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.

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)

Mescaline is a naturally occurring psychedelic alkaloid found in certain cacti species, such as the peyote cactus and the San Pedro cactus. It is also synthesized in the laboratory for research and therapeutic purposes. In the medical field, mescaline is being studied for its potential therapeutic effects in the treatment of various mental health conditions, such as depression, anxiety, and post-traumatic stress disorder (PTSD). It is also being investigated as a potential treatment for addiction and as a tool for spiritual and personal growth. However, it is important to note that mescaline is a controlled substance and its use is illegal in many countries without a prescription from a licensed medical professional. Additionally, the use of mescaline can have significant side effects and can be dangerous if not used properly. Therefore, it is important to use mescaline only under the guidance of a qualified healthcare provider.

Cobra cardiotoxin proteins are a type of venom found in certain species of cobras, such as the Indian cobra and the king cobra. These proteins are known to be potent toxins that can cause damage to the heart muscle and lead to cardiac arrest. When a cobra injects its venom into a victim, the cardiotoxin proteins can interfere with the normal functioning of the heart's electrical system, leading to abnormal heart rhythms and potentially causing the heart to stop beating altogether. This can be a life-threatening condition, and prompt medical attention is necessary to prevent serious complications. In addition to their effects on the heart, cobra cardiotoxin proteins have also been shown to have other biological effects, such as causing inflammation and disrupting the normal functioning of nerve cells. As a result, these toxins have been the subject of extensive research in the fields of pharmacology and toxicology, with the goal of developing new treatments for a variety of medical conditions.

Chalcones are a class of organic compounds that are derived from the condensation of two aromatic aldehydes. They are characterized by a conjugated double bond between a benzene ring and an aldehyde group, which gives them a characteristic yellow color. Chalcones are found naturally in a variety of plants, including fruits, vegetables, and spices, and have been shown to have a range of biological activities, including anti-inflammatory, antioxidant, and anticancer properties. In the medical field, chalcones are being studied for their potential use in the treatment of various diseases, including cancer, diabetes, and cardiovascular disease.

In the medical field, furans are a class of organic compounds that are characterized by a five-membered ring containing two oxygen atoms. They are often found as byproducts of various industrial processes, including the production of dyes, pesticides, and pharmaceuticals. Some furans have been identified as potential carcinogens, meaning they can cause cancer in humans. For example, 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD), which is a furan, is a highly toxic and persistent environmental pollutant that has been linked to a range of health problems, including cancer, reproductive disorders, and immune system dysfunction. In addition to their potential health risks, furans can also be found in certain foods, such as coffee and beer, and have been associated with certain types of cancer in humans. As a result, the levels of furans in food and the environment are closely monitored by regulatory agencies to ensure that they do not pose a risk to human health.

In the medical field, peptides are short chains of amino acids that are linked together by peptide bonds. They are typically composed of 2-50 amino acids and can be found in a variety of biological molecules, including hormones, neurotransmitters, and enzymes. Peptides play important roles in many physiological processes, including growth and development, immune function, and metabolism. They can also be used as therapeutic agents to treat a variety of medical conditions, such as diabetes, cancer, and cardiovascular disease. In the pharmaceutical industry, peptides are often synthesized using chemical methods and are used as drugs or as components of drugs. They can be administered orally, intravenously, or topically, depending on the specific peptide and the condition being treated.

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 ...
The structure-activity relationships (SAR) of anabolic steroids (AAS) have been extensively studied. Addition of a methyl or ... pathological findings and structure-activity relationships". Doping in Sports. Handbook of Experimental Pharmacology. Vol. 195 ... confers increased anabolic activity but decreased androgenic activity, resulting in a much greater ratio of anabolic to ... Attachment of a very long-chain ester such as undecanoate at the C17β position can confer some oral activity via absorption by ...
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 ... Le Bail JC, Varnat F, Nicolas JC, Habrioux G (1998). "Estrogenic and antiproliferative activities on MCF-7 human breast cancer ... In addition, tropoflavin possesses powerful antioxidant activity independent of its actions on the TrkB receptor, and protects ...
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. Earl CQ, Prozialeck WC, Weiss B.: Interaction of alpha ... 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- ...
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 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 ... Kow, being a type of partition coefficient, serves as a measure of the relationship between lipophilicity (fat solubility) and ...
Part 1. QSAR analysis using molecular connectivity". Quantitative Structure-Activity Relationships. 17 (4): 327-337. doi: ... October 2021). "Design, Hemiysnthesis, crystal structure and anticancer activity of 1, 2, 3-triazoles derivatives of totarol" ( ... Totarol's anti-cancer activity is hypothesized to be due to the natural product's ability to form an o-quinone methide in vivo ... Lee MK, Yang H, Yoon JS, Jeong EJ, Kim DY, Ha NR, Sung SH, Kim YC (July 2008). "Antifibrotic activity of diterpenes from Biota ...
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. Rapamycin is also a macrolide and ... 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 ... "Structure-Activity Relationships in the Tetracycline Series". Advances in Applied Microbiology. 13: 237-266. doi:10.1016/S0065- ... 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 ...
Quantitative Structure Activity Relationships (QSAR). Fragment based regression analysis for quantitative structure-activity ... Hansch may be best known as the father of the concept of quantitative structure-activity relationship (QSAR), the quantitative ... The Pioneer of QSAR". Quantitative Structure-Activity Relationships. 7 (3): 119-120. doi:10.1002/qsar.19880070302. Maugh, ... Hansch, Corwin (1993-04-01). "Quantitative structure-activity relationships and the unnamed science". Accounts of Chemical ...
... (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 ...
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- ...
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 ...
Coburn RA, Solo AJ (June 1976). "Quantitative structure-activity relationships among steroids. Investigations of the use of ... Wolff ME (August 1974). "A quantitative reexamination of structure-activity relationships in the delta6-6-substituted ... Topliss JG, Shapiro EL (June 1975). "Quantitative structure-activity relationships in the delta6-6-substituted progesterone ... Shapiro EL, Weber L, Harris H, Miskowicz C, Neri R, Herzog HL (July 1972). "Synthesis and biological activity of 17-esters of 6 ...
Structure-activity Relationships of the Cannabinoids. NIDA Research Monograph. Vol. 79. pp. 31-47. Järbe TU, Hiltunen AJ, ... Melvin LS, Johnson MR (1987). "Relationships of Tricyclic and Nonclassical Bicyclic Cannabinoids". In Rapaka RS, Makriyannis A ... is a cannabinoid first discovered from early modifications to the structure of THC, in a search for the simplest compound that ... Lander N, Mechoulam R (August 1986). "Cannabimimetic activity (delta 1-THC cue) of cannabidiol monomethyl ether and two ...
Topliss, John (2012-12-02). Quantitative Structure-Activity Relationships of Drugs. Elsevier. p. 427. ISBN 9780323146876. Meyer ... 2-(1-methylpropyl)phenol takes up the nitronium ion to form the arenium ion, which has three resonance structures. Water can ... This compound had a superior contact and stomach activity on insects and mites. Dinoseb became commercially available in 1945 ... Saitoh, I., Miyoshi, H., Shimizu, R., and Iwamura, H. (1992). "Comparison of structure of quinone redox site in the ...
Koehbach J (2017). "Structure-Activity Relationships of Insect Defensins". Frontiers in Chemistry. 5: 45. Bibcode:2017FrCh....5 ... small molecule structures that mimic defensins in structure and activity. Similar molecules, such as brilacidin, are being ... They are host defense peptides, with members displaying either direct antimicrobial activity, immune signaling activities, or ... but are not necessarily required for antimicrobial activity. Theta defensins form a single beta-hairpin structure and represent ...
Analysis by quantitative structure-activity relationships. pp. 264-280. doi:10.1021/bk-1989-0413.ch018. ISBN 978-0-8412-1702-7 ... October 1974). "Structure-activity relationships in psychotomimetic phenylalkylamines". Journal of Medicinal Chemistry. 17 (10 ... "A structure-affinity study of the binding of 4-substituted analogues of 1-(2,5-dimethoxyphenyl)-2-aminopropane at 5-HT2 ...
... structure-activity-relationship study". Curr Med Chem. 16 (9): 2468-2474. doi:10.2174/092986709788682074. PMID 19601792. ...
Cannon JG (1983). "Structure-activity relationships of dopamine agonists". Annual Review of Pharmacology and Toxicology. 23: ... Markstein R, Seiler MP, Jaton A, Briner U (March 1992). "Structure activity relationship and therapeutic uses of dopaminergic ... When dealing with agonists it can be extremely complex to confirm relationships between structure and biological activity. ... Therefore, their activity depends both on their efficacy to activate receptors and their affinity to bind to receptors. Many ...
Glennon RA, Dukat M (2016). "Structure-Activity Relationships of Synthetic Cathinones". Current Topics in Behavioral ...
A-41988 Menabitan Razdan RK (2009). "Structure-Activity Relationships of Classical Cannabinoids". In Reggio PR (ed.). The ...
Singh SM, Gauthier S, Labrie F (2000). "Androgen receptor antagonists (antiandrogens): structure-activity relationships". Curr ... structure-activity relationships". Curr. Med. Chem. 7 (2): 211-47. doi:10.2174/0929867003375371. PMID 10637363. Migliari R, ... show no off-target hormonal activity such as progestogenic, glucocorticoid, or antimineralocorticoid activity, and lack ... Cimetidine (Tagamet): An over-the-counter histamine H2 receptor antagonist that also shows very weak activity as an AR ...
... structure-activity relationships". Current Medicinal Chemistry. 7 (2): 211-47. doi:10.2174/0929867003375371. PMID 10637363. ... and this action may also be involved in its activity as an antiandrogen. The activity of bicalutamide lies in the (R)-isomer, ... All doses from 30 mg and above showed intrinsic activity in terms of reductions in PSA, with doses of 50 mg and above giving ... Bicalutamide, as well as enzalutamide, have been found to act as inhibitors of P-glycoprotein efflux and ATPase activity. This ...
Copyright 2023 Structure-activity relationships for PI3K-AKT-mTOR inhibitors. All Rights Reserved. Chic Lite , Developed By ... DNA was visualized with DAPI (blue). Anti-HA and anti-GFP did not cross-react with trypanosome structures, validating the use ... Potential mechanisms for improved TGF activity include extreme concentration of latent TGF with the abnormally abundant ...
Pharmacognosy Reviews (Phcog Rev.). [ISSN: Print -0973-7847, Online - 0976-2787] [http://www.phcogrev.com], a publication of Phcog.Net, Bangalore, INDIA. It is published Semi-annual, serves the need of different scientists and others involved in medicinal plant research and development. Each issue covers different reviews on related topics of natural product drug discovery, Biotechnology, Marine Pharmacognosy and Medicinal Plants. Review articles that are of broad readership interest to users in industry, academia, and government. Phcog Rev. is an important and most cited review journal for medicinal Plant researchers -and its an Open Access Publication.. Abstracting and Indexing Information. The journal is registered with the following abstracting partners ...
Tags Aminoglycosides, SAR of aminogycosides, STRUCTURE-ACTIVITY RELATIONSHIPS: AMINOGLYCOSIDES Aminoglycosides. Aminoglycosides ... Structure-activity relationship of Aminoglycosides. July 24, 2021. April 7, 2021. by rajibray ... The activity is unaffected by cleavage of the 3-hydroxyl, 4-hydroxyl, or both groups. ... While acylation (for example, amikacin) and ethylation (for example, 1-N-ethylsisomycin) do not increase activity, they do help ...
Structure-function relationship of working memory activity with hippocampal and prefrontal cortex volumes. ... Dive into the research topics of Structure-function relationship of working memory activity with hippocampal and prefrontal ...
... structure-activity relationship and mechanistic studies. Files in This Item: CST.pdf. 867.07 kB. PDF. View/Open. ... Supported rhenium nanoparticle catalysts for acceptorless dehydrogenation of alcohols: structure-activity relationship and ... The activity of Re/Al2O3 increases with the fraction of metallic Re. The activity of metallic Re depends on the support oxides ...
... MAIORE, LAURA; ... providing sound quantitative structureactivity relationships and shedding a light on the role played by the global charge and ... providing sound quantitative structureactivity relationships and shedding a light on the role played by the global charge and ... The electronic structure of the complexes, and in particular the energy and composition of the Kohn−Sham LUMOs, can be related ...
Do you have assays that can be used or optimized for structure activity relationship (SAR) studies?. ... Molecular structure, function, and regulation of ion channels, transporters, and pumps; channelopathy; mitochondria and ... Neural interface technologies that record, modulate or stimulate neural activity; novel biomaterials for repair and neural ... Do you have a compound that shows promising activity in a disease model?. ...
Bisphenol analogues inhibit human and rat 17ß-hydroxysteroid dehydrogenase 1: 3D-quantitative structure-activity relationship ( ... quantitative structure-activity relationship (3D-QSAR) and mode of action. We observed some bisphenols with substituents were ... and hydrogen bond acceptor are key factors for the inhibition of steroid synthesis activity of 17ß-HSD1. ...
Chemical structure - biological activity relationship (authors transl)]. Planta Med 1976;29:179-189. View abstract. ... Eich, E., Pertz, H., Kaloga, M., Schulz, J., Fesen, M. R., Mazumder, A., and Pommier, Y. (-)-Arctigenin as a lead structure for ... Recio M, Rios J, and Villar A. Antimicrobial activity of selected plants employed in the Spanish Mediterranean area. Part II. ... Perez, C. and Anesini, C. In vitro antibacterial activity of Argentine folk medicinal plants against Salmonella typhi. J ...
Quantitative Structure-Activity Relationship. References. *Sriram, K.; Insel, P.A. G Protein-Coupled Receptors as Targets for ... of analogue compounds will provide data for ligand-based analysis to determine a quantitative structure-activity relationship ( ... Tautermann, C.S. GPCR structures in drug design, emerging opportunities with new structures. Bioorg. Med. Chem. Lett. 2014, 24 ... Despite the great progress in GPCR structure determination, no experimental structure of a csGPCR is currently available and 3D ...
Synthesis and Structure-Activity Relationship Studies of BACE-1 Inhibitors BACE inhibitor ...
Structure-Activity Relationship * Trans-Activators / chemistry * Trans-Activators / metabolism* * Transcription, Genetic / ...
Application of quantitative structure activity/selectivity relationships. J. Org. Chem. 76, 4337-4357 (2011). ... Catalyst and Solvent Structures; Collected Parameters; Data Curation; Model Development and Supplementary References. ...
Quantitative structure-activity relationships for the toxicity and bioconcentration factor of nitrobenzene derivatives towards ... ECOSAR] Ecological Structure Activity Relationships [Internet]. 2004. Version 0.99h. Washington (DC): US Environmental ... Mutagenicity in Salmonella typhimurium and structure-activity relationships of wastewater components emanating from the ... To augment available experimental data on the degradation of 2-nitrotoluene, a quantitative structure-activity relationship ( ...
Quantitative Structure-Activity Relationship Models. 3.5.7.. Intellegens. 3.5.8.. PEACCEL. 3.5.9.. ProteinQure. ... Structure-based virtual screening identifies molecules (ligands) that are predicted to bind to a biological structure (target ... While structure-based virtual screening is enabled by ready availability of structural data on which to apply AI algorithms, ... Structure-based virtual screening is the leading form of AI in drug discovery being funded today. Source: IDTechEx Research ...
... structure-activity relationship; murine local lymph node assay; contact allergen ... as well as chemical structural-allergenic activity relationships. The 1-bromoalkanes have been used in such a manner as they ... Enhanced 1-bromoalkane LLNA responses were observed using the THF-BuOH vehicle but with the greatest activity still observed ... and solvent considerations in evaluating the influence of carbon chain length on the skin sensitization activity of 1- ...
QSAR (Quantitative Structure Activity Relationship) Modeling/Analysis. *. Products/Services. *. Animal Services. *. Antibody. ...
Evaluation of the Structure-Activity Relationship of Hemoproteins through Physicochemical Studies: Hemoglobins as a Prototype ... Chapter 14 Evaluation of the Structure-Activity Relationship ... By Leonardo M. Moreira, Juliana P. Lyon, Vanessa J. S... ... Deng XD, Wang F, Chen Z. A novel electrochemical sensor based on nano-structured film electrode for monitoring nitric oxide in ... The amount of formazan in the MTT assay reflects the total mitochondrial enzymatic activity of live cells. Cells (1 × 104 cells ...
Structure-activity Relationships of MDMA-like Substances (1989). *Phenethylamine Hallucinogens (1978). *Index of Articles by ...
We also explain the structure-activity relationship of several recently reported inhibitors. The native enzyme crystals were of ... 3D View: Structure , 1D-3D View , Electron Density , Validation Report , Ligand Interaction ... 3D View: Structure , 1D-3D View , Electron Density , Validation Report , Ligand Interaction ... In this article, we describe for the first time the high-resolution crystal structure of a phenylalanine tRNA synthetase from ...
A keto group in position 1 is essential for biological activity and so are both rings of the indane skeleton. However, there is ... A keto group in position 1 is essential for biological activity and so are both rings of the indane skeleton. However, there is ... Synthesis, single-sensillum recordings, and structure-activity relationships. J. Chem. Ecol. 17, 103-122. doi: 10.1007/ ... Synthesis, single-sensillum recordings, and structure-activity relationships. J. Chem. Ecol. 18, 637-657. doi: 10.1007/ ...
Le Goffic F. Structure activity relationships in lincosamide and streptogramin antibiotics. J Antimicrob Chemother. 1985;16 ... In vitro activity of the new fluoroketolide solithromycin (CEM-101) against macrolide-resistant and -susceptible Mycoplasma ... Patients reporting posttreatment sex with an untreated partner (where the relationship preceded treatment) were excluded ... These data highlight the urgent need for further work to determine the activity of new and existing antimicrobial drugs, and ...
2008) Trifluoromethylpyrimidine-based inhibitors of proline-rich tyrosine kinase 2 (PYK2): structure-activity relationships and ... for structure-activity relationship (SAR) analyses, but also gain an appreciation for biochemical screening and drug metabolism ... coupled with quantitative nuclear magnetic resonance spectroscopy to identify new structure-activity relationship vectors at ... the chemical matter and/or initial medicinal chemistry publications detailing pharmacology structure-activity relationships. ...
Quantitative Structure Activity Relationships for Predicting the Bioaccumulation of POPs in Terrestrial Food-Webs. QSAR Comb. ... A Thermodynamic Analysis of Quantitative Structure Activity Relationships for Hydrophobic Organic Chemicals. Science of the ... Application of the Activity Approach. In "Defining the role of chemical activity in environmental risk assessment within the ... A Chemical Activity Approach to Exposure and Risk Assessment of Chemicals. Environ. Toxicol. Chem. 37(5): 1235-1251. ...
What are the relationships between fine-scale magnetic activity and overlying coronal structures? How do the structure and ... "We want to understand the dynamics and internal structure of magnetic flux tubes down between the granules that we can see now ... It would also see events as brief as 1 to 2 seconds since magnetic structures can rearrange themselves almost that fast. The ... "We also want to understand the changes in magnetic energy, structure, and helicity in active region magnetic fields. ...
  • The electronic structure of the complexes, and in particular the energy and composition of the Kohn−Sham LUMOs, can be related to the antiproliferative properties against the A2780 ovarian carcinoma cell line, providing sound quantitative structure−activity relationships and shedding a light on the role played by the global charge and nature of ancillary ligands in the effectiveness of Au-based antitumor drugs. (unica.it)
  • Part of my work is determining how well that process, called Quantitative Structure-Activity Relationships (QSARs), works and if it can be used to supply toxicity data when animal or human data is not available for a chemical," said Jona. (cdc.gov)
  • We also explain the structure-activity relationship of several recently reported inhibitors. (rcsb.org)
  • Likewise, graduate students who receive their training in medicinal chemistry not only learn the art of organic synthesis as applied to rational design and synthesis of enzyme substrates and inhibitors (or receptor agonists and antagonists) for structure-activity relationship (SAR) analyses, but also gain an appreciation for biochemical screening and drug metabolism through their graduate coursework and potentially hands-on experience in the laboratory. (aspetjournals.org)
  • Ahmadimoghaddam D, Sadeghian R, Ranjbar A, Izadidastenaei Z, Mohammadi S. Antinociceptive activity of Cnicus benedictus L. leaf extract: a mechanistic evaluation. (medlineplus.gov)
  • Graduate research activities involving mechanistic studies on xenobiotic toxicity invariably expose students to the field of drug metabolism, particularly in cases where xenobiotics are enzymatically bioactivated to electrophilic reactive metabolites that can covalently adduct to proteins and DNA and cause toxicity. (aspetjournals.org)
  • Structure-based virtual screening identifies molecules (ligands) that are predicted to bind to a biological structure (target). (idtechex.com)
  • While structure-based virtual screening is enabled by ready availability of structural data on which to apply AI algorithms, the complexity of biological systems means that structure and fit of compounds do not indicate a compound's safety and efficacy as a drug. (idtechex.com)
  • A keto group in position 1 is essential for biological activity and so are both rings of the indane skeleton. (frontiersin.org)
  • Conlon, JM 2001, ' Evolution of the insulin molecule: Insights into structure-activity and phylogenetic relationships ', Peptides , vol. 22, no. 7, pp. 1183-1193. (uaeu.ac.ae)
  • Recio M, Rios J, and Villar A. Antimicrobial activity of selected plants employed in the Spanish Mediterranean area. (medlineplus.gov)
  • Azithromycin is frequently used alone or in combination with other antimicrobial drugs to treat these syndromes because of its activity against Chlamydia trachomatis and its long tissue half-life, enabling single-dose administration. (cdc.gov)
  • Structure-activity relationship, molecular docking, and molecular dynamic studies of diterpenes from marine natural products with anti-HIV activity. (bvsalud.org)
  • Herein, structure-activity relationship , molecular docking , and molecular dynamic studies were performed to direct the studies of ten marine natural products with anti- HIV activity. (bvsalud.org)
  • In contrast, amino acid residues that were also considered to be important in receptor binding based upon the crystal structure of insulin (GluA4, GlnA5, AsnA21, TyrB16, TyrB26) have been much less well conserved and are probably not components of the receptor-binding domain. (uaeu.ac.ae)
  • While acylation (for example, amikacin) and ethylation (for example, 1-N-ethylsisomycin) do not increase activity, they do help to maintain antibacterial potency. (pharmacygyan.com)
  • 1999. Transactivation activity of human, zebrafish, and rainbow trout aryl hydrocarbon receptors expressed in COS-7 cells: Greater insight into species differences in toxic potency of polychlorinated dibenzo- p -dioxin, dibenzofuran, and biphenyl congeners. (cdc.gov)
  • The LLNA has also been used in research studies to evaluate contact allergen potency, as well as chemical structural-allergenic activity relationships. (cdc.gov)
  • The activity of Re/Al2O3 increases with the fraction of metallic Re. (hokudai.ac.jp)
  • Structure-based virtual screening is the leading form of AI in drug discovery being funded today. (idtechex.com)
  • In this article, we describe for the first time the high-resolution crystal structure of a phenylalanine tRNA synthetase from the pathogenic bacterium Staphylococcus haemolyticus. (rcsb.org)
  • Specific applications such as structure-based virtual screening are receiving significant attention, but it is not yet fully clear which aspect of AI in drug discovery will have the most impact in the future. (idtechex.com)
  • How do the structure and evolution of magnetic fields connect with convection below surface? (nasa.gov)
  • The provision of appropriate medical products of assured quality, in adequate quantities and at reasonable prices, is therefore a concern of global and national policy-makers and agencies implementing health activities and programmes. (who.int)
  • We also want to understand the changes in magnetic energy, structure, and helicity in active region magnetic fields. (nasa.gov)
  • Physical-chemical and solvent considerations in evaluating the influence of carbon chain length on the skin sensitization activity of 1-bromoalkanes. (cdc.gov)
  • In this report, IDTechEx have focused on the areas of virtual screening and de novo drug discovery as two aspects of drug discovery in which significant activity is occurring. (idtechex.com)
  • Medium-to-large size pharmaceutical companies can be loosely defined as organizations involved in drug discovery and early- to late-stage clinical development and have significant clinical, manufacturing, marketing, and commercial activities with a sizable workforce. (aspetjournals.org)
  • All OPERA models were built using curated data sets split into training and test sets and molecular descriptors developed from standardized QSAR-ready chemical structures. (nih.gov)
  • To achieve that, we constructed a novel approach by incorporating the drug's Mode of Action (MOA) into Quantitative Structure-Activity Relationship (QSAR) modeling. (nih.gov)
  • Then, a quantitative structure-activity relationship (QSAR) analysis was performed using Bayesian regularized artificial neural networks to model the relationships between in silico molecular descriptors and the observed antiproliferative activity of molecules across the tested cell lines. (rsc.org)
  • A statistically valid QSAR model was obtained (internal validation Q 2 = 0.663, RMSE CV = 0.071, 10-fold cross-validation procedure, and external validation R pred 2 = 0.740, RMSE = 0.077), which allowed the analysis of the involved relationships between molecular descriptors and the reliable prediction of the antiproliferative activity for hypothetical related compounds in the studied cell lines. (rsc.org)
  • 3D quantitative structure activity relationships with CoRSA. (edpsciences.org)
  • Thus, the aim of this study was to investigate the in vitro and in vivo structure-activity relationship (SAR) of six novel synthetic cathinones currently popular as recreational drugs, pentedrone, pentylone, N-ethyl-pentedrone (NEPD), N-ethyl-pentylone (NEP), 4-methyl-pentedrone (4-MPD), and 4-methyl-ethylaminopentedrone (4-MeAP), which structurally differ in the absence or presence of different aromatic substituents and in their amino terminal group. (iqs.edu)
  • Newly syntethized thymol derivatives: relationship between structure and biological activity in colorectal in vitro model. (sav.sk)
  • The existing methods for predicting long-term chemical toxicity-for example, analysis of structure-activity relationships (SAP,) and other correlational techniques, in vitro and in vivo short-term tests (STTs), and longer-term animal bioassays-all have valid, if different, uses at present and promise to become increasingly effective in the future, given appropriate research for their further development, validation, and integration. (nationalacademies.org)
  • Thus, a series of molecules was synthesized through the Biginelli reaction and their in vitro antiproliferative activity was evaluated in different human cell lines. (rsc.org)
  • Cytotoxic activities of the ligands and nickel(II) complexes were determined using the MTT assay in vitro against MDCK cells, and then all the compounds were tested on influenza virus replication by plaque assays. (tubitak.gov.tr)
  • For consistency and transparency, OPERA also provides a tool for standardizing chemical structures, an estimate of prediction accuracy, an assessment of applicability domain, and incorporation of experimental values when available. (nih.gov)
  • Confidence in the prediction depends on a number of factors, and the most important factors may be how closely a test chemical's structure matches the chemicals that were used to create the model and the extent and accuracy of the toxicology information available for those chemicals. (nih.gov)
  • A quantitative prediction of the biological, ecotoxicological or pharmaceutical activity of a molecule. (nih.gov)
  • Benzophenone-1 and -2 UV-filters potently inhibit human, rat, and mouse gonadal 3ß-hydroxysteroid dehydrogenases: Structure-activity relationship and in silico docking analysis. (bvsalud.org)
  • Training sets of chemicals with known chemical structure are used to develop a computational model for a specific toxicity endpoint. (nih.gov)
  • Sequence-structure-function modeling for the 3D genome / Katherine S. Pollard. (nih.gov)
  • The riot-control agent 2-chlorobenzylidenemalononitrile (CS) and its ortho-and parasubstituted benzylidenemalononitrile (BMN) analogues were synthesised and characterised by spectroscopic techniques (IR, NMR, and mass spectrometry) and microanalysis, and their structure-biological activity relationship studies were carried out to know the factors responsible for sensory irritation. (drdo.gov.in)
  • Structure-activity relationships of human AKR-type oxidoreductases involved in bile acid synthesis: AKR1D1 and AKR1C4. (ox.ac.uk)
  • It is based upon structure and activity information gathered from a series of similar compounds. (nih.gov)
  • Interestingly, among the compounds prepared, the molecules containing chloro atoms in their structure demonstrated a relevant potency and a selective antiproliferative activity against a novel hepatic cancer cell line (HepaRG) without exhibiting noticeable cytotoxicity in normal dermal cells (NHDF). (rsc.org)
  • SAR analysis uses chemical structure and the physical and chemical properties of a substance to predict how it may affect a particular biological activity of interest, which in this case is toxicological activity. (nih.gov)
  • 12] X. Li, J. Li*, Y. Peng, X. Li, K. Li, J. Hao, Comparison of the Structures and Mechanism of Arsenic Deactivation of CeO2-MoO3 and CeO2-WO3 SCR Catalysts, J. Phys. (tsinghua.edu.cn)
  • However, recent studies suggested that structure-function relationships provided by analysis of iNKT cell recognition of Œ±-GalCer analogs are not necessarily applicable to other glycolipid antigens. (nih.gov)
  • WV Spill: Structure-Activity Relationship Analysis. (nih.gov)
  • This approach is broadly termed structure- activity relationship (SAR) analysis. (nih.gov)
  • Ahmadimoghaddam D, Sadeghian R, Ranjbar A, Izadidastenaei Z, Mohammadi S. Antinociceptive activity of Cnicus benedictus L. leaf extract: a mechanistic evaluation. (medlineplus.gov)
  • Evaluation of the structure-activity relationship between allergenicity and spatial conformation of ovalbumin treated by pulsed electric field [med. (emf-portal.org)
  • A robust structure-activity relationship (SAR) model for esters that cause skin irritation in humans. (cdc.gov)
  • The resulting model is then used to predict the activity of a test chemical based on its structural features. (nih.gov)
  • A structure-activity relationship (SAR) model has been developed to discriminate skin irritant from nonirritant esters. (cdc.gov)
  • Studies of Œ±-galactosylceramide (Œ±-GalCer) analogs, prototype iNKT cell antigens, have shown that differences in the structures of glycolipid antigens can significantly alter the activities of iNKT cells. (nih.gov)
  • This study investigates the structure-function relationships of a self-glycolipid antigen, sulfatide, for the activation of human iNKT cells. (nih.gov)
  • This study explored the effect of 12 BPs on human , rat , and mouse 3ß-HSD isoforms , and analysed the structure-activity relationship (SAR) and underlying mechanisms. (bvsalud.org)
  • Structure determination of human AKR1C4 and homology modelling of AKR1D1 followed by docking experiments were used to explore active site geometries. (ox.ac.uk)
  • Towards that goal, Dr. Pollard and her colleagues discovered that the organization of gene regulatory domains within this structure and the specific sequences that sit at boundaries between domains are under strong negative selection in the human population and over primate evolution. (nih.gov)
  • however, such findings need to be confirmed experimentally to understand the dose- response relationships for the effect of interest. (nih.gov)
  • 2,3,7,8-Tetrachlorodibenzo- p -dioxin as an antiestrogen: Effect on rat uterine peroxidase activity. (cdc.gov)
  • The Action Plan is an ambitious and optimistic document that provides a structure and focus for research on liver and biliary diseases, which together rank among the top 10 causes of death in the United States. (nih.gov)
  • This vocabulary was reorganized to group the various components of a cell together under Cell Structures (A11.284) and add 27 new cell structure terms. (nih.gov)
  • Despite growing appreciation for the importance of 3D genome folding in various aspects of cell biology, there is a lack of models for relating mutations in genome sequences to changes in genome structure and function. (nih.gov)
  • Eight new sulfatide analogs with structures similar to 7DW8-5, a glycolipid 100-fold more potent in stimulating iNKT cells than Œ±-GalCer, have been synthesized. (nih.gov)
  • Here, we present the structure-based drug design strategy that led to the discovery of this fluoro-phenyl derivative with antibacterial properties. (nih.gov)
  • Joint bleeds develop as physical activity increases. (medscape.com)
  • In fact, the illicit drug market is continually evolving by constantly adding small modifications to the common chemical structure of synthetic cathinones. (iqs.edu)
  • The plaque assays indicated that one ONS (1) and two ONN (3c and 3d) chelate structures have considerable antiviral effects on influenza A viruses at lower concentrations than the GI$_{50}$ values for MDCK cells. (tubitak.gov.tr)
  • To achieve these goals and to mobilize needed resources, a national strategy for fostering and coordinating such activities in the public and private sectors is needed. (nationalacademies.org)