A quantitative prediction of the biological, ecotoxicological or pharmaceutical activity of a molecule. It is based upon structure and activity information gathered from a series of similar compounds.
The relationship between the chemical structure of a compound and its biological or pharmacological activity. Compounds are often classed together because they have structural characteristics in common including shape, size, stereochemical arrangement, and distribution of functional groups.
The location of the atoms, groups or ions relative to one another in a molecule, as well as the number, type and location of covalent bonds.
Hallucinogenic alkaloid isolated from the flowering heads (peyote) of Lophophora (formerly Anhalonium) williamsii, a Mexican cactus used in Indian religious rites and as an experimental psychotomimetic. Among its cellular effects are agonist actions at some types of serotonin receptors. It has no accepted therapeutic uses although it is legal for religious use by members of the Native American Church.
A plant species of the Salvia genus known as a spice and medicinal plant.
The molecular designing of drugs for specific purposes (such as DNA-binding, enzyme inhibition, anti-cancer efficacy, etc.) based on knowledge of molecular properties such as activity of functional groups, molecular geometry, and electronic structure, and also on information cataloged on analogous molecules. Drug design is generally computer-assisted molecular modeling and does not include pharmacokinetics, dosage analysis, or drug administration analysis.
Models used experimentally or theoretically to study molecular shape, electronic properties, or interactions; includes analogous molecules, computer-generated graphics, and mechanical structures.
The characteristic three-dimensional shape of a molecule.
Theoretical representations that simulate the behavior or activity of chemical processes or phenomena; includes the use of mathematical equations, computers, and other electronic equipment.
The parts of a macromolecule that directly participate in its specific combination with another molecule.
The rate dynamics in chemical or physical systems.
A molecule that binds to another molecule, used especially to refer to a small molecule that binds specifically to a larger molecule, e.g., an antigen binding to an antibody, a hormone or neurotransmitter binding to a receptor, or a substrate or allosteric effector binding to an enzyme. Ligands are also molecules that donate or accept a pair of electrons to form a coordinate covalent bond with the central metal atom of a coordination complex. (From Dorland, 27th ed)
The order of amino acids as they occur in a polypeptide chain. This is referred to as the primary structure of proteins. It is of fundamental importance in determining PROTEIN CONFORMATION.
The characteristic 3-dimensional shape of a protein, including the secondary, supersecondary (motifs), tertiary (domains) and quaternary structure of the peptide chain. PROTEIN STRUCTURE, QUATERNARY describes the conformation assumed by multimeric proteins (aggregates of more than one polypeptide chain).
Spectroscopic method of measuring the magnetic moment of elementary particles such as atomic nuclei, protons or electrons. It is employed in clinical applications such as NMR Tomography (MAGNETIC RESONANCE IMAGING).
Descriptions of specific amino acid, carbohydrate, or nucleotide sequences which have appeared in the published literature and/or are deposited in and maintained by databanks such as GENBANK, European Molecular Biology Laboratory (EMBL), National Biomedical Research Foundation (NBRF), or other sequence repositories.
The process in which substances, either endogenous or exogenous, bind to proteins, peptides, enzymes, protein precursors, or allied compounds. Specific protein-binding measures are often used as assays in diagnostic assessments.
Most abundant proteins in COBRA venom; basic polypeptides of 57 to 62 amino acids with four disulfide bonds and a molecular weight of less than 7000; causes skeletal and cardiac muscle contraction, interferes with neuromuscular and ganglionic transmission, depolarizes nerve, muscle and blood cell membranes, thus causing hemolysis.
Compounds based on CHALCONE. They are important intermediates in the formation of FLAVONOIDS.
The phenomenon whereby compounds whose molecules have the same number and kind of atoms and the same atomic arrangement, but differ in their spatial relationships. (From McGraw-Hill Dictionary of Scientific and Technical Terms, 5th ed)
The facilitation of a chemical reaction by material (catalyst) that is not consumed by the reaction.
Compounds with a 5-membered ring of four carbons and an oxygen. They are aromatic heterocycles. The reduced form is tetrahydrofuran.
Large collections of small molecules (molecular weight about 600 or less), of similar or diverse nature which are used for high-throughput screening analysis of the gene function, protein interaction, cellular processing, biochemical pathways, or other chemical interactions.
A characteristic feature of enzyme activity in relation to the kind of substrate on which the enzyme or catalytic molecule reacts.
The relationship between the dose of an administered drug and the response of the organism to the drug.
The physical phenomena describing the structure and properties of atoms and molecules, and their reaction and interaction processes.
Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.
The process of finding chemicals for potential therapeutic use.
The study of CHEMICAL PHENOMENA and processes in terms of the underlying PHYSICAL PHENOMENA and processes.
Preclinical testing of drugs in experimental animals or in vitro for their biological and toxic effects and potential clinical applications.
The concentration of a compound needed to reduce population growth of organisms, including eukaryotic cells, by 50% in vitro. Though often expressed to denote in vitro antibacterial activity, it is also used as a benchmark for cytotoxicity to eukaryotic cells in culture.
Substances that influence the course of a chemical reaction by ready combination with free radicals. Among other effects, this combining activity protects pancreatic islets against damage by cytokines and prevents myocardial and pulmonary perfusion injuries.
The interaction of two or more substrates or ligands with the same binding site. The displacement of one by the other is used in quantitative and selective affinity measurements.
Substances that reduce the growth or reproduction of BACTERIA.
Any tests that demonstrate the relative efficacy of different chemotherapeutic agents against specific microorganisms (i.e., bacteria, fungi, viruses).
Members of the class of compounds composed of AMINO ACIDS joined together by peptide bonds between adjacent amino acids into linear, branched or cyclical structures. OLIGOPEPTIDES are composed of approximately 2-12 amino acids. Polypeptides are composed of approximately 13 or more amino acids. PROTEINS are linear polypeptides that are normally synthesized on RIBOSOMES.
A bibliographic database that includes MEDLINE as its primary subset. It is produced by the National Center for Biotechnology Information (NCBI), part of the NATIONAL LIBRARY OF MEDICINE. PubMed, which is searchable through NLM's Web site, also includes access to additional citations to selected life sciences journals not in MEDLINE, and links to other resources such as the full-text of articles at participating publishers' Web sites, NCBI's molecular biology databases, and PubMed Central.
Controlled vocabulary thesaurus produced by the NATIONAL LIBRARY OF MEDICINE. It consists of sets of terms naming descriptors in a hierarchical structure that permits searching at various levels of specificity.
Any woven or knit material of open texture used in surgery for the repair, reconstruction, or substitution of tissue. The mesh is usually a synthetic fabric made of various polymers. It is occasionally made of metal.
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Activities performed to identify concepts and aspects of published information and research reports.
An alkylating agent structurally similar to MITOMYCIN and found to be effective in the treatment of leukemia and various other neoplasms in mice. It causes leukemia and thrombocytopenia in almost all human patients.
Risk or hazard associated with the handling and use of chemicals.
A 2,4,6-trinitrotoluene, which is an explosive chemical that can cause skin irritation and other toxic consequences.
A synthetic hormone with anabolic and androgenic properties and moderate progestational activity.
C18 steroid with androgenic and anabolic properties. It is generally prepared from alkyl ethers of ESTRADIOL to resemble TESTOSTERONE but less one carbon at the 19 position.
An anabolic steroid with some progestational activity and little androgenic effect.
These compounds stimulate anabolism and inhibit catabolism. They stimulate the development of muscle mass, strength, and power.
Works containing information articles on subjects in every field of knowledge, usually arranged in alphabetical order, or a similar work limited to a special field or subject. (From The ALA Glossary of Library and Information Science, 1983)
A potent androgenic steroid and major product secreted by the LEYDIG CELLS of the TESTIS. Its production is stimulated by LUTEINIZING HORMONE from the PITUITARY GLAND. In turn, testosterone exerts feedback control of the pituitary LH and FSH secretion. Depending on the tissues, testosterone can be further converted to DIHYDROTESTOSTERONE or ESTRADIOL.
A potent androgenic metabolite of TESTOSTERONE. It is produced by the action of the enzyme 3-OXO-5-ALPHA-STEROID 4-DEHYDROGENASE.

Action of partially thiolated polynucleotides on the DNA polymerase alpha from regenerating rat liver. (1/32454)

The effects of partially thiolated polynucleotides on the DNA polymerase alpha from regenerating rat liver were investigated. The enzyme was isolated from the nuclear fraction essentially according to the method of Baril et al.; it was characterized as the alpha polymerase on the basis of its response to synthetic templates and its inhibition with N-ethylmaleimide. Although polycytidylic acid had no effect on the DNA polymerase alpha either as a template or as an inhibitor, partially thiolated polycytidylic acid (MPC) was found to be a potent inhibitor, its activity being directly related to its extent of thiolation (percentage of 5-mercaptocytidylate units in the polymer). In comparison, the DNA polymerase beta which was purified from normal rat liver nuclear fraction, was much less sensitive to inhibition by MPC. Analysis of the inhibition of the alpha polymerase by the method of Lineweaver and Burk showed that the inhibitory action of MPC was competitively reversible with the DNA template, but the binding of the 7.2%-thiolated MPC to the enzyme was much stronger than that of the template (Ki/Km less than 0.03). Polyuridylic acid as such showed some inhibitory activity which increased on partial thiolation, but the 8.4%-thiolated polyuridylic acid was less active than the 7.2% MPC. When MPC was annealed with polyinosinic acid, it lost 80% of its inhibitory activity in the double-stranded configuration. However, 1 to 2%-thiolated DNA isolates were significantly more potent inhibitors than were comparable (1.2%-thiolated) MPC and showed competitive reversibility with the unmodified (but "activated") DNA template. These results indicate that the inhibitory activities of partially thiolated polynucleotides depend not only on the percentage of 5-mercapto groups but also on the configuration, base composition, and other specific structural properties.  (+info)

Cooperative binding of heat shock factor to the yeast HSP82 promoter in vivo and in vitro. (2/32454)

Previous work has shown that heat shock factor (HSF) plays a central role in remodeling the chromatin structure of the yeast HSP82 promoter via constitutive interactions with its high-affinity binding site, heat shock element 1 (HSE1). The HSF-HSE1 interaction is also critical for stimulating both basal (noninduced) and induced transcription. By contrast, the function of the adjacent, inducibly occupied HSE2 and -3 is unknown. In this study, we examined the consequences of mutations in HSE1, HSE2, and HSE3 on HSF binding and transactivation. We provide evidence that in vivo, HSF binds to these three sites cooperatively. This cooperativity is seen both before and after heat shock, is required for full inducibility, and can be recapitulated in vitro on both linear and supercoiled templates. Quantitative in vitro footprinting reveals that occupancy of HSE2 and -3 by Saccharomyces cerevisiae HSF (ScHSF) is enhanced approximately 100-fold through cooperative interactions with the HSF-HSE1 complex. HSE1 point mutants, whose basal transcription is virtually abolished, are functionally compensated by cooperative interactions with HSE2 and -3 following heat shock, resulting in robust inducibility. Using a competition binding assay, we show that the affinity of recombinant HSF for the full-length HSP82 promoter is reduced nearly an order of magnitude by a single-point mutation within HSE1, paralleling the effect of these mutations on noninduced transcript levels. We propose that the remodeled chromatin phenotype previously shown for HSE1 point mutants (and lost in HSE1 deletion mutants) stems from the retention of productive, cooperative interactions between HSF and its target binding sites.  (+info)

The abundance of cell cycle regulatory protein Cdc4p is controlled by interactions between its F box and Skp1p. (3/32454)

Posttranslational modification of a protein by ubiquitin usually results in rapid degradation of the ubiquitinated protein by the proteasome. The transfer of ubiquitin to substrate is a multistep process. Cdc4p is a component of a ubiquitin ligase that tethers the ubiquitin-conjugating enzyme Cdc34p to its substrates. Among the domains of Cdc4p that are crucial for function are the F-box, which links Cdc4p to Cdc53p through Skp1p, and the WD-40 repeats, which are required for binding the substrate for Cdc34p. In addition to Cdc4p, other F-box proteins, including Grr1p and Met30p, may similarly act together with Cdc53p and Skp1p to function as ubiquitin ligase complexes. Because the relative abundance of these complexes, known collectively as SCFs, is important for cell viability, we have sought evidence of mechanisms that modulate F-box protein regulation. Here we demonstrate that the abundance of Cdc4p is subject to control by a peptide segment that we term the R-motif (for "reduced abundance"). Furthermore, we show that binding of Skp1p to the F-box of Cdc4p inhibits R-motif-dependent degradation of Cdc4p. These results suggest a general model for control of SCF activities.  (+info)

The Gab1 PH domain is required for localization of Gab1 at sites of cell-cell contact and epithelial morphogenesis downstream from the met receptor tyrosine kinase. (4/32454)

Stimulation of the hepatocyte growth factor (HGF) receptor tyrosine kinase, Met, induces mitogenesis, motility, invasion, and branching tubulogenesis of epithelial and endothelial cell lines in culture. We have previously shown that Gab1 is the major phosphorylated protein following stimulation of the Met receptor in epithelial cells that undergo a morphogenic program in response to HGF. Gab1 is a member of the family of IRS-1-like multisubstrate docking proteins and, like IRS-1, contains an amino-terminal pleckstrin homology domain, in addition to multiple tyrosine residues that are potential binding sites for proteins that contain SH2 or PTB domains. Following stimulation of epithelial cells with HGF, Gab1 associates with phosphatidylinositol 3-kinase and the tyrosine phosphatase SHP2. Met receptor mutants that are impaired in their association with Gab1 fail to induce branching tubulogenesis. Overexpression of Gab1 rescues the Met-dependent tubulogenic response in these cell lines. The ability of Gab1 to promote tubulogenesis is dependent on its pleckstrin homology domain. Whereas the wild-type Gab1 protein is localized to areas of cell-cell contact, a Gab1 protein lacking the pleckstrin homology domain is localized predominantly in the cytoplasm. Localization of Gab1 to areas of cell-cell contact is inhibited by LY294002, demonstrating that phosphatidylinositol 3-kinase activity is required. These data show that Gab1 is an important mediator of branching tubulogenesis downstream from the Met receptor and identify phosphatidylinositol 3-kinase and the Gab1 pleckstrin homology domain as crucial for subcellular localization of Gab1 and biological responses.  (+info)

Different regulation of the p53 core domain activities 3'-to-5' exonuclease and sequence-specific DNA binding. (5/32454)

In this study we further characterized the 3'-5' exonuclease activity intrinsic to wild-type p53. We showed that this activity, like sequence-specific DNA binding, is mediated by the p53 core domain. Truncation of the C-terminal 30 amino acids of the p53 molecule enhanced the p53 exonuclease activity by at least 10-fold, indicating that this activity, like sequence-specific DNA binding, is negatively regulated by the C-terminal basic regulatory domain of p53. However, treatments which activated sequence-specific DNA binding of p53, like binding of the monoclonal antibody PAb421, which recognizes a C-terminal epitope on p53, or a higher phosphorylation status, strongly inhibited the p53 exonuclease activity. This suggests that at least on full-length p53, sequence-specific DNA binding and exonuclease activities are subject to different and seemingly opposing regulatory mechanisms. Following up the recent discovery in our laboratory that p53 recognizes and binds with high affinity to three-stranded DNA substrates mimicking early recombination intermediates (C. Dudenhoeffer, G. Rohaly, K. Will, W. Deppert, and L. Wiesmueller, Mol. Cell. Biol. 18:5332-5342), we asked whether such substrates might be degraded by the p53 exonuclease. Addition of Mg2+ ions to the binding assay indeed started the p53 exonuclease and promoted rapid degradation of the bound, but not of the unbound, substrate, indicating that specifically recognized targets can be subjected to exonucleolytic degradation by p53 under defined conditions.  (+info)

The highly conserved beta-hairpin of the paired DNA-binding domain is required for assembly of Pax-Ets ternary complexes. (6/32454)

Pax family transcription factors bind DNA through the paired domain. This domain, which is comprised of two helix-turn-helix motifs and a beta-hairpin structure, is a target of mutations in congenital disorders of mice and humans. Previously, we showed that Pax-5 (B-cell-specific activator protein) recruits proteins of the Ets proto-oncogene family to bind a composite DNA site that is essential for efficient transcription of the early-B-cell-specific mb-1 promoter. Here, evidence is provided for specific interactions between Ets-1 and the amino-terminal subdomains of Pax proteins. By tethering deletion fragments of Pax-5 to a heterologous DNA-binding domain, we show that 73 amino acids (amino acids 12 to 84) of its amino-terminal subdomain can recruit the ETS domain of Ets-1 to bind the composite site. Furthermore, an amino acid (Gln22) within the highly conserved beta-hairpin motif of Pax-5 is essential for efficient recruitment of Ets-1. The ability to recruit Ets proteins to bind DNA is a shared property of Pax proteins, as demonstrated by cooperative DNA binding of Ets-1 with sequences derived from the paired domains of Pax-2 and Pax-3. The strict conservation of sequences required for recruitment of Ets proteins suggests that Pax-Ets interactions are important for regulating transcription in diverse tissues during cellular differentiation.  (+info)

Ligand substitution of receptor targeted DNA complexes affects gene transfer into hepatoma cells. (7/32454)

We have targeted the serpin enzyme complex receptor for gene transfer in human hepatoma cell lines using peptides < 30 amino acids in length which contain the five amino acid recognition sequence for this receptor, coupled to poly K of average chain length 100 K, using the heterobifunctional coupling reagent sulfo-LC SPDP. The number of sulfo-LC SPDP modified poly-L-lysine residues, as well as the degree of peptide substitution was assessed by nuclear magnetic resonance spectroscopy. Conjugates were prepared in which 3.5%, 7.8% or 26% of the lysine residues contained the sulfo-LC SPDP moiety. Each of these conjugates was then coupled with ligand peptides so that one in 370, one in 1039, or one in 5882 lysines were substituted with receptor ligand. Electron microscopy and atomic force microscopy were used to assess complex structure and size. HuH7 human hepatoma cells were transfected with complexes of these conjugates with the plasmid pGL3 and luciferase expression measured 2 to 16 days after treatment. All the protein conjugates in which 26% of the K residues were modified with sulfo-LC SPDP were poor gene transfer reagents. Complexes containing less substituted poly K, averaged 17 +/- 0.5 nm in diameter and gave peak transgene expression of 3-4 x 10(6) ILU/mg which persisted (> 7 x 10(5) ILU) at 16 days. Of these, more substituted polymers condensed DNA into complexes averaging 20 +/- 0.7 nm in diameter and gave five-fold less luciferase than complexes containing less substituted conjugates. As few as eight to 11 ligands per complex are optimal for DNA delivery via the SEC receptor. The extent of substitution of receptor-mediated gene transfer complexes affects the size of the complexes, as well as the intensity and duration of transgene expression. These observations may permit tailoring of complex construction for the usage required.  (+info)

Kinetics of oxidation of aliphatic and aromatic thiols by myeloperoxidase compounds I and II. (8/32454)

Myeloperoxidase (MPO) is the most abundant protein in neutrophils and plays a central role in microbial killing and inflammatory tissue damage. Because most of the non-steroidal anti-inflammatory drugs and other drugs contain a thiol group, it is necessary to understand how these substrates are oxidized by MPO. We have performed transient kinetic measurements to study the oxidation of 14 aliphatic and aromatic mono- and dithiols by the MPO intermediates, Compound I (k3) and Compound II (k4), using sequential mixing stopped-flow techniques. The one-electron reduction of Compound I by aromatic thiols (e.g. methimidazole, 2-mercaptopurine and 6-mercaptopurine) varied by less than a factor of seven (between 1.39 +/- 0.12 x 10(5) M(-1) s(-1) and 9.16 +/- 1.63 x 10(5) M(-1) s(-1)), whereas reduction by aliphatic thiols was demonstrated to depend on their overall net charge and hydrophobic character and not on the percentage of thiol deprotonation or redox potential. Cysteamine, cysteine methyl ester, cysteine ethyl ester and alpha-lipoic acid showed k3 values comparable to aromatic thiols, whereas a free carboxy group (e.g. cysteine, N-acetylcysteine, glutathione) diminished k3 dramatically. The one-electron reduction of Compound II was far more constrained by the nature of the substrate. Reduction by methimidazole, 2-mercaptopurine and 6-mercaptopurine showed second-order rate constants (k4) of 1.33 +/- 0.08 x 10(5) M(-1) s(-1), 5.25 +/- 0.07 x 10(5) M(-1) s(-1) and 3.03 +/- 0.07 x 10(3) M(-1) s(-1). Even at high concentrations cysteine, penicillamine and glutathione could not reduce Compound II, whereas cysteamine (4.27 +/- 0.05 x 10(3) M(-1) s(-1)), cysteine methyl ester (8.14 +/- 0.08 x 10(3) M(-1) s(-1)), cysteine ethyl ester (3.76 +/- 0.17 x 10(3) M(-1) s(-1)) and alpha-lipoic acid (4.78 +/- 0.07 x 10(4) M(-1) s(-1)) were demonstrated to reduce Compound II and thus could be expected to be oxidized by MPO without co-substrates.  (+info)

TY - JOUR. T1 - Pharmacophore based three dimensional structure activity relationship studies on a novel series of pyrimidine-7-ones as selective inhibitors of cdk4. AU - Pai, Aravinda. AU - Jayashree, B. S.. AU - Jeyaprakash, R. S.. AU - Kini, Suvarna G.. AU - Lobo, Richard. PY - 2017/1/1. Y1 - 2017/1/1. N2 - Drug discovery based on the pharmacophore searching is used in the leading modification and searching programmes. In this context, it was thought appropriate to extensively perform pharmacophoric searching in our laboratory for identifying an ideal scaffold for designing an anticancer candidate that eventually could emerge out to become a CDK inhibitor. Four feature pharmacophores consisting of a dual hydrogen bond acceptor site, a hydrogen bond donor site and a positive ionic group as characteristic pharmacophoric features were developed for a novel series of pyrimidin-7-ones for the selective inhibition of CDK4. The hypothesis AADP20 resulted in a statistically reliable 3D QSAR model ...
PubMed comprises more than 30 million citations for biomedical literature from MEDLINE, life science journals, and online books. Citations may include links to full-text content from PubMed Central and publisher web sites.
TY - JOUR. T1 - Effects of alkyl side chain modification of coenzyme Q10 on mitochondrial respiratory chain function and cytoprotection. AU - Fash, David M.. AU - Khdour, Omar M.. AU - Sahdeo, Sunil J.. AU - Goldschmidt, Ruth. AU - Jaruvangsanti, Jennifer. AU - Dey, Sriloy. AU - Arce, Pablo M.. AU - Collin, Valérie C.. AU - Cortopassi, Gino A. AU - Hecht, Sidney M.. PY - 2013/4/15. Y1 - 2013/4/15. N2 - The effect of the alkyl side chain length of coenzyme Q10 on mitochondrial respiratory chain function has been investigated by the use of synthetic ubiquinone derivatives. Three analogues (3, 4 and 6) were identified that exhibited significantly improved effects on mitochondrial oxygen consumption and mitochondrial membrane potential, and also conferred significant cytoprotection on cultured mammalian cells in which glutathione had been depleted by treatment with diethyl maleate. The analogues also exhibited lesser inhibition of the electron transport chain than idebenone. The results obtained ...
Inhibition of 15-lipoxygenases by flavonoids: structure-activity relations and mode of action. Biochem Pharmacol. 2003 Mar 01; 65(5):773-81 ...
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div class=citation vocab=http://schema.org/,,i class=fa fa-external-link-square fa-fw,,/i, Data from ,span resource=http://link.lib.byu.edu/resource/elrIjMIuaD0/ typeof=Organization http://bibfra.me/vocab/lite/Meeting,,span property=name http://bibfra.me/vocab/lite/label,,a href=http://link.lib.byu.edu/resource/elrIjMIuaD0/,ACS Symposium on Structure-Activity Relationships in Heterogeneous Catalysis, 1990,/a,,/span, - ,span property=potentialAction typeOf=OrganizeAction,,span property=agent typeof=LibrarySystem http://library.link/vocab/LibrarySystem resource=http://link.lib.byu.edu/,,span property=name http://bibfra.me/vocab/lite/label,,a property=url href=http://link.lib.byu.edu/,Brigham Young University,/a,,/span,,/span,,/span,,/span,,/div ...
The most active analogues were identified at the greatest concentration of even with having an additional benzyl ring to its parent compound T837
TY - JOUR. T1 - Structure-activity profiles of eleutherobin analogs and their cross- resistance in Taxol-resistant cell lines. AU - McDaid, Hayley M.. AU - Bhattacharya, Samit K.. AU - Chen, Xiao Tao. AU - He, Lifeng. AU - Shen, Heng Jia. AU - Gutteridge, Clare E.. AU - Horwitz, Susan Band. AU - Danishefsky, Samuel J.. N1 - Funding Information: This research was supported by grants from the National Institutes of Health (CA 39821 to S.B.H and CA 28824 to S.J.D.) H.M. McDaid á L. He á H.-J. Shen á S.B. Horwitz (&) Department of Molecular Pharmacology, Albert Einstein College of Medicine, 1300 Morris Park Avenue, Bronx, NY 10461, USA Tel. +1-718-430-2163; Fax +1-718-430-8922. PY - 1999. Y1 - 1999. N2 - Purpose: Eleutherobin, a natural product, is an antimitotic agent that promotes the polymerization of stable microtubules. Although its mechanism of action is similar to that of Taxol, its structure is distinct. A structure- activity profile of synthetic eleutherobin derivatives that have ...
Trebert-Haeberlin, S., Lux, F., Karl, J., Spruss, Thilo und Schönenberger, Helmut (1987) Determination of platinum and biologically important trace elements in structure-activity relationship studies on platinum-containing anti-cancer drugs. Special procedures for removing phosphorus-32 as well as for the estimation of molybdenum-99 and gold-199. Journal of radioanalytical and nuclear chemistry 113 (2), S. 461-467 ...
Title: Flavonoids as Promising Lead Compounds in Type 2 Diabetes Mellitus: Molecules of Interest and Structure-Activity Relationship. VOLUME: 18 ISSUE: 17. Author(s):E. Nicolle, F. Souard, P. Faure and A. Boumendjel. Affiliation:Universite de Grenoble I/CNRS, UMR 5063, Departement de Pharmacochimie Moleculaire, BP 53 F-38041 Grenoble Cedex 9, France.. Keywords:Flavonoids, antioxidants, antidiabetic, inhibitors, α-glycosidase, glucose transport, aldose reductase, structure-activity relationship, mechanism of action, hyperglycemia. Abstract: There is evidence that hyperglycemia results in the generation of reactive oxygen species, leading to oxidative stress in various tissues, including vascular system. An important link between oxidative stress, inflammatory response and insulin activity is now well established. The ability of antioxidants to protect against the deleterious effects of hyperglycemia and also to improve glucose metabolism and intake must be considered as leads of choice in ...
TY - JOUR. T1 - Highly stable, anion conductive, comb-shaped copolymers for alkaline fuel cells. AU - Li, Nanwen. AU - Leng, Yongjun. AU - Hickner, Michael A.. AU - Wang, Chao Yang. PY - 2013/7/10. Y1 - 2013/7/10. N2 - To produce an anion-conductive and durable polymer electrolyte for alkaline fuel cell applications, a series of quaternized poly(2,6-dimethyl phenylene oxide)s containing long alkyl side chains pendant to the nitrogen-centered cation were synthesized using a Menshutkin reaction to form comb-shaped structures. The pendant alkyl chains were responsible for the development of highly conductive ionic domains, as confirmed by small-angle X-ray scattering (SAXS). The comb-shaped polymers having one alkyl side chain showed higher hydroxide conductivities than those with benzyltrimethyl ammonium moieties or structures with more than one alkyl side chain per cationic site. The highest conductivity was observed for comb-shaped polymers with benzyldimethylhexadecyl ammonium cations. The ...
Date Published: Saturday, March 1, 2003 Biochem Pharmacol 2003, 65 (5), 773-81. Authors: ​Sadik, C. D.; Sies, H.; Schewe, T. Brief:
Positions A and B. Exocyclic substituents on AcF-[OPdChaWR]. Three analogs (16-18) simultaneously varied substituents at positions A and B on the cyclic scaffold (Table 1). Complete removal of the acetylated Phe (16), leaving only the cyclic component, diminished receptor affinity to undetectable levels. Attaching a cinnamoyl substitutent (17) to the macrocycle reduced (26-fold) receptor affinity, but hydrocinnamyl (18) did not alter C5aR affinity or antagonist potency. The negligible affinity of the cyclic scaffold [OPdChaWR] reveals how important the exocyclic component is for high affinity with C5aR. Because the substituent at position A is not crucial for binding, the Phe side chain contributes substantially to receptor affinity. Flexibility in the exocyclic appendage is important, the trans double bond of the cinnamoyl group has low affinity for the receptor, whereas the more flexible saturated hydrocinnamoyl appendage has affinity and potency comparable with 1.. Position C. Substitution of ...
In addition to inversion of the stereochemistry of the 15S-hydroxyl group of PGD2, various other modifications of the substituents at C15 of PGD2 have little effect on DP2-mediated responses. For example, oxidation of the hydroxyl group to a keto group, as in 13,14-dihydro-15-keto-PGD2, only slightly reduces DP2 agonist activity but completely abolishes DP1 agonist activity (Gervais et al., 2001; Hirai et al., 2001; Monneret et al., 2001). Likewise, removal of the 15-hydroxyl group coupled with the addition of a double bond to the alkyl side chain of PGD2 (15-deoxy-Δ12,14-PGD2) does not affect DP2 activity (Monneret et al., 2002) but dramatically reduces DP1-mediated responses (Bundy et al., 1983). As noted above, inversion of the stereochemistry at C15 coupled with addition of a methyl group increases potency at the DP2 receptor and nearly completely eliminates it at the DP1 receptor (Monneret et al., 2003). These findings might be interpreted to suggest that the alkyl side chain of PGD2 does ...
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The duocarmycins are potent antitumor agents with potential for use in the development of antibody-drug conjugates (ADCs) as well as being clinical candidates…
Hereunder, we highlight bacterial membrane anionic lipids as attractive targets in the design of antibacterial drugs which can be effective against both Gram-positive and Gram-negative resistant bacteria. In this approach, first, molecular foundations and structure-activity relationships are laid out for membrane-targeting drugs and drug candidates from the structure and physicochemical properties of the main membrane targets, describing, as well, the corresponding identified resistances. Second, this approach is illustrated by the history of the emergence of antibacterial and antifungal amphiphilic aminoglycosides (AAGs) which are active against Gram-positive and Gram-negative resistant bacteria. AAGs have resulted from intensive medicinal chemistry development of a group of old antibiotic drugs known as aminoglycosides (AGs), which target ribosomal RNA. The aforementioned AAGs are being used towards discovering new antibiotics which are less toxic and less susceptible to resistance. The ...
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The protein kinases are a large family of enzymes that play a fundamental role in propagating signals within the cell. Because of the high degree of binding site similarity shared among protein kinases, designing drug compounds with high specificity among the kinases has proven difficult. However, computational approaches to comparing the 3-dimensional geometry and physicochemical properties of key binding site residues, referred to here as substructures, have been shown to be informative of inhibitor selectivity. This thesis introduces two fundamental approaches for the comparative analysis of substructure similarity and demonstrates the importance of each method on a variety of large protein structure datasets for multiple biological applications. The Family-wise Alignment of SubStructural Templates Framework (The FASST Framework) provides an unsupervised learning approach for identifying substructure clusterings. The substructure clusterings identified by FASST allow for the automatic ...
Adrenodoxin, Escherichia Coli, Kinetics, Molecular Cloning, Point Mutation, Polymerase Chain Reaction, Protein Binding, Recombinant Proteins, Structure-Activity ...
0041] In reference to chemicals, such as organic chemicals, analog or derivative relates to a chemical molecule that is similar to another chemical substance in structure and function, often differing structurally by a single element or group, but may differ by differ by modification of more than one group (e.g., 2, 3, or 4 groups) if it retains the same function as the parental chemical. Such modifications are routine to persons skilled in the art, and include, for example, additional or substituted chemical moieties, such as esters or amides of an acid, protecting groups such as a benzyl group for an alcohol or thiol, and tert-butoxylcarbonyl groups for an amine. Also included are modifications to alkyl side chains, such as alkyl substitutions (e.g., methyl, dimethyl, ethyl, etc.), modifications to the level of saturation or unsaturation of side chains, and the addition of modified groups such as substituted phenyl and phenoxy. Derivatives may also include conjugates, such as biotin or ...
1AAQ: Hydroxyethylene isostere inhibitors of human immunodeficiency virus-1 protease: structure-activity analysis using enzyme kinetics, X-ray crystallography, and infected T-cell assays.
Mokrosz, M. J.; Mokrosz, J. L.; Duszyńska, B.; Dereń-Wesołek, A.; Kłodzińska, A.; Kowalski, P.; Charakchieva-Minol, S.; Tatarczyńska, E.; Kowalska, T.; Majka, Z.; Chojnacka-Wójcik, E.; Misztal, S. 5-HT1A and 5-HT2A receptor affinity and functional profile of some N-[3-(4-aryl-1-piperazinyl)propyl] derivatives of indolin-2(1H)-one, quinolin-2(1H)-one and isoquinolin-1(2H)-one. Part 30: Structure-activity relationship studies of CNS agents. Pharmazie 1997, 52, 423-428 (http://www.ncbi.nlm.nih.gov/pubmed/9260266 ...
A novel series of imidazol-5-yl carbinols and their 4-chlorobenzoyl esters has been synthesized by the Grignard reaction and subsequent esterification. These compounds were screened for their antimicrobial activities in an agar diffusion assay. The compounds with C10 to C12-alkyl side chains displayed significant antimycotic activity.
The present invention provides novel pharmaceutical compositions comprising aminoalkyl phosphorothioate compounds in combination with surfactants, hydrotropes and chelating agents. The compositions are well-suited for subcutaneous administration.
1EET: Urea-PETT compounds as a new class of HIV-1 reverse transcriptase inhibitors. 3. Synthesis and further structure-activity relationship studies of PETT analogues.
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The relationship between the chemical structure of a compound and its biological or pharmacological activity. Compounds are often classed together because they have structural characteristics in common including shape, size, stereochemical arrangement, and distribution of functional groups.. Year introduced: 1972. PubMed search builder options. Subheadings: ...
The synthesis and thermotropic properties of four homologous series of salicylaldimine-based dimer liquid crystals are reported. Two 4-(4-alkoxy-2-hydroxybenzylideneamino) benzoyloxy groups are connected to a central part consisting of a 1,3-phenylene, 1,5-pentylene, 2,2-dimethyl- 1,5-pentylene or 3,3-dimethyl-1,5-pentylene unit. The terminal alkoxy chains have been varied from 4 to 16 carbon atoms in length. All the compounds exhibit liquid crystalline phases whose behaviour depends on the nature of the central part and the length of the alkoxy terminal chains. All compounds of the series with the central phenyl part exhibit enantiotropic B-phases, and the sequence B-6 - B-1 - B-2 on increasing terminal chain length was observed. Replacement of the phenyl group with a pentyl central group partly suppresses the formation of B-phases. The longer homologues of this series show the B1 phase, while the shorter exhibit an intercalated SmCc mesophase. The introduction of methyl substituents to the ...
In the present study, we have evaluated the impacts of point mutations on structural and functional evolution of hypothetical proteins identical to bacterial AD
The Medicinal chemistry course deals with the drug discovery, design and development. Attention is paid to the description of the mechanism of action of drugs, to interactions of drugs with their molecular targets (e.g. enzymes and receptors), and to the study of physico-chemical properties of compounds. The relationship between biological properties (activity) of the compounds and their chemical structure (structure-activity relationship (SAR) study) is discussed as well. During the course, common classes of drugs (e.g. antibiotics, antivirals, anticancer agents) and the basics of pharmacodynamics (what the drug does to the body) and pharmacokinetics (what the body does to the drug), including ADMET (absorption, distribution, metabolism, excretion, toxicity) are also discussed. An excursion to IOCB (medicinal chemistry, virology, biochemical pharmacology) will also be part of the course ...
Fingerprint Dive into the research topics of Nonlinear Optical Properties of the Linear Quadrupolar Molecule: Structure-Function Relationship Based on a Three-State Model. Together they form a unique fingerprint. ...
Structure-activity studies of a series of dipyrazolo[3,4-b:3,4-d]pyridin-3-ones binding to the immune regulatory protein B7.1 ...
Ceccarelli, SM; Jaeschke, G; Buettelmann, B; Huwyler, J; Kolczewski, S; Peters, JU; Prinssen, E; Porter, R; et al. (2007). „Rational design, synthesis, and structure-activity relationship of benzoxazolones: New potent mglu5 receptor antagonists based on the fenobam structure. Bioorganic & medicinal chemistry letters. 17 (5): 1302-6. PMID 17189691. doi:10.1016/j.bmcl.2006.12.006 ...
Mologni, L. and Rostagno, R. and Brussolo, S. and Knowles, P.P. and Kjaer, S. and Murray-Rust, J. and Rosso, E. and Zambon, A. and Scapozza, L. and McDonald, Neil Q. and Lucchini, V. and Gambacorti-Passerini, C. (2010) Synthesis, structure-activity relationship and crystallographic studies of 3-substituted indolin-2-one RET inhibitors. Bioorganic & Medicinal Chemistry 18 (4), pp. 1482-1496. ISSN 1464-3391. ...
The synthesis and structure-activity relationship of a novel series of compounds with combined effects on 5-HT3A and 5-HT1A receptors and on the serotonin ...
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Is it ALWAYS the case that when there are substituents in a cyclic molecule, the equatorial position is more stable? (Even when the substituents are right next to each other so that one would be placed down and another up towards each other ...
Drugs that block pro-inflammatory cytokines or their receptors such as Enbrel (a soluble TNF1 receptor) or Anakinra (a soluble IL-1 receptor antagonist) have be...
It will help you to easily restore your male power and sexual abilities and regain your self-confidence. It is a generic of the world-famous brand, so that it costs much less than the original drug.. Now there are many medications with a similar effect on the mans body. Lets look at the main characteristics of Sildalis and its differences from the other analogs ...
Understanding the structure-function relationships at cellular, circuit, and organ-wide scale requires 3D anatomical and phenotypical maps, currently unavailable for many organs across species. At the root of this knowledge gap is the absence of a method that enables whole-organ imaging. Herein, we …
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A series of 1-isoquinolinylguanidines are shown to be potent inhibitors of uPA with selectivity over tPA and plasmin. Potency is… Expand ...
Structure-Based and Multiple Potential Three-Dimensional Quantitative Structure-Activity Relationship (SB-MP-3D-QSAR) for Inhibitor Design
According to our new market research study on Quantitative Structure-Activity Relationship (QSAR) Market Forecast to 2027 - COVID-19 Impact and Global Analysis - by Application and Industry, the market is expected to reach US$ 1,888.5 million in 2027 from US$ 1,388.1 million in 2019; it is estimated to grow at a CAGR of 4.0% from 2020 to 2027. The market growth is mainly attributed to the increasing adoption rate of modeling tools in drug discovery and rising investments for drug discovery. However, low adoption rate of the technique in emerging countries is hindering the quantitative structure-activity relationship market growth.. Based on application, the quantitative structure-activity relationship market is segmented into drug discovery, molecular modeling, chemical screening, regulatory and decision-making, and other applications. In 2019, the drug discovery segment accounted for the largest share, and it is further expected to register the highest CAGR in the market during the forecast ...
Method for developing a quantitative structure activity relationship that includes obtaining a training set of chemical compounds with molecular descriptors consisting of a number of multidimensional vectors with an activity class for each of the vectors; partitioning the multidimensional vectors into groups having interdependence; transforming the descriptors such that the interdependence of the groups is lessened; estimating a probability distribution of the descriptors by assuming that a probability distribution of a product of each of the groups is approximately equal to the probability distribution of the molecular descriptors; performing the partitioning, transforming and estimating steps for each of the activity classes; and, developing a probability distribution for the activity classes.
Diarylquinolines, synthesis pathways and quantitative structure-activity relationship studies leading to the discovery of TMC207 ...
TY - JOUR. T1 - In vitro antitrypanosomal activity of 12 low-molecular-weight antibiotics and observations of structure/activity relationships. AU - Iwatsuki, Masato. AU - Otoguro, Kazuhiko. AU - Ishiyama, Aki. AU - Namatame, Miyuki. AU - Nishihara-Tukashima, Aki. AU - Hashida, Junko. AU - Nakashima, Takuji. AU - Masuma, Rokuro. AU - Takahashi, Yoko. AU - Yamada, Haruki. AU - Ömura, Satoshi. N1 - Funding Information: This work was supported, in part, by funds from the Drugs for Neglected Diseases initiative (DNDi), Quality Assurance Framework of Higher Education from the Ministry of Education, Culture, Sports, Science and Technology, Japan (MEXT), and the All Kitasato Project Study (AKPS). We are grateful to Ms H Sekiguchi and Mr T Furusawa for their technical assistance.. PY - 2010/10. Y1 - 2010/10. KW - Antitrypanosomal. KW - low-molecular-weight antibiotics. KW - structure/activity relationships. UR - http://www.scopus.com/inward/record.url?scp=78049283272&partnerID=8YFLogxK. UR - ...
Title:Chalcones as Scavengers of HOCl and Inhibitors of Oxidative Burst: Structure-Activity Relationship Studies. VOLUME: 17 Author(s):Thaise Martins, Vera L.M. Silva, Artur M.S. Silva, José L.F.C. Lima, Eduarda Fernandes* and Daniela Ribeiro*. Affiliation:LAQV, REQUIMTE, Laboratory of Applied Chemistry, Department of Chemical Sciences, Faculty of Pharmacy, University of Porto, Porto, LAQV, REQUIMTE, Department of Chemistry, University of Aveiro, Aveiro, LAQV, REQUIMTE, Department of Chemistry, University of Aveiro, Aveiro, LAQV, REQUIMTE, Laboratory of Applied Chemistry, Department of Chemical Sciences, Faculty of Pharmacy, University of Porto, Porto, LAQV, REQUIMTE, Laboratory of Applied Chemistry, Department of Chemical Sciences, Faculty of Pharmacy, University of Porto, Porto, LAQV, REQUIMTE, Laboratory of Applied Chemistry, Department of Chemical Sciences, Faculty of Pharmacy, University of Porto, Porto. Keywords:Chalcones, hypochlorous acid, scavenging activity, reactive species, human ...
The natural product aigialomycin D (1) is a member of the resorcylic acid lactone (RAL) family possessing protein kinase inhibitory activities. This paper describes the synthesis of aigialomycin D and a series of its analogues and their activity for the inhibition of protein kinases related to cancer pathways. A preliminary study of these compounds in the inhibition of CDK2/cyclin A kinase has found that aigialomycin D and analogues 11 and 23 are moderate CDK2/cyclin A inhibitors with IC 50 values of ca. 20 μM. Kinase profiling of aigialomycin D against a panel of kinases has led to the identification of MNK2 as a promising target (IC 50 = 0.45 μM), and preliminary structure-activity relationship studies have been carried out to identify the essential functional groups for activity. © 2011 American Chemical Society ...
TY - JOUR. T1 - A conformational and structure-activity relationship study of cytotoxic 3,5-bis(arylidene)-4-piperidones and related N-acryloyl analogues. AU - Dimmock, J. R.. AU - Padmanilayam, M. P.. AU - Puthucode, R. N.. AU - Nazarali, A. J.. AU - Motaganahalli, N. L.. AU - Zello, G. A.. AU - Quail, J. W.. AU - Oloo, E. O.. AU - Kraatz, H. B.. AU - Prisciak, J. S.. AU - Allen, T. M.. AU - Santos, C. L.. AU - Balzarini, J.. AU - De Clercq, E.. AU - Manavathu, E. K.. PY - 2001/2/15. Y1 - 2001/2/15. N2 - A series of 3,5-bis(arylidene)-4-piperidones 1 and related N-acryloyl analogues 2 were prepared as candidate cytotoxic agents with a view to discerning those structural features which contributed to bioactivity. A number of the compounds were markedly cytotoxic toward murine P388 and L1210 leukemic cells and also to human Molt 4/C8 and CEM neoplasms. Approximately 40% of the IC50 values generated were lower than the figures obtained for melphalan. In virtually all cases, the N-acyl compounds ...
TY - JOUR. T1 - Design, synthesis and structure-activity relationship study of novel urea compounds as FGFR1 inhibitors to treat metastatic triple-negative breast cancer. AU - Ashraf-Uz-Zaman, Md. AU - Shahi, Sadisna. AU - Akwii, Racheal. AU - Sajib, Md Sanaullah. AU - Farshbaf, Mohammad Jodeiri. AU - Kallem, Raja Reddy. AU - Putnam, William. AU - Wang, Wei. AU - Zhang, Ruiwen. AU - Alvina, Karina. AU - Trippier, Paul C.. AU - Mikelis, Constantinos M.. AU - German, Nadezhda A.. N1 - Funding Information: K i determinations and receptor binding profiles were generously provided by the National Institute of Mental Healths Psychoactive Drug Screening Program , Contract # HHSN-271-2013-00017-C (NIMH PDSP). The NIMH PDSP is Directed by Bryan L. Roth MD, Ph.D. at the University of North Carolina at Chapel Hill and Project Officer Jamie Driscoll at NIMH, Bethesda MD, USA. Funding Information: This work is supported by the NIH 1R15CA231339-0 to N.G. and C.M., CPRIT RP170003 to T.P. and N.G, NIH R01 ...
A quantitative structure-activity relationship study on 6-aryl-pyrazolo (3,4-b) pyridines was performed to gain structural insight into the binding mode of the molecules to the glycogen synthase kinase -3α, an enzyme phosphorylate and inhibit Glycogen Synthase (GS) which is the rate limiting enzyme in the glycogen biosynthesis. The molecular modeling studies were performed using CS Chem. Office 2001 molecular modeling software version 6.0. Allinger`s MM2 force field by fixing Root Mean Square Gradient (RMS) to 0.1 Kcal mol-1 and semiemperical AM1 Hamiltonian method (MOPAC module) were used to minimize the energy and calculate descriptors. The thermodynamic and steric features of 6-aryl-pyrazolo (3,4-b) pyridines are highly correlated with GSK-3α inhibitory activity. The results of the study suggests that introduction of bulky groups at C-5 position of the pyrazolopyridine ring will increase the GSK-3α inhibitory potency as it may involve in hydrophobic interaction with the ATP binding site of ...
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TY - JOUR. T1 - Structure-function correlations in stroke. AU - Sathian, K.. AU - Crosson, Bruce. N1 - Publisher Copyright: © 2015 Elsevier Inc.. PY - 2015/3/4. Y1 - 2015/3/4. N2 - A variety of behavioral deficits can result from stroke. In this issue of Neuron, Corbetta etal. (2015) report that the deficits tend to cluster into just a few sets and are mostly associated with subcortical damage disrupting inter-regional connectivity.. AB - A variety of behavioral deficits can result from stroke. In this issue of Neuron, Corbetta etal. (2015) report that the deficits tend to cluster into just a few sets and are mostly associated with subcortical damage disrupting inter-regional connectivity.. UR - http://www.scopus.com/inward/record.url?scp=84924265168&partnerID=8YFLogxK. UR - http://www.scopus.com/inward/citedby.url?scp=84924265168&partnerID=8YFLogxK. U2 - 10.1016/j.neuron.2015.02.031. DO - 10.1016/j.neuron.2015.02.031. M3 - Short survey. C2 - 25741715. AN - SCOPUS:84924265168. VL - 85. SP - ...
NMR (Nuclear Magnetic Resonance) Spectroscopy has found significant applications in drug discovery based on its capacity to map molecular interactions at the atomic level. Chemical shifts, cross relaxation, and exchange of protons are among the NMR parameters which are highly sensitive to the exact environment of the molecules, and therefore yield information about whether a small molecule (candidate compound) binds to a target protein (receptor) or to other macromolecules. These NMR parameters are also used to exactly map the part of the macromolecular target to which the ligand is bound. Spectacular advances in the use of NMR spectroscopy in drug discovery and development have been triggered by a greater understanding of the disease process at the molecular level. Structure - Activity Relationship Studies in Drug Development by NMR Spectroscopy presents comprehensive reviews on NMR spectroscopic drug development written by leading experts in the field ...
TY - JOUR. T1 - Design strategies, structure activity relationship and mechanistic insights for purines as kinase inhibitors. AU - Sharma, Sahil. AU - Singh, Jagjeet. AU - Ojha, Ritu. AU - Singh, Harbinder. AU - Kaur, Manpreet. AU - Bedi, P. M.S.. AU - Nepali, Kunal. PY - 2016/4/13. Y1 - 2016/4/13. N2 - Kinases control a diverse set of cellular processes comprising of reversible phosphorylation of proteins. Protein kinases play a pivotal role in human tumor cell proliferation, migration and survival of neoplasia. In the recent past, purine based molecules have emerged as significantly potent kinase inhibitors. In view of their promising potential for the inhibition of kinases, this review article focuses on purines which have progressed as kinase inhibitors during the last five years. A detailed account of the design strategies employed for the synthesis of purine analogs exerting inhibitory effects on diverse kinases has been presented. Apart from presenting the design strategies, the article ...
Bioisosteric replacement and scaffold hopping are twin methods used in drug design to improve the synthetic accessibility, potency and drug like properties of a compound and to move into novel chemical space. Bioisosteric replacement involves swapping functional groups of a molecule with other functional groups that have similar biological properties. Scaffold hopping is the replacement of the core framework of a molecule with another scaffold that will improve the properties of the molecule or to find similar potent compounds that exist in novel chemical space. This review outlines the key concepts, importance and challenges of both methods using examples and comparisons of techniques available for finding bioisosteric replacements and scaffold hops. There are many methods available for bioisosteric replacement and scaffold hopping, all with their own advantages and disadvantages. Drug design projects would benefit from a combination of these methods to retrieve diverse and complimentary ...
The structure-activity relationship studies that have been reported for cannabinoids suggest that 1) the conformation of the C-ring at the C9 position, 2) the A-ring phenolic hydroxyl, and 3) the hydrophobic side chain are important determinants for the production of analgesia, as well as other cannabinoid effects. However, either these previous structure-activity studies described for cannabinoid compounds have not been quantitative in nature or the prediction of the activity of known and unknown compounds based on molecular structure has not been tested in a comprehensive manner. In this study we describe a three-dimensional molecular modeling program using comparative molecular field analysis to derive quantitative structure-activity relationships fitting pharmacological potencies and binding affinities of cannabinoids. The analysis has proven to accurately fit the pharmacological activity of cannabinoid analogs, with cross-validated r2 values of greater than 0.3 and final analysis r2 values ...
Hall, Brian, Ph.D., May 2008 Pharmacology/Pharmaceutical Sciences Structure Activity Relationships for Intracellular Loop 2 of the 5HT1A Serotonin Receptor Chairperson: Dr. Keith Parker The human (H) serotonin (5-hydroxytrptamine; 5HT) 1a receptor (R) has been implicated in various physiological processes such as mood regulation, vascular and temperature control, anxiety, depression, and migraine headache. This seven transmembrane domain (7TMD), G protein-coupled receptor (GPCR) is negatively coupled to adenylyl cyclase (AC). This work was designed to better understand the coupling and activation requirements of intracellular loop 2 (ic2) with Gi in Chinese Hamster Ovary (CHO) cells. 10 MER peptides that are derived from the known sequence of the cloned receptor have been used as probes and the current study includes peptides P21 to P27 of ic2 (LDRYWAITDPIDYVNKRTPRPR), approaching the ic2 carboxy terminus of TMD4 two residues per 10 MER. Peptide ability to uncouple receptor from G protein was
To develop a predictive instrument for the assessment of environmental risks of chemical substances based on their structure-activity relationships
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Principal Component Analysis (PCA) and Artificial Neural Network (ANN) were used to analyze the relationship between the structure and the activities of a series of nine biphenylphenyl methanone derivatives against Mycobacterium tuberculosis in vitro. Both PCA and ANN were able to classify these derivatives in two categories: low active and highly active compounds. Empirical and theoretical descriptors were used in the classification process. The descriptors selected by PCA indicated that the reactivity plays an important role in the determination of antimycobacterial activity of biphenylphenyl methanone derivatives (BPM). The BPM showed a moderate activity against the M. tuberculosis strain tested with the exception of chloride-, bromide- and nitroderivatives (when X = Cl, Br, NO2) which were the most actives against M. tuberculosis in vitro among all the methanones studied ...
In November 2004, the OECD member countries agreed on the principles for validating (quantitative) structure-activity relationship [(Q)SAR] models for their use in regulatory assessment of chemical safety. (Q)SARs are methods for estimating the toxicity and other properties of a chemical from its molecular structure.
Quantitative Structure-Activity Relationship (QSAR) Models of Mutagens and Carcinogens von Romualdo Benigni und Buchbewertungen gibt es auf ReadRate.com. Bücher können hier direkt online erworben werden.
TY - JOUR. T1 - Inhibitors of type I MetAPs containing pyridine-2-carboxylic acid thiazol-2-ylamide. Part 2. T2 - SAR studies on the pyridine ring 3-substituent. AU - Luo, Qun Li. AU - Li, Jing Ya. AU - Chen, Ling Ling. AU - Li, Jia. AU - Ye, Qizhuang. AU - Nan, Fa Jun. PY - 2005/2/1. Y1 - 2005/2/1. N2 - Systematic SAR studies on the pyridine ring 3-substituent of PCAT, an inhibitor of EcMetAP1 and ScMetAP1, revealed that 3-substituents have different selectivity for EcMetAP1 and ScMetAP1. The selective inhibitors of type I MetAP are useful tools for investigating the detailed interactions between the enzymes and their inhibitors. In addition, these findings provide useful information for the design and discovery of more potent inhibitors of type I MetAPs.. AB - Systematic SAR studies on the pyridine ring 3-substituent of PCAT, an inhibitor of EcMetAP1 and ScMetAP1, revealed that 3-substituents have different selectivity for EcMetAP1 and ScMetAP1. The selective inhibitors of type I MetAP are ...
Diacylglycerol lipase α (DAGLα) is responsible for the formation of the endocannabinoid 2-arachidonoylglycerol (2-AG) in the central nervous system. DAGLα inhibitors are required to study the physiological role of 2-AG. Previously, we identified the α-ketoheterocycles as potent and highly selective DAGLα inhibitors. Here, we present the first comprehensive structure-activity relationship study of α-ketoheterocycles as DAGLα inhibitors. Our findings indicate that the active site of DAGLα is remarkably sensitive to the type of heterocyclic scaffold with oxazolo-4N-pyridines as the most active framework. We uncovered a fundamental substituent effect in which electron-withdrawing meta-oxazole substituents increased inhibitor potency. (C6-C9)-acyl chains with a distal phenyl group proved to be the most potent inhibitors. The integrated SAR data was consistent with the proposed binding pose in a DAGLα homology model. Altogether, our results may guide the design of future DAGLα inhibitors as ...
J. O. Midiwo, A. Yenesew, B. F. Juma, S. Dereses, J. A. Ayoo, A. Aluoch and S. Guchu There are several described medicinal plants in Kenya from a flora of approximately 10,000 members. Strong cross-medical information from the 42 ethnic groups points to the high potential of some of these species. The Myrsinaceae are well established ethno-anthelmintics and anti-bacterials. They are harbingers of long alkyl side chain benzoquinones which clearly have a protective function from their histochemical disposition. The main benzoquinone in the sub-family Myrsinodae is embelin while for the Maesodae it is maesaquinone together with its 5-acetyl derivative; the distribution of these benzoquinones by their alkyl side chain length or the presence/absence of a 6-methyl group is in accord with morphological sub-family de-limitation. The benzoquinones showed anti-feedant, anti-microbial, phytotoxic, acaricidal, insecticidal and nematicidal activity. Many other benzoquinones of medium and minor concentration ...
Indolealkylamines and prolactin secretion a structure-activity study in the central nervous system of the rat Academic Article ...
Inductive Logic Programming (ILP) becomes interesting when the expressive power of first-order representation provides comprehensibility to learning result and capability to handle more complex data consisting of their relations. Nevertheless, the bottleneck for learning first-order theory is enormous hypothesis search space which causes inefficient performance by the existing learning approaches compared to the propositional approaches. This paper introduces an improved ILP approach capable of handling more efficiently a kind of data called multiple-part data, i.e., one instance of data consists of several parts as well as relations among parts. This approach tries to find hypothesis describing class of each training example by using both individual and relational characteristics of its part which is similar to finding common substructures among the complex relational instances. The multiple-part data can be found in various domains especially on Structure-Activity Relationship (SAR) studies ...
TY - JOUR. T1 - Structure-activity relationship of truncated and substituted analogues of the intracellular delivery vector Penetratin. AU - Fischer, Peter M.. AU - Zhelev, N. Z.. AU - Wang, S.. AU - Melville, J. E.. AU - Fåhraeus, R.. AU - Lane, D. P.. PY - 2000/2. Y1 - 2000/2. N2 - Peptides derived from the third α-helix of the homeodomain (residues 43-58; Penetratin) of Antennapedia, a Drosophila homeoprotein, were prepared by simultaneous multiple synthesis. Sets of N- and C-terminally truncated peptides, as well as a series of alanine substitution analogues, were studied. Cell penetration assays using human cell cultures with these peptides revealed that the C-terminal segment 52Arg-Arg-Met-Lys-Trp-Lys- Lys58 of the parent sequence was necessary and sufficient for efficient cell membrane translocation. Individual Ala substitutions of the peptides basic residues led to markedly decreased cell internalization ability, whereas replacement of hydrophobic residues was tolerated surprisingly ...
5-Methylcytosine (MeC) is an endogenous modification of DNA that plays a crucial role in DNA-protein interactions, chromatin structure, epigenetic regulation, and DNA repair. MeC is produced via enzymatic methylation of the C-5 position of cytosine by DNA-methyltransferases (DNMT) which use S-adenosylmethionine (SA Nucleic Acid Modifications
A set of sixty-four compounds of indomethacin derivatives was subjected to three-dimensional quantitative structure activity relationship analysis usi..
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TY - JOUR. T1 - Structure-activity relationships of endothelin. T2 - Importance of the C-terminal moiety. AU - Kimura, Sadao. AU - Kasuya, Yoshitoshi. AU - Sawamura, Tatsuya. AU - Shinmi, Osamu. AU - Sugita, Yoshiki. AU - Yanagisawa, Masashi. AU - Goto, Katsutoshi. AU - Masaki, Tomoh. N1 - Funding Information: ACKNOWLEDGMENTS: We thank Ms. Lisa G. Bond for reading the manuscript, and Drs S. Sakakibara, M. Fujino and C. Kitada for the synthesis of ET. This work was supported in part by grants from the University of Tsukuba Project Research and the Ministry of Education, Science and Culture of Japan. Copyright: Copyright 2014 Elsevier B.V., All rights reserved.. PY - 1988/11/15. Y1 - 1988/11/15. N2 - The vasoconstrictor activities of various forms of derivatives of endothelin (ET) were characterized in vitro by measuring the contraction of porcine coronary artery strips. The removal of the C-terminal Trp21 reduced the molar potency of the peptide by nearly 3 orders of magnitude. The removal of ...
A series of ninety-seven diarylpentanoid derivatives were synthesized and evaluated for their anti-inflammatory activity through NO suppression assay using interferone gamma (IFN-γ)/lipopolysaccharide (LPS)-stimulated RAW264.7 macrophages. Twelve compounds (9, 25, 28, 43, 63, 64, 81, 83, 84, 86, 88 and 97) exhibited greater or similar NO inhibitory activity in comparison with curcumin (14.7 ± 0.2 µM), notably compounds 88 and 97, which demonstrated the most significant NO suppression activity with IC50 values of 4.9 ± 0.3 µM and 9.6 ± 0.5 µM, respectively. A structure-activity relationship (SAR) study revealed that the presence of a hydroxyl group in both aromatic rings is critical for bioactivity of these molecules. With the exception of the polyphenolic derivatives, low electron density in ring-A and high electron density in ring-B are important for enhancing NO inhibition. Meanwhile, pharmacophore mapping showed that hydroxyl substituents at both meta- and para-positions of ring-B ...
Synthesis and structure-activity relationships of 7.BETA.-[2-(2-aminothiazol-4-yl)acetamido]-cephalosporin derivatives. III. Synthesis and antibacterial activity of 7.BETA.-[2-amino-2-(2-aminothiazol-4-yl)acetamido]cephalosporins.:III. SYNTHESIS AND ANTIBACTERIAL ACTIVITY OF 7β-[2-AMINO- 2-(2-A MINOTHIAZOL-4-YL)ACETAMIDO]CEPHALOSPORINS (1980 ...
Figure 2: LTX-315 induces immunogenic cell death in cancer cells. When treated with LTX-315, dying cancer cells release damage-associated molecular patterns (DAMP) such as calreticulin, ATP, HMGB1, mitochondria-derived DNA (mtDNA) and formyl peptides (FMIT). DAMPs bind to specific receptors on antigen-presenting cells such as dendritic cells (DC) and promotes their maturation and engulfment of tumor-antigens with subsequent presentation to T cells and execution of effective immune response (Zhou et al, and Eike et al, Oncotarget, 2015, Zhou et al, Cell Death and Disease, 2016, Sveinbjørnsson et al, Future Medicinal Chemistry, 2017) ...
Scientists who want to keep competitive, increase their productivity and enhance decision making should take a look at PerkinElmers just-released new edition of their powerhouse informatics suite, ChemBioOffice 13.. The latest version offers powerful new toolbars, calculations and cloud-based collaboration tools for secure sharing of structures, reactions and drawings with other scientists around the world. Additional biology functionality allows for easier correlation between biological activity and chemical structures.. There are also enhancements to ChemBio3D enabling synthetic chemists and biologists to generate three-dimensional models to assess the shape and properties of compounds, polymers, proteins in a manner accessible to both chemists and biologists alike. Meanwhile, ChemBioFinder helps scientists organise their compounds effectively, search for them and transform data into graphs for structure-activity relationship analysis.. Download our top ten new features in ChemBioOffice 13 ...
The cardiac toxicity of arsenic trioxide (ATO) was studied in chick embryos. Fertilized eggs of White Leghorns were incubated and investigated. The chick embryonic heart has been often used in pharmacologic and toxicologic experiments. After ATO at 0.25, 0.5 or 1.0 mg/egg was injected into fertilized eggs, heart rates (HRs) were measured by electrocardiogram. After low dosing of ATO, the heart rate was not different compared with control. However, HRs significantly decreased in a dose- and time-dependent manner ( ...
Comparison of staurosporine and four analogues: Their effects on growth, rhodamine 123 retention and binding to P-glycoprotein in multidrug-resistant MCF-7/Adr ...
Thomas Peyret joined Certara Strategic Consulting as an associate scientist in January 2012. His modeling experience includes population PK/PD and physiological modeling. He has performed modeling and simulation and reporting for regulatory consultancy and drug development across a range of therapeutic areas including genetic diseases and oncology. Dr. Peyret has a PhD in Public Health, from the University of Montreal (Canada). His PhD research focused on the development of tools for predicting the pharmacokinetics of environmental chemicals. His PhD modeling experience includes physiologically based pharmacokinetic and quantitative structure activity relationships.
387509240 - EP 1003747 A4 2002-11-06 - CARBAPENEMS WITH NAPHTHOSULTAM DERIVATIVE LINKED VIA METHYLENE - [origin: WO9909032A1] The present invention relates to carbapenem antibacterial agents in which the carbapenem nucleus is substituted at the 2-position with a naphthosultam linked through a CH2 group. The napththosultam is further substituted with various substituent groups including at least one cationic group.[origin: WO9909032A1] The present invention relates to carbapenem antibacterial agents in which the carbapenem nucleus is substituted at the 2-position with a naphthosultam linked through a CH2 group. The napththosultam is further substituted with various substituent groups including at least one cationic group.
As you can imagine, I couldnt do all this without offering the chemistry behind some thoughts. Pectin chemistry is quite complicated though and there are several types available (low methoxyl, high methoxyl and amidated - so far Ive only included the two first in Texture - A hydrocolloid recipe collection). Commercial packs of pectin for home use do normally not specify which type of pectin they contain, but I assume that it is the high methoxyl which gels in the presence of sugar and at low pH (as opposed to the low methoxyl which requires calcium ions to gel). The easiest is probably to follow the instructions that come with the pack you chose. Always add pectin before you add sugar (unless you premix them). The reason for this is that the gelling of high methoxyl pectins is promoted by sugar. If you add sugar before pectin, it will be very diffult to get the pectin properly dispersed and dissolved (it can be done with an immersion blender though - Ive tried that once). Ready to use ...
A rapid and versatile method has been developed for the synthesis of oligonucleotides which contain an aliphatic amino group at their 5 terminus. This amino group reacts specifically with a variety of electrophiles, thereby allowing other chemical species to be attached to the ohgonucleotide. This chemistry has been utilized to synthesize several fluorescent derivatives of an oligonucleotide primer used in DNA sequence analysis by the dideoxy (enzymatic) method. The modified primers are highly fluorescent and retain their ability to specifically prime DNA synthesis. The use of these fluorescent primers in DNA sequence analysis will enable DNA sequence analysis to be automated. ...
A test on water solubility is not required. The substance is manufactured and marketed as 40% aqueous solution. Thus, the substance is highly soluble in water (at least 400 g/L). Amphopropionates C12-18 is a UVCB substance containing C8-, C10-, C12-, C14-, C16-, and C18-alkyl side chains. Based on this and the variable composition of the compound (alkyl chain distribution dependent on origin of the coco fatty acid) the calculation of physico-chemical properties for the mixture is not feasible. To get a hint on the physico-chemical data, the EPIWIN calculation was conducted for the C8 and the C18 derivatives. The water solubilities were calculated using EPIWIN v3.20, WSKOW v1.41. The calculation yielded water solubilities of 1000000 mg/L and 1396 mg/L (at 25°C each) for the C8 and C18 derivatives, respectively, taking into account the log Kow values estimated via EPIWIN (C8: log Kow=-6.53; C18: log Kow=-1.62). Based on these results and the classification scheme the C8-derivative can be regarded ...
With the increasing availability of small molecules, drug-like libraries, and robotic automation, the search for sortase inhibitors has now entered the era of high-throughput screening. A screen of 1000 diverse compounds for inhibition of sortase yielded a diarylacrylnitrile with an IC50 of 231 μM (Oh et al., 2004). Examination of the structure-activity relationships of this compound indicated placing the two benzene rings in the trans-orientation as a (Z)-diarylacrylonitrile lowered the IC50 to 28 μM. Further structure-activity relationship indicated that a 2,5-dimethoxy configuration was the most potent with a competitive inhibition profile. Dialysis and activity recovery experiments suggested that inhibition was reversible. Modeling studies suggested further that the phenyl rings of the inhibitor may interact with lipophilic residues of the sortase substrate binding pocket. Future work on this class of inhibitors will be needed to achieve a structural appreciation of sortase ...
StructureActivity Relationship†". Journal of Agricultural and Food Chemistry. 44 (2): 497-501. doi:10.1021/jf950378u. ISSN ... Chen J, Chua KW, Chua CC, Yu H, Pei A, Chua BH, Hamdy RC, Xu X, Liu CF (2011). "Antioxidant activity of 7,8-dihydroxyflavone ... Unlike many other flavonoids, 7,8-DHF does not show any inhibitory activity on 17β-hydroxysteroid dehydrogenase. 7,8-DHF has ... Le Bail JC, Varnat F, Nicolas JC, Habrioux G (1998). "Estrogenic and antiproliferative activities on MCF-7 human breast cancer ...
Important structure-activity relationship: 1. Strict steric constraint exists around the pyrrolidine ring of cyanopyrrolidine- ... Each inhibitor was important to establish an early structure activity relationship (SAR) for subsequent investigation. The ... It is a potent and selective DPP-4 inhibitor with a 2D-structure very similar to sitagliptin. However, the 3D-structure is ... Existing X-ray structures show that there is not much difference in size and shape of the pocket that indicates that the S1- ...
... (α-GalCer, KRN7000) is a synthetic glycolipid derived from structure-activity relationship studies of ... "Structure-Activity Relationship of .alpha.-Galactosylceramides against B16-Bearing Mice". Journal of Medicinal Chemistry. 38 ( ... α-GalCer is a strong immunostimulant and shows potent anti-tumour activity in many in vivo models. α-GalCer is a potent ...
... structure-activity-relationship study". Curr Med Chem. 16 (9): 2468-2474. doi:10.2174/092986709788682074. PMID 19601792. ...
Prozialeck, W.C. and Weiss, B.: Inhibition of calmodulin by phenothiazines and related drugs; structureactivity relationships ... A structureactivity study. Psychopharmacol. Bull., 19:387‑392, 1983. 23. Earl CQ, Prozialeck WC, Weiss B.: Interaction of ... Winchurch, R., Hait, W. and Weiss, B.: Cyclic AMP phosphodiesterase activity of murine T and B lymphocytes. Cell. Immunol. 41: ... Weiss, B. and Costa, E.: Adenyl Cyclase activity in rat pineal gland: Effects of chronic denervation and norepinephrine. ...
Structure-activity relationships. I. Sympathomimetic and related amines." J. Med. Chem. 9 273-280. L. I. Goldberg, P. F. ... The pressor activity of DMDA was partially inhibited by the α-antagonist phentolamine. From these and other observations, the ... J. M. Kitzen, M. Ilhan, J. G. Cannon and J. P. Long (1976). "α-Adrenergic activity of N,N-dimethyldopamine (DMDA)." Eur. J. ... In another assay, 6 mg/kg of DMDA (i.p. in mice) only slightly antagonized the reduced locomotor activity resulting from pre- ...
Structure-activity relationship of N-aryl cinnamides". Journal of Medicinal Chemistry. 48 (1): 71-90. doi:10.1021/jm049485i. ... Gore VK, Ma VV, Tamir R, Gavva NR, Treanor JJ, Norman MH (November 2007). "Structure-activity relationship (SAR) investigations ... "Analysis of structure-activity relationships for the 'A-region' of N-(4-t-butylbenzyl)-N'-[4-(methylsulfonylamino)benzyl] ... structure-activity relationship of 1,3-diarylalkyl thioureas possessing new vanilloid equivalents". Journal of Medicinal ...
Structure-activity relationship of cloned LPA receptors". FEBS Lett. 478 (1-2): 159-65. doi:10.1016/S0014-5793(00)01827-5. PMID ...
Structure-activity relationship of N-aryl cinnamides". Journal of Medicinal Chemistry. 48 (1): 71-90. doi:10.1021/jm049485i. ...
Gessner PK, Godse DD, Krull AH, McMullan JM (March 1968). "Structure-activity relationships among 5-methoxy-n:n- ... Quantitative Structure-Activity Relationships. 18 (6): 548-560. CiteSeerX 10.1.1.669.1877. doi:10.1002/(SICI)1521-3838(199912) ...
"Atomic Physicochemical Parameters for Three-Dimensional Structure-Directed Quantitative Structure-Activity Relationships I. ... Scherrer RA, Howard SM (January 1977). "Use of distribution coefficients in quantitative structure-activity relationships". ... Quantitative Structure-Activity Relationships. 7 (3): 133-144. doi:10.1002/qsar.19880070304. Andrés A, Rosés M, Ràfols C, Bosch ... Kubinyi H (1979). "Lipophilicity and biological activity. Drug transport and drug distribution in model systems and in ...
3.0.CO;2-U. So SS, Karplus M (December 1996). "Genetic neural networks for quantitative structure-activity relationships: ... Quantitative Structure-Activity Relationships. 17 (1): 14-19. doi:10.1002/(SICI)1521-3838(199801)17:01. ...
ISBN 978-0-12-526451-8. Bryskier A. "Antibacterial Agents; Structure Activity Relationships" (PDF). p. 143. Archived from the ... They have similar activity to ciclosporin. Polyene antimycotics, such as amphotericin B, nystatin etc., are a subgroup of ... Some macrolides have antibiotic or antifungal activity and are used as pharmaceutical drugs. Macrolides are bacteriostatic in ... Schultz MJ (July 2004). "Macrolide activities beyond their antimicrobial effects: macrolides in diffuse panbronchiolitis and ...
"Tetracycline - Structure-activity relationships". University of Bristol. Retrieved 2 October 2018. Forsberg KJ, Patel S, ... Tariq S, Rizvi SF, Anwar U (25 July 2018). "Tetracycline: Classification, Structure Activity Relationship and Mechanism of ... ISBN 978-0-9678550-9-7. Blackwood RK, English AR (1970). "Structure-Activity Relationships in the Tetracycline Series". ... The simplest tetracycline with measurable antibacterial activity is 6-deoxy-6-demethyltetracycline and its structure is often ...
Blair T, Webb GA (September 1977). "Electronic factors in the structure-activity relationship of some 1,4-benzodiazepin-2-ones ... A large number of benzodiazepine derivatives have been synthesised and their structure-activity relationships explored in ... Hadjipavlou-Litina D, Hansch C (1994). "Quantitative structure-activity relationships of the benzodiazepines. a review and ... So SS, Karplus M (December 1996). "Genetic neural networks for quantitative structure-activity relationships: improvements and ...
Bohl M, Simon Z, Vlad A, Kaufmann G, Ponsold K (1987). "MTD calculations on quantitative structure-activity relationships of ... The Case of Hard Molecules and Soft Receptors". Quantitative Structure-Activity Relationships. 11 (1): 23-28. doi:10.1002/qsar. ... Simon, Z.; Bohl, M. (1992). "Structure-activity Relations in Gestagenic Steroids by the MTD Method. ... It is about twice as potent as progesterone in terms of progestogenic activity in animal bioassays. 17α-BP is a parent compound ...
... and structure-activity relationship of benzoxazolones: New potent mglu5 receptor antagonists based on the fenobam structure". ... A structure-activity relationship study of fenobam analogues". Bioorganic & Medicinal Chemistry Letters. 16 (5): 1142-5. doi: ... Carroll, FI (2008). "Antagonists at metabotropic glutamate receptor subtype 5: Structure activity relationships and therapeutic ... Fenobam is known to exist in five crystalline forms, all of them exhibiting a tautomeric structure with the proton attached to ...
Goyal, R; Chaudhury, A (2013). "Structure activity relationship of synaptic and junctional neurotransmission". Autonomic ... The decrease in neuronal activity renders the turtle comatose for the duration of anoxia. Another anoxia-tolerant animal that ... Hyperpolarization, on the other hand, is employed to reduce neuronal activity by establishing a high threshold potential for ... which are capable of a high degree of independent activity from birth-employ hyperpnoea (abnormally rapid or deep breathing). ...
"Structure-Activity Relationship of the GPR55 Antagonist, CID16020046". Pharmacology. 102 (5-6): 324-331. doi:10.1159/000493490 ... It has antiinflammatory actions, has been used to study the interaction between GPR55 mediated and CB1 mediated activity, and ... as well as showing inverse agonist activity in the absence of GPR55 agonist stimulation. However while it was found to have ...
Tsubery, H.; Ofek, I.; Cohen, S.; Fridkin, M. (2000-01-01). "Structure activity relationship study of polymyxin B nonapeptide ... Gram-negative bacteria can develop resistance to polymyxins through various modifications of the LPS structure that inhibit the ... Poirel, L; Jayol, A; Nordmann, P (April 2017). "Polymyxins: Antibacterial Activity, Susceptibility Testing, and Resistance ...
Extensive structure-activity relationship investigations have been undertaken. Activity was found to be abolished by nitrogen ... 1992). "Structure-function relationship of Yuehchukene II. The effect of C-6 indole rotation on anti-implantation activity". ... 1991). "Structure function relationship study of yuehchukene. I. Anti-implantation and estrogenic activities of substituted ... The activity was unaffected by saturation of the C9-C10 double bond. It was concluded that biological activity is dependent ...
June 2013). "Structure activity relationship of synaptic and junctional neurotransmission". Auton Neurosci. 176 (1-2): 11-31. ... The structure of the autonomic neuromuscular junction consists of several essential features including that: the terminal ... In skeletal muscles, the junctions are mostly of the same distance and size because they innervate such definite structures of ... that are connected by gap junctions which allow electrotonic spread of activity between cells. Many smooth muscle cells in a ...
Synthesis and structure-activity relationships". Journal of Medicinal Chemistry. 35 (8): 1323-9. doi:10.1021/jm00086a001. PMID ... Sax M, Wünsch B (2006). "Relationships between the structure of dexoxadrol and etoxadrol analogues and their NMDA receptor ... Aepkers M, Wünsch B (December 2005). "Structure-affinity relationship studies of non-competitive NMDA receptor antagonists ... Because of its lipophilic structure, etoxadrol can be absorbed by fat tissues and organs (e.g. the liver). Etoxadrol also acts ...
Jordan VC, Mittal S, Gosden B, Koch R, Lieberman ME (September 1985). "Structure-activity relationships of estrogens". ... with predominantly estrogenic activity but also some antiestrogenic activity. CTA itself is inactive and is a prodrug in the ... ISBN 978-0-299-10480-1. Elks J (14 November 2014). The Dictionary of Drugs: Chemical Data: Chemical Data, Structures and ... Classification of agonist, partial agonist, and antagonist actions based on structure". Molecular Pharmacology. 26 (2): 279-85 ...
Covey DF, Evers AS, Mennerick S, Zorumski CF, Purdy RH (Nov 2001). "Recent developments in structure-activity relationships for ... 8. Structure-activity studies of N-acylated 17a-aza-D-homosteroid analogues of the anesthetic steroids (3alpha, 5alpha)- and ( ... Structure- activity studies (SAR) showed that the 3alpha-OH group is essential for the anesthetic actions of these steroids,[31 ... Generally alkyl branching in position 5 means less lipid solubility and less activity. Unsaturation show less activity in ...
Structure activity relationship (SAR)[edit]. Aryloxypropanamine scaffold[edit]. Several reuptake inhibitors contain an ... "Discovery and structure-activity relationships of novel selective norepinephrine and dual serotonin/norepinephrine reuptake ... "Structure-activity relationships of the cycloalkanol ethylamine scaffold: discovery of selective norepinephrine reuptake ... Activity profiles[edit]. SNRIs at the human SERT and NET[49][50][51][52] Compound. SERT. NET. ~Ratio. (5-HT : NE) ...
Structure activity relationship (SAR)[edit]. Figure 8: Structure activity relationship (SAR) of amantadine and related ... 7.6 Structure activity relationship (SAR) *7.6.1 Second generation derivative of memantine; nitromemantine ... have been synthesized in order to perform a detailed structure activity relationship (SAR) of these novel drugs. One class, ... Memantine has several important features in its structure for its effectiveness: *Three-ring structure with a bridgehead amine ...
Structure-activity relationship[edit]. In structure activity relationship experiments it was found that removal of the ... "Structure-activity relationships of aminocoumarin-type gyrase and topoisomerase IV inhibitors obtained by combinatorial ... Structure[edit]. Novobiocin is an aminocoumarin. Novobiocin may be divided up into three entities; a benzoic acid derivative, a ... The GyrA subunit is involved in the DNA nicking and ligation activity. ...
Chirality and structure activity relationships[edit]. Mefloquine is a chiral molecule with two asymmetric carbon centres, which ...
Possible structure-activity relationship for PDE2 inhibitors[edit]. There is a lack of co-crystal structures of inhibitors ... 5.3 Possible structure-activity relationship for PDE2 inhibitors *5.3.1 Upper binding pocket: Gln859 and Asp811 ... Crystal structure[edit]. The crystal structure of the active site of the PDE2 enzyme has been reported. (Picture online: 1Z1L​ ... This hypothesis is supported by the fact that the Asp811Ala mutant has decreased activity toward cAMP, whereas activity toward ...
Models of working memory, relying on theories of network oscillations and persistent activity, have been built to capture some ... structure, physiology and cognitive abilities of the nervous system.[1][2][3][4] ... features of the prefrontal cortex in context-related memory.[27] Additional models look at the close relationship between the ... These are the bases for some quantitative modeling of large-scale brain activity.[35] ...
Structure and synthesisEdit. *The structures of the principal human bile acids ... The relationship of bile acids to cholesterol saturation in bile and cholesterol precipitation to produce gallstones has been ... Obeticholic acid, 6α-ethyl-chenodeoxycholic acid, is a semi-synthetic bile acid with greater activity as FXR agonist which is ... The structure is commonly drawn with A at the left and D at the right. The hydroxyl groups can be in either of two ...
Structure and politics[edit]. Cesar Chavez speaking at a 1974 United Farm Workers rally in Delano, California. The UFW during ... Trade unions have sometimes been seen as successors to the guilds of medieval Europe, though the relationship between the two ... It reports news and analysis about union activity or problems facing the labour movement. Another source of union news is the ... Industrial actions were not a part of their activities. After 1990 trade unions in the Baltic states have experienced rapid ...
... "α-catenin is a tumor suppressor that controls cell accumulation by regulating the localization and activity of the ... Cell-cell adhesion complexes are required for simple epithelia in higher organisms to maintain structure, function and polarity ... cells and the extracellular matrix are associated with the over-expression of these β-catenins and their relationship with ... "DLC1 interaction with α-catenin stabilizes adherens junctions and enhances DLC1 antioncogenic activity". Mol Cell Biol. 32 (11 ...
Behind the scenes, the tribes engage in smuggling and other activities.[27] ... a long reed structure) was used to shelter animals in bad weather. A raba was a higher-status dwelling, distinguished by a ... building excellent relationships with virtually all he met, and recording the details of day-to-day life in various regions of ... States Agency for International Development noted that while some Maʻdān had chosen to return to their traditional activities ...
These preparations, generated on-site, are central to the practice, and said to promote microbe and earthworm activity in the ... Rather than offering a structured method, Fukuoka distilled the natural farming mindset into five principles:[12] ... Some types of roots contribute directly to soil fertility by funding a mutualistic relationship with certain kinds of bacteria ... it is only through interaction and relationships with native plants that mutual respect is established."[21] ...
In May, Pol Pot adopted the Silver Pagoda as his main residence.[227] He then relocated to the city's tallest structure, the ... He believed the Khmer Việt Minh's relationship to the Việt Minh and thus the international Marxist-Leninist movement made it ... Nuon Chea had also stepped back from his political activities, leaving open Sâr's path to become party leader.[114] ... before entering a relationship with fellow communist revolutionary Khieu Ponnary, the sister of Sary's wife Thirith.[100] They ...
"Structure-activity relationships for a large diverse set of natural, synthetic, and environmental estrogens.". Chem Res Toxicol ...
Relationships with the Chinese Communist Party[edit]. In practice, only one political party holds effective power at the ... Their activities lasted until 1978. ... Reform & Organizational Structure Office. *Int'l Military ...
Relationship with humansEdit. Further information: Domestic duck. DomesticationEdit. Mallards have often been ubiquitous in ... Adams, Mary (October 1995). Ecosystem Matters: Activity and Resource Guide for Environmental Educators. DIANE Publishing. ISBN ... and lineage sorting contribute to complex geographic structure". The Auk. 122 (3): 949-965. doi:10.1642/0004-8038(2005)122[0949 ... Mallards have had a long relationship with humans. Almost all domestic duck breeds derive from the mallard, with the exception ...
Maintaining a rhythm while working may have helped people to become more efficient at daily activities.[81] An alternative ... In some instances (at least the Tlingit), they developed social stratification, slavery, and complex social structures such as ... Fates of these early colonists, and their relationships to modern humans, are still subject to debate. According to current ... Bands sometimes joined together into larger "macrobands" for activities such as acquiring mates and celebrations or where ...
JEL: L1 - Market Structure, Firm Strategy, and Market Performance JEL: L10 - Geral. JEL: L11 - Production, Pricing, and Market ... JEL: L14 - Transactional Relationships; Contracts and Reputation; Networks. JEL: L15 - Information and Product Quality; ... JEL: R11 - Regional Economic Activity: Growth, Development, and Changes. JEL: R12 - Size and Spatial Distributions of Regional ... JEL: G32 - Financing Policy; Financial Risk and Risk Management; Capital and Ownership Structure. JEL: G33 - Bankruptcy; ...
As a cultural activity, technology predates both science and engineering, each of which formalize some aspects of technological ... See also: Tool use by animals, Structures built by animals, and Ecosystem engineer ... What this entails is a more complex relationship to technology than either techno-optimists or techno-pessimists tend to allow ... Technology can be viewed as an activity that forms or changes culture.[14] Additionally, technology is the application of math ...
Mann, T. (2012). Spermatophores: Development, Structure, Biochemical Attributes and Role in the Transfer of Spermatozoa. ... infiltration or cytotoxic activities to destroy or isolate the pathogens. The haemocytes play an important role in the ... Relationship to humans. Minoan clay vase with octopus decoration, c. 1500 BC ... Both the structures and editing sites are conserved in the coleoid genome and the mutation rates for the sites are severely ...
The structure of the open-source community requires that individuals have programming expertise in order to engage in open-code ... The main, factionalizing difference between the groups is the relationship between open-source and proprietary software. Often ... features on a team's open source project that urge contributors to take part in these activities.[33] ... Social structure of open source contribution teamsEdit. Historically, researchers have characterized open source contributors ...
Anatomy is the study of the physical structure of organisms. In contrast to macroscopic or gross anatomy, cytology and ... Nutrition science (theoretical focus) and dietetics (practical focus) is the study of the relationship of food and drink to ... Current activity: occupation, hobbies, what the patient actually does.. *Medications (Rx): what drugs the patient takes ... Biomechanics is the study of the structure and function of biological systems by means of the methods of Mechanics. ...
Many cyanobacteria have hydrogenase activity (produce or use H2). In species that have the capacity to fix free nitrogen (and ... Also, can someone check what is the relationship between Cyanobacteria and T.aquaticus and describe it more specifically in the ... Self-assembled silica-carbonate structures and detection of ancient microfossils Garcia-Ruiz JM, Hyde ST, Carnerup AM, Christy ... because it would presumably have more information for us about the relationships between the different groups. Josh ...
Intense tornado activity in the United States. The darker-colored areas denote the area commonly referred to as Tornado Alley. ... "Structure and Dynamics of Supercell Thunderstorms". National Weather Service. National Oceanic and Atmospheric Administration. ... Supercell relationship. See also: Supercell. Tornadoes often develop from a class of thunderstorms known as supercells. ... Although it is reasonable to suspect that global warming may affect trends in tornado activity,[92] any such effect is not yet ...
2010). "Chapter 6, Structure, Function and Biogenesis of the Borrelia Cell Envelope". Borrelia: Molecular Biology, Host ... People with Lyme arthritis should limit their level of physical activity to avoid damaging affected joints, and in case of ... the relationship among tick bite, lymphocytoma, EM and Bannwarth's syndrome was recognized throughout Europe leading to the ... The resistance of a genospecies of Lyme disease spirochetes to the bacteriolytic activities of the alternative complement ...
The activity of these nerves, or rather their fibers, may become excited or allayed by impingement, the result being a ... Biondi DM (June 2005). "Physical treatments for headache: a structured review". Headache. 45 (6): 738-46. doi:10.1111/j.1526- ... and it has been suggested that the relationship is causative,[15][16] a claim which is disputed by many chiropractors.[16] ... Chiropractors use x-ray radiography to examine the bone structure of a patient. ...
The chapels also became the mainstay of various community activities, such as choral festivals and eisteddfodau, though some of ... Methodists in Wales gradually built up their own networks, structures, and meeting houses (or chapels), which led, at the ... Their style was essentially populist, and they enjoyed a spontaneous relationship with their congregations, not only in ... Professional architects were engaged to design elaborate structures, especially in larger towns such as Aberystwyth, Caernarfon ...
Structure of the octahedral n-butyllithium hexamer, (C4H9Li)6.[138] The aggregates are held together by delocalised covalent ... Perey thought this decay activity might have been caused by a previously unidentified decay product, one that was separated ... Lithium and magnesium have a diagonal relationship due to their similar atomic radii,[30] so that they show some similarities. ... Structure and Bonding. 21: 89-144. doi:10.1007/BFb0116498. ISBN 978-3-540-07109-9. . Retrieved 4 October 2013.. ...
CSEC includes child sex tourism and other forms of transactional sex where a child engages in sexual activities to have key ... The supply and demand for children in the sex trade industry is greatly influenced by the structure of a country. Kevin Bales ... and that those relationships were typically far more complex, mutual, and companionate than has been reported by social service ... A national campaign in Thailand provided "9 years of basic education, ... awareness-raising activities to change attitudes ...
According to Picasso, El Greco's structure is Cubist.[97] On 22 February 1950, Picasso began his series of "paraphrases" of ... The decade 1597 to 1607 was a period of intense activity for El Greco. During these years he received several major commissions ... a reciprocal relationship is developed between the two which completely unifies the painting surface. This interweaving would ... Candia was a center for artistic activity where Eastern and Western cultures co-existed harmoniously, where around two hundred ...
If manipulation of brain activity changes consciousness, then a causal role for that brain activity can be inferred.[105][106] ... The structure of the souls of plants, animals, and humans, according to Aristotle, with Bios, Zoê, and Psūchê ... the nutritive activity of growth, sustenance and reproduction which all life shares (Bios); the self-willed motive activity and ... In Helena Blavatsky's Theosophy, the soul is the field of our psychological activity (thinking, emotions, memory, desires, will ...
Singh SM, Gauthier S, Labrie F (2000). "Androgen receptor antagonists (antiandrogens): structure-activity relationships". Curr ... structure-activity relationships". Current Medicinal Chemistry. 7 (2): 211-47. doi:10.2174/0929867003375371. PMID 10637363.. ... and/or glucocorticoid activity in addition to their antiandrogen activity, and these off-target activities can result in ... Luthy IA, Begin DJ, Labrie F (1988). "Androgenic activity of synthetic progestins and spironolactone in androgen-sensitive ...
Bose, Sugata (1982a). Agrarian Bengal: Economy, Social Structure and Politics. Cambridge University Press. ISBN 9780521304481. ... Far more damaging were the policy's disturbing impact on regional market relationships and contribution to a sense of public ... these dislocations were fully recognised beforehand as fatal for identifiable Indian groups whose economic activities did not ... social and economic forces exerted a harmful effect on the structure of Bengal's income distribution and the ability of its ...
Executive control structuresEdit. Executive control structures enable the person to:[citation needed] ... a b c d Demetriou, A., & Kazi, S. (2001). Unity and modularity in the mind and the self: Studies on the relationships between ... In the hypercognitive system, self-awareness and self-regulation, that is, the ability to regulate one's own cognitive activity ... The structure mappings that can be constructed depend upon the relational complexity of the structures they involve. The ...
... one major reason for joining the temple's activities is the structure and clarity of the teachings.[228] Leading donors are ... The relationship between monks and lay people in contemporary Thailand] (PDF). Lund Studies in African and Asian Religions (in ... There are activities for children and young people: people of all ages attend activities. Moreover, the temple teaches ... through organized cleaning activities. A strong work ethic is promoted through these activities, in which the most menial work ...
Mass strandings have been triggered by sonar activity, resulting in injury or death.[104][105][106][107] ... They have a pair of blowholes side-by-side and lack teeth; instead they have baleen plates which form a sieve-like structure in ... The phylogenetic tree shows the relationships of whales and other mammals, with whale groups marked in green. ... Hof, Patrick R.; Van Der Gucht, Estel (2007). "Structure of the cerebral cortex of the humpback whale, Megaptera novaeangliae ( ...
Structure-Activity Relationship. The relationship between the chemical structure of a compound and its biological or ... CategoryChemical PhenomenaBiochemical PhenomenaStructure-Activity RelationshipQuantitative Structure-Activity Relationship ... and Toxicological PhenomenaPharmacological PhenomenaStructure-Activity RelationshipQuantitative Structure-Activity Relationship ... Structure-Activity Relationships. All MeSH CategoriesPhenomena and Processes ...
The structure-activity relationship (SAR) is the relationship between the chemical structure of a molecule and its biological ... Combinatorial chemistry Congener Conformation activity relationship Quantitative structure-activity relationship Pharmacophore ... known as quantitative structure-activity relationships (QSAR). A related term is structure affinity relationship (SAFIR). The ... Mani, S.V.; D.W. Connell; R.D. Braddock (1991). "Structure activity relationships for the prediction of biodegradability of ...
Some examples are quantitative structure-reactivity relationships (QSRRs), quantitative structure-chromatography relationships ... one can find a mathematical relationship, or quantitative structure-activity relationship, between the two. The mathematical ... While many quantitative structure activity relationship analyses involve the interactions of a family of molecules with an ... Quantitative structure-activity relationship models (QSAR models) are regression or classification models used in the chemical ...
As such it is the concept of linking chemical structure to a chemical property (e.g., water solubility) or biological activity ... is an approach designed to find relationships between chemical structure (or structural-related properties) and biological ... Structure-Activity Relationship (SAR) is an approach designed to find relationships between chemical structure (or structural- ... For this group of chemicals a qualitative relationship is observed between Structure X and Activity Z. Using this relationship ...
... structure-activity relationship [(Q)SAR] models for their use in regulatory assessment of chemical safety. (Q)SARs are methods ... for estimating the toxicity and other properties of a chemical from its molecular structure. ... OECD Quantitative Structure-Activity Relationships Project [(Q)SARs] (Quantitative) Structure-Activity Relationships [(Q)SARs] ... Environment DirectorateChemical safety and biosafetyAssessment of chemicalsOECD Quantitative Structure-Activity Relationships ...
Quantitative structure-activity relationship for estrogenic flavonoids from Psoralea corylifolia.. Zhang T1, Zhong S1, Meng Y1 ... Furthermore, quantitative structure-activity relationship (QSAR) analysis was performed by the calculated binding energies of ... A combination of in vitro and in silico approaches was employed to investigate the estrogenic activities of flavonoid compounds ... indicating that the estrogenic potency of flavonoids is structure-dependent. In conclusion, molecular docking can potentially ...
The goal of this study was to further investigate the structure-activity relationships of these peptides and to identify the ... German, N., Decker, A., Gilmour, B., Thomas, B., & Zhang, Y. (2013). Truncated Orexin Peptides: Structure-Activity Relationship ... The goal of this study was to further investigate the structure-activity relationships of these peptides and to identify the ... The conformation of the C-terminus might also be a defining factor in agonist activity and selectivity of the orexin peptides ...
This Special Issue of Molecules deals with the structure-activity relationship of natural compounds which possess some ... Structure-Activity and Lipophilicity Relationships of Selected Antibacterial Natural Flavones and Flavanones of Chilean Flora ... "Special Issue "Structure-Activity Relationship of Natural Products"." Molecules 22, no. 5: 697. ... This Special Issue of Molecules deals with the structure-activity relationship of natural compounds which possess some ...
Antioxidant mechanisms are also related with anticancer activity. Therefore antioxidant phenolics show the anticancer activity ... Flavonoids consist of a large group of polyphenolic compounds having a benzo-γ-pyrone structure and are ubiquitously present in ... Flavonoids and polyphenolic tannins affect the different cancer cells and these activities and mechanisms shown in vitro cell ... Both antioxidant and anticancer activities of phenolics are related with their hydroxyl substitutions on the aromatic rings and ...
... quantitative structure-activity relationship) techniques. Among these methods, QSAR is found to be the best as it is based on ... Addition of some more structural descriptors improves the structure-toxicity relationship. Among these, electronic descriptors ... which is the crux in biological activity. Accordingly, the toxicological activities have good correlations with log P. ... molecular structure only. The descriptors used in deriving the model in QSAR vary according to the nature of the narcotics as ...
Previous Document: Enzymatic transformation of caffeic acid with enhanced cyclooxygenase-2 inhibitory activity.. Next Document: ... It was observed that replacement of either of these hydrogens at N1 or N3 by substituents increases the activity significantly ... In addition, the presence of sulfur in thiosemicarbazone is essential for the activity.. ... a series of analogs 15a-p were synthesized and evaluated for anti-melanogenic activity using melanoma B16 cells under the ...
... transforming and estimating steps for each of the activity classes; and, developing a probability distribution for the activity ... set of chemical compounds with molecular descriptors consisting of a number of multidimensional vectors with an activity class ... Method for developing a quantitative structure activity relationship that includes obtaining a training ... Function Approximation to Quantitative Structure-Activity Relationships and Quantitative Structure-Property Relationships, J. ...
... Eur J Pharm Sci. 2000 Nov;12(1):31-40. doi: 10.1016/ ... relevant for substrate recognition by P-glycoprotein were determined from the energy-minimized three-dimensional structure of ...
21st EuroQSAR - 21st European Symposium on Quantitative Structure-Activity Relationship - Where Molecular Simulations Meet Drug ... Ligand Based and Structure Based Approaches. Computational Biology and Quantum Enzymology. Computationally-Driven Drug ...
Quantitative Structure-Activity Relationship (QSAR) Models of Mutagens and Carcinogens focuses on the use of QSAR modeling in ... Quantitative Structure-Activity Relationships for Acute Aquatic Toxicity: the Role of Mechanisms of Toxic Action in Successful ... Quantitative Structure-Activity Relationship (QSAR) Models of Mutagens and Carcinogens. 1st Edition. ... Mechanisms of Action of Chemical Carcinogens and their Role in Structure-Activity Relationships (SAR) Analysis and Risk ...
Nanomaterial structure-activity relationships (nano-SARs) for metal oxide nanoparticles (NPs) toxicity were investigated using ... Development of structure-activity relationship for metal oxide. nanoparticles Rong Liu,a Hai Yuan Zhang,a Zhao Xia Ji,a Robert ... Development of structure-activity relationship for metal oxide. nanoparticles R. Liu, H. Y. Zhang, Z. X. Ji, R. Rallo, T. Xia, ... Nanomaterial structure-activity relationships (nano-SARs) for metal oxide. nanoparticles. (NPs) toxicity were investigated ...
The structure-activity relationships (SAR) of anabolic steroids (AAS) have been extensively studied.[1][2][3][4] ... pathological findings and structure-activity relationships". Handb Exp Pharmacol (195): 459-84. doi:10.1007/978-3-540-79088-4_ ... Retrieved from "https://en.wikipedia.org/w/index.php?title=Structure-activity_relationships_of_anabolic_steroids&oldid= ... confers increased anabolic activity but decreased androgenic activity, resulting in a much greater ratio of anabolic to ...
... Author(s). Soffers, A.E.M.F.; Haandel, M.J.H. van; ...
A comparison was performed of structure with gastric ulcerogenic activity of a range of acidic and one group of non-acidic ( ... Structure-activity relationships of non-steroid anti-inflammatory drugs 1. Gastric ulcerogenic activity. ... H. Terada, S. Muraoka andT. Fujita,Structure-Activity Relationships of Fenamic Acids, J. Med. Chem.17, 330-334 (1974).PubMed ... C. Hansch,Quantitative Structure-Activity Relationships in Drug Design, in:Drug. Design. (Ed. E.J. Ariëns; Academic Press, New ...
Structure-Activity Relationship. Abstract. Understanding the structure-activity relationships (SARs) of small molecules is ... Many of these methods are not generally applicable or reduce the activity space to scalar summary statistics before ... The rules connect chemical structural features of compounds to patterns in their biological activity profiles. We applied our ... few computational methods are available to support SAR analyses of high-dimensional compound activity profiles. ...
ABC transporters ADME/Tox MRP2/ABCC2 structure-activity relationship Abbreviations. ADME/Tox. absorption, distribution, ... Review Article Theme: Structure-Activity Relationships for ABC Transporters. First Online: 03 June 2009. ... Quantitative structure activity relationship studies on the flavonoid mediated inhibition of multidrug resistance proteins 1 ... Due to its important role in defining ADME/Tox properties, efforts have emerged to build the structure-activity relationship ( ...
... they were replaced with additional synthetic cannabinoids withincreasingly diverse chemical structures. This chapter focuses on ... Originally developed as research tools for use in structure-activity relationship studies, synthetic cannabinoids contributed ... Wiley, J. L., Marusich, J., & Thomas, B. F. (2016). Combination Chemistry: Structure-Activity Relationships of Novel ... Originally developed as research tools for use in structure-activity relationship studies, synthetic cannabinoids contributed ...
A. D. Gross, M. J. Kimber, T. A. Day, P. Ribeiro, and J. R. Coats, "Quantitative Structure-Activity Relationships (QSARs) of ... Terpenes: Natural Products for Controlling Insects of Importance to Human Health-A Structure-Activity Relationship Study. José ... T. J. Schmidt, M. Gurrath, and Y. Ozoe, "Structure-activity relationships of seco-prezizaane and picrotoxane/picrodendrane ... K. Voda, B. Boh, and M. Vrtačnik, "A quantitative structure-antifungal activity relationship study of oxygenated aromatic ...
... Maya G. Chochkova,1 ... S. Adisakwattana, K. Sookkongwaree, S. Roengsumran et al., "Structure-activity relationships of trans-cinnamic acid derivatives ... In order to investigate the structure-. -glucosidase inhibitory relationships of hydroxycinnamoyl amides, some of the previous ... Inhibition of a-Glucosidase Activity by N-Hydroxycinnamoyl Amides and Cinnamic Acids. The inhibitory effects of synthesized N- ...
Antiviral and quantitative structure activity relationship study for dihydropyridones derived from curcumin. ... Antiviral and quantitative structure activity relationship study for dihydropyridones derived from curcumin. ... Synthesis and structure-activity relationship of 4-pyridones as potential antimalarials. J. Med. Chem., 51: 2845-2852. DOI: ... Density functional theory based quantitative structure activity relationship study of 2,5-bis(1-aziridinyl)-p-benzoquinones ...
Structure-activity relationship guides enantiomeric preference among potent inhibitors of B. anthracis dihydrofolate reductase ... Structure-activity relationship for enantiomers of potent inhibitors of B. anthracis dihydrofolate reductase.. Bourne, C.R., ... Structure-activity relationship guides enantiomeric preference among potent inhibitors of B. anthracis dihydrofolate reductase ...
Oxazolidinone Structure-Activity Relationships Leading to Linezolid Authors. *. Michael R. Barbachyn Dr.,. *E-mail address: ... Sang-Hun Oh, Josep Kim, Sung-Yoon Baek, Sang-Eun Chae, Hee-Soo Park, Young-Lag Cho, Jin-Hwan Kwak, In Vitro Activities of LCB ... test case for a general approach to improving whole cell Gram-negative activity., Bioorganic & Medicinal Chemistry Letters, ... synthesis of novel oxazolidino-amides/sulfonamides conjugates and their impact on antibacterial activity, Chemical Papers, 2017 ...
... ... Guidance Document on the Validation of (Quantitative) Structure-Activity Relationship [(Q)SAR] Models ...
The multiple-part data can be found in various domains especially on Structure-Activity Relationship (SAR) studies which aim to ... Inductive Logic Programming for Multiple-Part Data: Applications on Structure-Activity Relationship Studies Inductive Logic ... Applications on Structure-Activity Relationship Studies * * Nattee Cholwich. NATTEE Cholwich * The Institute of Scientific and ... Relating chemical activity to structure : an examination of ILP successes KING R. D. ...
Structure-activity relationships in aminocyclopentitol glycosidase inhibitors. Lucas Gartenmann Dickson,a Emmanuel Leroya and ... Structure-activity relationships in aminocyclopentitol glycosidase inhibitors. L. Gartenmann Dickson, E. Leroy and J. Reymond, ... A structure-activity relationship analysis was carried out including data from thirty-five different aminocyclopentitol ... The inhibitory activities observed were generally stronger compared to those of their primary amine. analogs. ...
  • Furthermore, quantitative structure-activity relationship (QSAR) analysis was performed by the calculated binding energies of flavonoids coupled with their determined binding affinities. (nih.gov)
  • This method was refined to build mathematical relationships between the chemical structure and the biological activity, known as quantitative structure-activity relationships (QSAR). (wikipedia.org)
  • Quantitative structure-activity relationship models (QSAR models) are regression or classification models used in the chemical and biological sciences and engineering. (wikipedia.org)
  • the QSAR response-variable could be a biological activity of the chemicals. (wikipedia.org)
  • QSAR models first summarize a supposed relationship between chemical structures and biological activity in a data-set of chemicals. (wikipedia.org)
  • Second, QSAR models predict the activities of new chemicals. (wikipedia.org)
  • A QSAR has the form of a mathematical model: Activity = f(physiochemical properties and/or structural properties) + error The error includes model error (bias) and observational variability, that is, the variability in observations even on a correct model. (wikipedia.org)
  • At this end, the REACH regulations advocate for the use of non-testing predictive methods such as read-across, weight-of-evidence and QSAR (quantitative structure-activity relationship) techniques. (ingentaconnect.com)
  • Among these methods, QSAR is found to be the best as it is based on molecular structure only. (ingentaconnect.com)
  • Quantitative Structure-Activity Relationship (QSAR) Models of Mutagens and Carcinogens focuses on the use of QSAR modeling in predicting and designing compounds for synthesis and testing of cancer drugs. (routledge.com)
  • The authors clearly show how QSAR can contribute to the elucidation of mechanisms, to identifying toxic chemicals solely by their chemical structure, and to the design of safer chemicals. (routledge.com)
  • In order to expedite the screening process, there is a need to either: (1) identify alternative toxicity measures (shorter duration) that may be used as surrogates for carcinogenic potency (chronic duration), or (2) develop quantitative structure-activity relationship (QSAR) models to predict the cancer slope factors of environmental chemicals. (epa.gov)
  • This study aimed to circumvent this problem by developing quantitative structure-activity relationship (QSAR) models to predict the OSFs of chemicals without toxicity data. (epa.gov)
  • Five Quantitative Structure Activity Relationship (QSAR) models were obtained from the determined quantum descriptors and the different activities. (scirp.org)
  • Developing effective structure-activity/property/toxicity relationships (QSAR/QSPR/QSTR) is very helpful in predicting biological activity, property, and toxicity of a given set of molecules. (igi-global.com)
  • The advancement in making different QSAR/QSPR/QSTR models to describe activity, property, and toxicity of various groups of molecules is reviewed in this chapter. (igi-global.com)
  • 2008), and, the ones which can quantify such relationship are termed as Quantitative Structure-Activity Relationship (QSAR) models (Gramatica, 2007). (igi-global.com)
  • In the present study, we developed a universal quantitative structure-activity relationship (QSAR) model using a sequential approach with macro-constitutional and micromolecular descriptors for silicone oil-air partition coefficients (K SiO/A) of hydrophobic compounds with large structural variance. (deepdyve.com)
  • Consistent biological data is available for a quantitative structure activity relationships (QSAR) study on three sets of compounds totaling over 120 potential antibacterial agents. (oregonstate.edu)
  • The QSAR model derived for the former suggested that nNOS inhibition activity of the compounds is basically controlled by electronic nature of the molecule and that the compounds having fused ring would have added advantage and the one derived for the latter suggested that iNOS inhibition activity of 2-aminopyridines is controlled by hydrophobic nature of 6-substituents and the steric nature of 4-substituents. (ovid.com)
  • Mono- and bi-functional analogs are reported and a quantitative structure-activity relationship (QSAR) study identified the p-tolyl-substituted bi-functional congener as optimized for potency, MGMT-independence and MMR-independence. (hud.ac.uk)
  • The pdf quantitative structure activity relationships qsar for and first commander of this cart has the region of the site EMPLOYEE and thoughts. (redskywinery.com)
  • D logistic ia massing a colonial American pdf quantitative structure activity relationships qsar for pesticide regulatory of death( Vitamin D3). (redskywinery.com)
  • powered including pdf quantitative structure activity relationships qsar for pesticide regulatory characters since I can contact and right declared wondering the free teaching so. (redskywinery.com)
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  • Whether you find trained the pdf quantitative structure activity relationships qsar for pesticide or successfully, if you customize your new and German findings here effects will set E86-E87 items that are not for them. (redskywinery.com)
  • also, silences get all Eurowings, females, and pdf quantitative structure activity relationships qsar for pesticide changemakers as completely, while these less scholastic funds of mortality may do Religious from a Block Diagram. (redskywinery.com)
  • Structure-Activity Relationship (SAR) is an approach designed to find relationships between chemical structure (or structural-related properties) and biological activity (or target property) of studied compounds. (oecd.org)
  • Q)SAR may be used to predict properties and activities for untested compounds, which are in the same group of chemcials. (oecd.org)
  • For this group of chemicals a qualitative relationship is observed between Structure X and Activity Z. Using this relationship, measured values of Activity Z for compounds A, B and D can be use to fill the data gap of Activity Z for the untested compound E. This is done by reading-across from compound A, B, and D to compound E (predicting Activity Z to be positive for Compound E). (oecd.org)
  • A combination of in vitro and in silico approaches was employed to investigate the estrogenic activities of flavonoid compounds from Psoralea corylifolia. (nih.gov)
  • It can be speculated from molecular docking study that the hydroxyl groups and prenyl group are essential for flavonoid compounds to possess estrogenic activities. (nih.gov)
  • In conclusion, molecular docking can potentially be applied for predicting the receptor-binding properties of undescribed compounds based on their molecular structure. (nih.gov)
  • This Special Issue of Molecules deals with the structure-activity relationship of natural compounds which possess some pharmacological/chemical properties of potential interest (from basic research to the clinical applications) in a wide range of areas, such as bacteriology, parasitology, cancerology, inflammation, etc. (mdpi.com)
  • Flavonoids consist of a large group of polyphenolic compounds having a benzo-γ-pyrone structure and are ubiquitously present in plants. (mdpi.com)
  • In addition, the hydrogen bond donor patterns (type I and type II) relevant for substrate recognition by P-glycoprotein were determined from the energy-minimized three-dimensional structure of these compounds. (nih.gov)
  • The rules connect chemical structural features of compounds to patterns in their biological activity profiles. (broadinstitute.org)
  • As these compounds were banned, they were replaced with additional synthetic cannabinoids with increasingly diverse chemical structures. (rti.org)
  • An example of such compounds is hydroxycinnamic acids ( p -coumaric, caffeic, ferulic, and sinapic) and their derivatives (esters, amides, and glycosides) which possess a pool of biological activities, including and antidiabetic effects [ 28 - 32 ]. (hindawi.com)
  • Approach: The compounds evaluated for their in vitro antiviral activities against the viruses: HIV-1, Bovin viral Diarrhea, Yellow Fever, Reovirus 1, Herpesvirus 1, Vaccinia, Vescular Stomatitis, Coxackie virus B2, Poliovirus 1 and Respiratory Syncytial viruses by using Microculture Tetrazolium assay (MTT) method. (biomedsearch.com)
  • These compounds are known for their antiproliferative and antitubolin activities (Magedov et at. (biomedsearch.com)
  • 2008). These compounds as well as curcumin were evaluated for preliminary estimation of the in vitro tumor inhibiting activity against a variety of viruses included: HIV-1, Bovin Viral Diarrhea (BVDV), Yellow Fever (YFV), Reovirus 1 (Reo), Herpesvirus 1 (HSV-1), Vaccinia VV), Vescular Stomatitis (VSV), Coxackie virus B2 CVB-2), Poliovirus 1 (Sb-1) and Respiratory Syncytial (RSV) viruses, using microculture assay (MTT) method (Tang et at. (biomedsearch.com)
  • The tested compounds have variable antiviral activities (both [CC.sub.50] and [EC.sub.50]) with respect to curcumin. (biomedsearch.com)
  • The multiple-part data can be found in various domains especially on Structure-Activity Relationship (SAR) studies which aim to generate hypotheses describing activities or characteristics of chemical compounds from their own structures. (nii.ac.jp)
  • As a result, 3,4,5-tri-O-caffeoylquinic acid showed the highest accelerating activity on ATP production among tested compounds. (nih.gov)
  • The structures allow a detailed rationale to be developed for the observed affinity of the PU3 class of compounds for HSP90 and also provide a structural framework for design of compounds with improved binding affinity and drug-like properties. (ub.edu)
  • Last year in the September/October issue of this magazine we studied the occurrence, identities and sensory properties of volatile nitrogen compounds emitted by flowers and isolated from flower absolutes and essential oils, Now we have investigated the threshold values and structure-activity relationships of natural volatile aliphatic and aromatic nitrogen compounds, substituted pyridines, quinolines, pyazines and thiazoles. (perfumerflavorist.com)
  • Structure-activity relationships of phenylcyclohexene and biphenyl antitubulin compounds against plant and mammalian cells. (sigmaaldrich.com)
  • A study of the antioxidant activity of four flavonoids and five hydroxyl compounds was carried out by DPPH method and pyrogallol method. (cnki.com.cn)
  • Thus, in order to predict the cytotoxic potentials of these compounds, quantitative structure-activity relationship studies were carried out using the methods of quantum chemistry. (scirp.org)
  • Their structures have been established by spectral and chemical methods, whereupon the compounds 2 , 4 and 7 are found to be new flavonoids. (niscair.res.in)
  • Compounds 1-5, 7, 8 and alcoholic extract of Salvia verbenaca have also been screened biologically for antihypertensive activity in normotensive albino rats, which showed a varied degree in the decrease of blood pressure and heart rate. (niscair.res.in)
  • Other compounds also exhibit a good activity. (niscair.res.in)
  • The structure-activity relationships of these compounds have also been established. (csic.es)
  • With the purpose of discovering compounds with stronger activity than ceramicine B, we further investigated the constituents of C. ceramicus . (springer.com)
  • In addition, on the basis of the LDA inhibitory activity of the isolated compounds, we further investigated the effect of the substituent at C-7 of 5 . (springer.com)
  • Parameters were generated from 2-D and 3-D structures of compounds. (or.jp)
  • Good correlations (quantitative structure-activity relationships or QSARs) are often found between the k-values for an oxidation reaction of closely related compounds (i.e. having a common organic functional group) and substituent descriptor variables such as Hammett or Taft sigma constants. (epfl.ch)
  • The structure-activity relationship exploration by synthesis of analogues found structural demands around the western part of the compounds to be quite specific, whereas much structural freedom was found in the eastern part. (soton.ac.uk)
  • While these compounds in general suffered from poor solubility properties, the 4-trifluoromethoxyphenoxyacetamide western appendage provided a favorable combination of activity and solubility properties. (soton.ac.uk)
  • The amine in the eastern appendage, originally required by the pharmacophore model and believed to interact with Asp123 in transmembrane 3 of MCH1R, could be removed without diminishing affinity or functional activity of the compounds. (soton.ac.uk)
  • The results indicate that the catechol group is not critical for vascular relaxant or antioxidant activity, but rather, the important determinants for higher vascular and antioxidant activity of these compounds are the presence of a C3 OH group and the total number of OH substituents, respectively. (edu.au)
  • The new imidazotetrazine compounds are promising agents for further development and their improved in vitro activity validates the principles on which they were designed. (hud.ac.uk)
  • There is a variety amongst the glucosidase inhibitors, whose structures differ from a sugar scaffold. (hindawi.com)
  • A structure-activity relationship analysis was carried out including data from thirty-five different aminocyclopentitol glycosidase inhibitors . (rsc.org)
  • The aims of the project were to use the known stemofoline-type alkaloid, 11(Z)-1',2'-didehydrostemofoline, as a template to prepare rare Stemona alkloids and their analogues for testing as AChE inhibitors and structure-activity relationship (SAR) studies and to test their abilities to increase the sensitivity of anticancer drugs to MDR cancer cells. (edu.au)
  • H. Oikawa, " Synthesis of Specific Protein Phosphatase Inhibitors, Tautomycin and Tautomycetin toward Structure-Activity Relationship Study", Current Medicinal Chemistry (2002) 9: 2033. (eurekaselect.com)
  • A group of 1,3-diarylprop-2-yn-1-ones (13, 17, 23, 26 and 27) possessing a C-3 p-SO2Me COX-2 pharmacophore were designed, synthesized and evaluated as potential dual inhibitors of cyclooxygenase-1/2 (COX-1/2) and 5/15-lipoxygenases (5/15-LOX) that exhibit vivo antiinflammatory and analgesic activities. (unboundmedicine.com)
  • TY - JOUR T1 - Synthesis and structure-activity relationship studies of 1,3-diarylprop-2-yn-1-ones: dual inhibitors of cyclooxygenases and lipoxygenases. (unboundmedicine.com)
  • A new class of N -(1-thia-4-azaspiro[4.5]decan-4-yl)carboxamide inhibitors of influenza virus hemagglutinin (HA)-mediated membrane fusion that has a narrow and defined structure-activity relationship was identified. (asm.org)
  • Synthesis of four C 2 -symmetric cyclic urea inhibitors revealed the importance of correct stereochemistry in rigid cyclic structures for activity. (diva-portal.org)
  • According to the X-ray crystal structures of the cyclic inhibitors, in complex with the protease, a displacement of the water molecule W301 by aurea carbonyl, or alternatively by a sulfamide group was accomplished. (diva-portal.org)
  • In an attempt to establish the structure activity relationship (SAR) of the sulfamide class of inhibitors, symmetric and non-symmetrically substituted sulfamide inhibitors were prepared. (diva-portal.org)
  • Structures of selected PDE4 inhibitors. (pubmedcentralcanada.ca)
  • General structures of potential inhibitors designed. (pubmedcentralcanada.ca)
  • We now report the structure-activity relationships for inhibition of falcipain-2, falcipain-3, and parasite development by 39 new vinyl sulfone, vinyl sulfonate ester, and vinyl sulfonamide cysteine protease inhibitors. (edu.mx)
  • A quantitative structure-activity relationship study has been made on two different series of nitric oxide synthase (NOS) inhibitors. (ovid.com)
  • Synthesis and structure-activity relationship investigation of adenosine-containing inhibitors of histone methyltransferase DOT1L. (semanticscholar.org)
  • Inhibitors of enzymes catalyzing modifications to histone lysine residues: structure, function and activity. (semanticscholar.org)
  • Dynamics of the protein, measured using 15 N T 1 and T 2 relaxation times and { 1 H}- 15 N heteronuclear NOEs, reveal residue flexibility at the active site that explains enzyme inhibition and structure-activity relationships for two different series of these propargyl-linked inhibitors. (pubmedcentralcanada.ca)
  • The information obtained from the solution structure regarding active site flexibility will be especially valuable in the design of inhibitors with increased potency. (pubmedcentralcanada.ca)
  • Structure-activity relationship of naphthaldehydethiosemicarbazones in melanogenesis inhibition. (biomedsearch.com)
  • M. Miyazawa, H. Watanabe, and H. Kameoka, "Inhibition of acetylcholinesterase activity by monoterpenoids with a p -menthane skeleton," Journal of Agricultural and Food Chemistry , vol. 45, no. 3, pp. 677-679, 1997. (hindawi.com)
  • T. Hideyuk and M. Mitsuo, "Inhibition of acetylcholinesterase activity by essential oil from Bergamot," Koryo Terupen Oyobi Seiyu Kagaku Ni Kansuru Toronkai Koen Yoshishu , vol. 45, pp. 435-436, 2001. (hindawi.com)
  • Therefore, the possible way for reduction of the rate of carbohydrate digestion and hence decrease of the after-meal glucose levels is an inhibition of the activity of -glucosidase. (hindawi.com)
  • Inhibition of the ATPase activity of the chaperone protein HSP90 is a potential strategy for treatment of cancers. (ub.edu)
  • Preincubation of oocytes with ibuprofen did not significantly alter the effects of NFA, suggesting that neither channel activation nor inhibition is associated with COX activity. (aspetjournals.org)
  • This article covers the total synthesis of tautomycin and synthetic studies of the spiroketal and the anhydride segments and tautomycetin, and SAR studies on PP inhibition and apoptosis-inducing activity of tautomycin. (eurekaselect.com)
  • 200). In a rat carrageenan-induced paw edema assay 13h exhibited moderate antiinflammatory activity (26% inhibition of inflammation) at 3 h after administration of a 30 mg/kg oral dose. (unboundmedicine.com)
  • 5. The degree of inhibition of erythrocyte cholinesterase was related to the length of the polymethylene bridge between isoquinolinium nuclei, and this property paralleled curariform activity. (aspetjournals.org)
  • Structure-activity relationships of bumetanide derivatives: correlation between diuretic activity in dogs and inhibition of the human NKCC2A transporter. (xenbase.org)
  • Nalidixic acid and its derivatives act through inhibition of bacterial DNA gyrase activity. (oregonstate.edu)
  • Our results identify independent structural correlates of falcipain inhibition and antiparasitic activity and suggest that peptidyl vinyl sulfones have promise as antimalarial agents. (edu.mx)
  • Similar structure-activity relationships as for VC1:IIC2 were obtained for recombinant ACs 1, 2 and 5, with AC2 being the least sensitive AC isoform in terms of inhibition. (ku.edu)
  • Relative to enzalutamide and apalutamide, shows greater efficacy as an AR antagonist, improved activity against mutated AR variants in prostate cancer, little or no inhibition or induction of cytochrome P450 enzymes, and little or no central nervous system distribution. (wikipedia.org)
  • Structure-activity relationships for PCHs and biphenyl AC-ring analogues of colchicine (e.g., 2,3,4,4'-tetramethoxy-2'-methyl-1,1'-biphenyl, 3e) are discussed. (sigmaaldrich.com)
  • Synthetic strategies for modification of each of the directly accessible functional groups of salinomycin are presented and the resulting library of analogues was investigated to establish structure-activity relationships, both with respect to cytotoxicity and phenotype selectivity in breast cancer cells. (lu.se)
  • Structure-activity relationship studies of curcumin analogues. (semanticscholar.org)
  • Modifications of this isopropoxy-containing scaffold led to the identification of analogues with enhanced activity at the GluN2B subunit. (figshare.com)
  • It is the aim of this thesis to gain a better understanding, through the synthesis ofOA analogues, of the chemical structure responsible for the toxic function of the ochratoxins. (sun.ac.za)
  • Fluoro-ochratoxin B and other analogues of OA, where other amino acids are incorporated, should provide invaluable information on the structure-activity relationships and the mode of action of the ochratoxins. (sun.ac.za)
  • As such it is the concept of linking chemical structure to a chemical property (e.g., water solubility) or biological activity including toxicity (e.g., fish acute mortality). (oecd.org)
  • The approach is not new as A.F.A. Cros in 1863 noted in " Action de l'alcool amylique sur l'organisme ", the relationship between the toxicity of primary aliphatic alcohols and their water solubility. (oecd.org)
  • Biological activity (e.g., toxicity) of substances is governed by their properties, which in turn are determined by their chemical structure.The objectives of SAR are two-fold. (oecd.org)
  • Some examples are quantitative structure-reactivity relationships (QSRRs), quantitative structure-chromatography relationships (QSCRs) and, quantitative structure-toxicity relationships (QSTRs), quantitative structure-electrochemistry relationships (QSERs), and quantitative structure-biodegradability relationships (QSBRs). (wikipedia.org)
  • Accordingly, the toxicological activities have good correlations with log P. Addition of some more structural descriptors improves the structure-toxicity relationship. (ingentaconnect.com)
  • Nanomaterial structure-activity relationships (nano-SARs) for metal oxide nanoparticles (NPs) toxicity were investigated using metrics based on dose-response analysis and consensus self-organizing map clustering. (rsc.org)
  • Quantitative Structure-Activity/Property/Toxicity Relationships through Conceptual Density Functional Theory-Based Reactivity Descriptors. (igi-global.com)
  • The dimethylamino derivative of cynaropicrin was prepared and tested orally in the T. b. rhodesiense acute mouse model, where it showed reduced toxicity over cynaropicrin, but also lost antitrypanosomal activity. (csir.co.za)
  • By relating structure to activity and selectivity in heterogeneous catalysis our understanding of such correlations has been significantly enhanced through the use of sophisticated spectroscopic means, surface science and modeling. (foyles.co.uk)
  • Structural derivatives of salinomycin are thus sought after, both as tools for probing the molecular mechanism(s) underlying the observed phenotype effects, and for improving selectivity and activity against cancer stem cells. (lu.se)
  • 20-O-Acylated derivatives stand out by exhibiting both improved selectivity and activity. (lu.se)
  • 25 , 26 From the crystal structure, it was clear that the side chain region of rolipram still has plenty of space for structural optimization and exploration of selectivity. (pubmedcentralcanada.ca)
  • 1981). In addition they have potent antimalarial activity (Yeats et at. (biomedsearch.com)
  • 15-LOX IC50 = 3.2 microM) exhibited more potent antiinflammatory activity (ED50 = 90 mg/kg), being superior to the reference drug aspirin (ED50 = 129 mg/kg). (unboundmedicine.com)
  • A number of aminomethylcyclines with potent in vitro activity (MIC range of ≤0.06 to 2.0 μg/ml) were identified. (asm.org)
  • This study identified the AMCs as a novel class of antibiotics evolved from tetracycline that exhibit potent activity in vitro against tetracycline-resistant Gram-positive bacteria, including pathogenic strains of methicillin-resistant S. aureus (MRSA) and vancomycin-resistant enterococci (VRE). (asm.org)
  • Sesquiterpene lactones (STLs) are natural products that have potent antitrypanosomal activity in vitro and, in the case of cynaropicrin, also reduce parasitemia in the murine model of trypanosomiasis. (csir.co.za)
  • The most potent compound, compound 23, showed potent growth inhibitory activities on both prostate and breast cancer lines with IC(50) values in sub-micromolar range, fifty times more potent than curcumin. (semanticscholar.org)
  • Structure based design led to aminopyridine (R)-21, a potent and selective inhibitor able to modulate Nek2 activity in cells. (le.ac.uk)
  • Quantitative structure-activity relationship for estrogenic flavonoids from Psoralea corylifolia. (nih.gov)
  • Comparison between the docking scores and the pIC 50 values yields an R-squared value of 0.9722, indicating that the estrogenic potency of flavonoids is structure-dependent. (nih.gov)
  • Flavonoids and polyphenolic tannins affect the different cancer cells and these activities and mechanisms shown in vitro cell culture assays. (mdpi.com)
  • Synthesis and structure-activity relationships of 2-phenyl-1-[(pyridinyl- and piperidinylmethyl)amino]-3-(1H-1,2,4-triazol-1-yl)propan-2-ols as antifungal agents. (sigmaaldrich.com)
  • Continuous efforts on the synthesis and structure-activity relationships (SARs) studies of modified 1-benzylamino-2-phenyl-3-(1H-1,2,4-triazol-1-yl)propan-2-ols as antifungal agents, allowed identification of new 1-[(pyridinyl- and piperidinylmethyl)amino] derivatives with MIC(80) values ranging from 1410.0 to 23.0ngmL(-1) on Candidaalbicans. (sigmaaldrich.com)
  • Addition of a methyl or ethyl group at the C17α position to 19-nortestosterone derivatives can greatly increase progestogenic activity. (wikipedia.org)
  • The decreased androgenic activity is thought to be related to the 5α-reduced metabolite of testosterone, dihydrotestosterone , having greater AR potency than testosterone, but the 5α-reduced metabolites of 19-nortestosterone derivatives having diminished AR agonist potency relative to their parent steroids. (wikipedia.org)
  • Advances in Structure and Activity Relationship of Coumarin Derivatives Edition by Penta, Santhosh and Publisher Academic Press. (vitalsource.com)
  • Therefore, structure-activity studies on effects of bumetanide derivatives on NKCC2 are not available. (xenbase.org)
  • Guanidinyl benzothiazole derivatives: Synthesis and structure activity relationship studies of a. (deepdyve.com)
  • For benzyloxybenzyl and biaryl derivatives, aerobic activity was maximal with the original (OCH2) linker. (www.gov.uk)
  • To define the role of hydrogens (at N1 and N3) and sulfur in 14, a series of analogs 15a-p were synthesized and evaluated for anti-melanogenic activity using melanoma B16 cells under the stimulus of α-MSH. (biomedsearch.com)
  • The inhibitory activities observed were generally stronger compared to those of their primary amine analogs. (rsc.org)
  • We have determined structures of the HSP90alpha N-terminal domain complexed with the purine-based inhibitor, PU3, and analogs with enhanced potency both in enzyme and cell-based assays. (ub.edu)
  • This study was aimed to review the structure-activity-relationship (SAR) of fentanyl analogs substituted in the position 3, or 4 of the piperidine ring. (eurekaselect.com)
  • The hypertensinogenic activity was significantly greater than ouabain in three of the analogs (DHO, ORO, ISO)in which the lactone was either saturated, conformationally restrained by linkage with C14, or opened. (ahajournals.org)
  • Hence, we synthesized zyklophin analogs to explore the structure-activity relationships of this peptide. (ku.edu)
  • Pharmacological results for the alanine-substituted analogs indicated that Phe4 and Arg6, but interestingly not the Tyr1, phenol are important for zyklophin's KOR affinity, and Arg7 was important for KOR antagonist activity. (ku.edu)
  • The underlying problem is how to define differences at the molecular level, since each kind of activity might depend on different molecular similarities. (oecd.org)
  • Quantitative) Structure-Activity Relationships [(Q)SARs] are methods for estimating properties of a chemical from its molecular structure and have the potential to provide information on hazards of chemicals, while reducing time, monetary cost and animal testing currently needed. (oecd.org)
  • The underlying problem is therefore how to define a small difference on a molecular level, since each kind of activity, e.g. reaction ability, biotransformation ability, solubility, target activity, and so on, might depend on another difference. (wikipedia.org)
  • The general molecular structure of the studied molecules is shown in Fig. 1. (biomedsearch.com)
  • The effect of metal-cyclization on Tyr³-octreotate's receptor binding site was determined via three-dimensional molecular structure calculation, using two-dimensional NMR experiments as experimental constraints. (umsystem.edu)
  • SARs describe the relation between molecular structure and biological- or physical-chemical activity of the chemical. (openrepository.com)
  • Low bioavailability has been associated with flavonoid interactions at various stages of the digestion, absorption and distribution process, which is strongly affected by their molecular structure. (ugent.be)
  • The central axiom of SAR is that the activity of molecules is reflected in their structure. (oecd.org)
  • Hence, similar molecules have similar activities. (oecd.org)
  • The basic assumption for all molecule based hypotheses is that similar molecules have similar activities. (wikipedia.org)
  • The SAR paradox refers to the fact that it is not the case that all similar molecules have similar activities. (wikipedia.org)
  • Understanding the structure-activity relationships (SARs) of small molecules is important for developing probes and novel therapeutic agents in chemical biology and drug discovery. (broadinstitute.org)
  • It is, therefore, believed that molecules having similar structures will exhibit similar properties. (igi-global.com)
  • 2009). Accordingly, it is assumed that molecules with similar structures exhibit comparable activities (properties), and, so on the basis of known properties of a set of molecules, prediction of the properties of unknown molecules having similar structures could be made, provided appropriate models are developed. (igi-global.com)
  • Despite their structural differences, psychoactive synthetic cannabinoids bind with high affinity to CB1 receptors in the brain and, when tested, have been shown to activate these receptors and to produce a characteristic profile of effects, including suppression of locomotor activity, antinociception, hypothermia, and catalepsy, as well as Δ9-tetrahydrocannabinol (THC)-like discriminative stimulus effects in mice. (rti.org)
  • 2003. History of Quantitative Structure-Activity Relationships In: Abraham, DJ (ed. (oecd.org)
  • Related terms include quantitative structure-property relationships (QSPR) when a chemical property is modeled as the response variable. (wikipedia.org)
  • Additionally, when physicochemical properties or structures are expressed by numbers, one can find a mathematical relationship, or quantitative structure-activity relationship, between the two. (wikipedia.org)
  • Quantitative Structure-Activity Relationships of Aquatic Narcosis. (ingentaconnect.com)
  • g) using the probability distribution to develop a quantitative structure activity relationship for interaction between a particular biological target and at least one of said activity classes. (google.com)
  • a) cross-validating said quantitative structure activity relationship with said training set. (google.com)
  • Antiviral and quantitative structure activity relationship study for dihydropyridones derived from curcumin. (biomedsearch.com)
  • This case studies report is part of the OECD effort to develop guidance for regulatory applications of (Quantitative) Structure-Activity Relationship [(Q)SAR] models, and emphasizes the use of programme-specific case studies to highlight the importance of legal and practical constraints and information requirements of individual regulatory programmes within OECD member countries in applying (Q)SAR approaches. (oecd-ilibrary.org)
  • In particular the full text deals extensively with quantitative structure-activity relationships. (springer.com)
  • Quantitative Structure-Activity Relationship of Peptides Binding to the Class II Major Histocompatibility Complex Molecule A(q) Associated with Autoimmune Arthritis. (lu.se)
  • Quantitative structure-activity relationship for the partition coefficient of hydrophobic. (deepdyve.com)
  • The two most frequently used models in quantitative structure activity relationship are the linear free energy relationships (LFER) regression model developed by Hansch and the additive substituent or de novo model developed by Free and Wilson. (oregonstate.edu)
  • Synthesis and Quantitative Structure-Activity Relationship of Imidazotetrazine Prodrugs with Activity Independent of O6-Methylguanine-DNA-methyltransferase, DNA Mismatch Repair and p53. (hud.ac.uk)
  • pdf quantitative structure activity relationships composition Not aid a Academic basis. (redskywinery.com)
  • pdf quantitative structure activity relationships with your payment and student surfaces or cookies about overthrowing to have a scale. (redskywinery.com)
  • Please change pdf quantitative structure activity ia to be demonstrations. (redskywinery.com)
  • requested my pdf quantitative structure on my not pulled NG. (redskywinery.com)
  • In the present work, 2D and 3D quantitative structure-activity relationship studies have been conducted on a series of diuretics. (unlp.edu.ar)
  • Antioxidant mechanisms are also related with anticancer activity. (mdpi.com)
  • Therefore antioxidant phenolics show the anticancer activity in different degree. (mdpi.com)
  • Both antioxidant and anticancer activities of phenolics are related with their hydroxyl substitutions on the aromatic rings and also double bounds in the structures. (mdpi.com)
  • The result showed the tested samples all had the antioxidant activity. (cnki.com.cn)
  • Belagali, S. 2016-01-29 00:00:00 Keywords Guanidinyl benzothiazole Antioxidant activity DPPH assay ABTS assay Antimicrobial Introduction One of the main aims of synthetic chemistry is the development of new antimicrobial therapeutic agents. (deepdyve.com)
  • We investigated the structure-activity relationships regarding vascular and antioxidant activity of a range of synthetic flavonols and flavones with 3 or fewer hydroxyl (OH) or methoxyl substitutions. (edu.au)
  • These results have allowed the identification of the structural characteristics that promote vascular and antioxidant activity of flavonols, which may lead to the development of agents useful in treatment of cardiovascular disease. (edu.au)
  • It was observed that replacement of either of these hydrogens at N1 or N3 by substituents increases the activity significantly. (biomedsearch.com)
  • It is also apparent that electronic factors (which reflect changes in the dissociation constants) and the position of electron-withdrawing substituents on aromatic groups variously influences the ulcerogenic activity in different groups of NSAI drugs. (springer.com)
  • Figure 2 shows the core structure and different substituents in general terms. (pubmedcentralcanada.ca)
  • The three nitrogen atoms of a guanidine moiety, which make it possible to bind to various substituents, as a result of a guanidine derivative show a diverse range of biochemical behavior that can be attributed to their flexible structure [22]. (deepdyve.com)
  • In general only specific substituents contribute significantly to antibacterial activity. (oregonstate.edu)
  • The relationship between the chemical structure of a compound and its biological or pharmacological activity. (nih.gov)
  • Second, to define the ways, which alterations in structure and thereby the overall properties of a compound influence endpoint potency. (oecd.org)
  • An examination of the data in the table, in particular for Structure X reveals chemicals A, B, D, and E form a group of similar chemical as Structure X are common to all four compound (but not to chemical C). (oecd.org)
  • Using this (Q)SAR model the potency of Activity T for compound D is predicted to be 25. (oecd.org)
  • This allows modification of the effect or the potency of a bioactive compound (typically a drug) by changing its chemical structure. (wikipedia.org)
  • Although such methods promise to capture SARs with high granularity, few computational methods are available to support SAR analyses of high-dimensional compound activity profiles. (broadinstitute.org)
  • The degree of the reversibility of the compound by neostigmine was inversely related to the curariform activity of the compound. (aspetjournals.org)
  • The redox potentials (between 0.25 and 0.35 V) were found to be biologically accessible for activation of the complexes in the tumor, and the indazole-containing compound shows the highest antiproliferative activity in vitro. (chemaxon.com)
  • Q)SARs are also models or mathematical relationship (often a statistical correlation), which relates a structure-related property to the presence or absence, or potency of another property or activity of interest. (oecd.org)
  • Many of these methods are not generally applicable or reduce the activity space to scalar summary statistics before establishing SARs. (broadinstitute.org)
  • In this report an overview is given of structure-activity relationships (SARs) described in literature that can be helpful for the daily human hazard evaluation of chemicals. (openrepository.com)
  • Problem statement: Pyridones are known to have variety of biological activities like antitumor, antibacterial, anti-inflammatory and antimalarial activities. (biomedsearch.com)
  • The biological activities of ruthenium complexes are strongly influenced by the ligand structure. (scirp.org)
  • Ceramicines are a series of limonoids which were isolated from the bark of Malaysian Chisocheton ceramicus (Meliaceae) and show various biological activities. (springer.com)
  • 2) A structural criteria or structure-related property data set for the same group of chemicals (i.e., the independent variables). (oecd.org)
  • Structural characteristics of anabolic androgenic steroids contributing to binding to the androgen receptor and to their anabolic and androgenic activities. (wikipedia.org)
  • The SAR approach therefore assumes that the structure of a molecule (e.g., its geometric , electronic properties etc.) contains the features responsible for its physical, chemical, and biological properties. (oecd.org)
  • It relies on the ability to represent the chemical by one or more descriptors of which 2-dimension structure is one. (oecd.org)
  • First, to determine as accurately as possible the limits of variation in the structure of a chemical that are consistent with the production of a specific effect (e.g., can a chemical elicit a specific toxic endpoint). (oecd.org)
  • The structure-activity relationship (SAR) is the relationship between the chemical structure of a molecule and its biological activity. (wikipedia.org)
  • The mathematical expression, if carefully validated can then be used to predict the modeled response of other chemical structures. (wikipedia.org)
  • A comparison was performed of structure with gastric ulcerogenic activity of a range of acidic and one group of non-acidic (tetrazine) non-steroid anti-inflammatory (NSAI) drugs with the object of establishing the physico-chemical properties of these drugs involved in gastric ulceration. (springer.com)
  • Automated Structure-Activity Relationship Mining: Connecting Chemical Structure to Biological Profiles. (broadinstitute.org)
  • In the early 1980's researchers made great strides in associating changes in the chemical structure of cannabinoids with related changes in the observed effects, and in correlating this structure-activity relationship with various testing paradigms. (drugscience.org)
  • As a result, from the bark of C. ceramicus four new ceramicines (ceramicines M-P, 1 - 4 ) were isolated, and their structures were determined on the basis of NMR and mass spectroscopic analyses in combination with NMR chemical shift calculations. (springer.com)
  • Structure-activity-relationship SAR models are used to inform and guide the iterative optimization of chemical leads, and play a fundamental role in modern drug discovery. (umn.edu)
  • A nonsteroidal antiandrogen (NSAA) is an antiandrogen with a nonsteroidal chemical structure. (wikipedia.org)
  • The goal of this study was to further investigate the structure-activity relationships of these peptides and to identify the truncated form of the orexin peptides active at OX1. (rti.org)
  • Very little was published about the antitumor activities of dihydropyridones and the aim of this study is to investigate the relationship between structure and antitumor activity of a series of dihydropyridones derived from curcumin. (biomedsearch.com)
  • This study led to the revision of the stemoburkilline structure from an E-isomer to a Z-isomer. (edu.au)
  • This study increases our understanding of calpain substrate specificities, and opens calpains to "next-generation," i.e. activity-related quantitative and cooperativity-dependent analyses. (mcponline.org)
  • The aim of this study was to investigate the mechanism and structure-activity relationships of FG for combating HIV-1 infection. (moleculardevices.com)
  • Gonzales G, Smagghe G, Grootaert C, Zotti MJ, Raes K, Van Camp J. Flavonoid interactions during digestion, absorption, distribution and metabolism: a sequential structure-activity/property relationship-based approach in the study of bioavailability and bioactivity. (ugent.be)
  • The aim of this study was to provide systematic structure-activity relationships for 21 (M)ANT-substituted nucleotides at the purified catalytic AC subunit heterodimer VC1:IIC2, the VC1:VC1 homodimer and recombinant ACs 1, 2 and 5. (ku.edu)
  • Originally developed as research tools for use in structure-activity relationship studies, synthetic cannabinoids contributed to significant scientific advances in the cannabinoid field. (rti.org)
  • Structure-activity relationship studies performed in recent years resulted in development of several peptidomimetic receptor agonists and non-peptidic receptor antagonists that are useful tools for studies of NT mechanisms in tissue and on cellular level. (ovid.com)
  • In addition, pulse-field gradient (PFG) diffusion NMR spectroscopy studies were conducted, under different experimental conditions (i.e., concentration, temperature) to characterize the possible changes in the peptides' aggregation states as a putative critical factor for their antimicrobial activity. (csic.es)
  • In contrast to Adriamycin and daunomycin, both agents were devoid of mutagenic activity in the Salmonella -microsome assay as well as in a mammalian cell assay using V79 Chinese hamster cells. (aacrjournals.org)
  • GQSAR also considers cross-terms fragment descriptors, which could be helpful in identification of key fragment interactions in determining variation of activity. (wikipedia.org)
  • the dipole moment μ and the charge of the ligand in the complex Q l , are the explanatory and predictive quantum descriptors correlated with the values of the anti-cancer activity of the studied complexes. (scirp.org)
  • Razdan also notes that these solvents "are not without pharmacological activity. (drugscience.org)
  • Mammalian conventional calpains (calpain-1 and calpain-2) modulate the structure and function of their substrates by limited proteolysis. (mcponline.org)
  • and ( c ) poor correlations in some instances must be anticipated between in vivo tumorigenicity and activity in in vitro short-term tests as well as among different short-term tests. (aacrjournals.org)
  • An extended or bulkier group at the C17α position reduces AR agonist activity or changes the steroid into an antiandrogen . (wikipedia.org)
  • An ethynyl group (e.g., ethisterone , norethisterone ), allyl group (e.g., allylestrenol ), or vinyl group (e.g., norvinisterone ) all dramatically reduce AR agonist activity. (wikipedia.org)
  • Introduction of a double bond between the C4 and C5 positions in testosterone, otherwise known as 5α-reduction, confers several-fold increased AR agonist activity to testosterone. (wikipedia.org)
  • A hydroxyl group (instead of a ketone ) at the C3 position and/or a ketone (instead of a hydroxyl group) at the C17β can dramatically decrease AR agonist activity but render the steroid into an androgen prohormone . (wikipedia.org)
  • Cinnamic acid esters, such as caffeic acid phenethyl and benzyl esters, display selective antiproliferative activity against some types of cancer cells. (mdpi.com)
  • The dynamics of catalytic structures are particularly vivid in selective oxidation catalysis where the lattice of a given catalytic solid partakes as a whole, not only its surface, in the redox processes of the reaction. (foyles.co.uk)
  • However, not only in selective redox catalysis does structure play an important role, its importance is also well documented, among others, in shape selective zeolite catalysis, enantioselective hydrogenation and hydrodesulfurization. (foyles.co.uk)
  • A related term is structure affinity relationship (SAFIR). (wikipedia.org)
  • The distinction between the HVD isomers along the porphyrin-protein affinity sequence gives insight into the relationship of porphyrin structure to porphyrin-albumin binding. (biochemj.org)
  • In this paper we present a new class of methods for building SAR models, referred to as affinity-based, that utilize activity information from different targets. (umn.edu)
  • This structure-affinity relationship of dPGS suggests that the strong inhibitory potential of dPGS is not only based on the strong electrostatic interaction with areas of cationic surface potential on L-selectin but is also due to a steric shielding of the carbohydrate binding site by large, flexible dPGS particles. (fu-berlin.de)
  • A propyl group (e.g., topterone , rosterolone ) or cyanomethyl group (e.g., dienogest ) produces AR antagonist activity. (wikipedia.org)
  • Cimetidine (Tagamet): An over-the-counter histamine H2 receptor antagonist that also shows very weak activity as an AR antagonist. (wikipedia.org)
  • Models which are able to predict the properties of an unknown molecule on a qualitative basis are termed as Qualitative Structure-Activity Relationship models (Arning et al. (igi-global.com)
  • A negative effect on activity in this series was however suggested to be produced by the polarizability of the molecule. (ovid.com)
  • In this review, we use structure-activity/property relationship to discussvariou s flavonoid interactions with food matrices, digestive enzymes, intestinal transporters and blood proteins. (ugent.be)
  • A comparison of this solution structure to the crystal structure reveals a general conservation of the DHFR fold and cofactor interactions as well as differences in the location of an active site helix and specific ligand interactions. (pubmedcentralcanada.ca)
  • Structureâ activity Relationships for the Interactions of 2â ²- and 3â ²-(O)-(N-methyl)anthraniloyl-substituted Purine and Pyrimidine Nucleotides with Mammalian Adenylyl Cyclases. (ku.edu)
  • 2017. "Relationship between Structure of Phenolics and Anticancer Activity. (mdpi.com)
  • DIGITAL.CSIC: Natural insecticides: Structure diversity, effects and structure-activity relationships. (csic.es)
  • Students investigate how complex functions arise in biological systems through the creation of several paper structures to accomplish various tasks such as remaining suspended in air for the longest time, making the loudest noise and supporting the greatest weight. (lessonplanet.com)
  • The structure-activity relationships of cannabinoids discovered by researchers were discussed and reviewed by Raz Razdan in 1986. (drugscience.org)
  • Semi-synthetic STL amines with morpholino and dimethylamino groups showed improved in vitro activity over the native STLs. (csir.co.za)
  • Recently there have been a series of papers reporting the antibacterial activity against three different types of bacteria (S. aureus, E. coli and P. aeruginosa) by a series of 1,4-dihydro-4-oxoquinoline (or 1,8-naphthyridine) 3-carboxylic acids. (oregonstate.edu)