Quantitative Structure-Activity Relationship: 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.Structure-Activity Relationship: 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.Molecular Structure: 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.Mescaline: 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.Salvia officinalis: A plant species of the Salvia genus known as a spice and medicinal plant.Drug Design: 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, Molecular: Models used experimentally or theoretically to study molecular shape, electronic properties, or interactions; includes analogous molecules, computer-generated graphics, and mechanical structures.Molecular Conformation: The characteristic three-dimensional shape of a molecule.Models, Chemical: Theoretical representations that simulate the behavior or activity of chemical processes or phenomena; includes the use of mathematical equations, computers, and other electronic equipment.Binding Sites: The parts of a macromolecule that directly participate in its specific combination with another molecule.Kinetics: The rate dynamics in chemical or physical systems.Ligands: 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)Amino Acid Sequence: 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.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).Magnetic Resonance Spectroscopy: 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).Molecular Sequence Data: 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.Protein Binding: 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.Cobra Cardiotoxin Proteins: 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.Chalcones: Compounds based on CHALCONE. They are important intermediates in the formation of FLAVONOIDS.Stereoisomerism: 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)Catalysis: The facilitation of a chemical reaction by material (catalyst) that is not consumed by the reaction.Furans: Compounds with a 5-membered ring of four carbons and an oxygen. They are aromatic heterocycles. The reduced form is tetrahydrofuran.Small Molecule Libraries: 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.Substrate Specificity: A characteristic feature of enzyme activity in relation to the kind of substrate on which the enzyme or catalytic molecule reacts.Dose-Response Relationship, Drug: The relationship between the dose of an administered drug and the response of the organism to the drug.Physicochemical Phenomena: The physical phenomena describing the structure and properties of atoms and molecules, and their reaction and interaction processes.Echocardiography: Ultrasonic recording of the size, motion, and composition of the heart and surrounding tissues. The standard approach is transthoracic.Drug Discovery: The process of finding chemicals for potential therapeutic use.Chemistry, Physical: The study of CHEMICAL PHENOMENA and processes in terms of the underlying PHYSICAL PHENOMENA and processes.Drug Evaluation, Preclinical: Preclinical testing of drugs in experimental animals or in vitro for their biological and toxic effects and potential clinical applications.Inhibitory Concentration 50: 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.Free Radical Scavengers: 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.Binding, Competitive: 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.Anti-Bacterial Agents: Substances that reduce the growth or reproduction of BACTERIA.Microbial Sensitivity Tests: Any tests that demonstrate the relative efficacy of different chemotherapeutic agents against specific microorganisms (i.e., bacteria, fungi, viruses).Meta-Analysis

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)

*Structure-activity relationship

The structure-activity relationship (SAR) is the relationship between the chemical or 3D structure of a molecule and its ... Combinatorial chemistry Congener Conformation activity relationship Quantitative structure-activity relationship Sims, Gerald; ... 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 ...

*Quantitative structure-activity relationship

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 ...

*N,N-Dimethyldopamine

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- ...

*Hordenine

Structure-activity relationships. I. Sympathomimetic and related amines." J. Med. Chem. 9 273-280. C. J. Barwell et al. (1989 ... Ernst Späth subsequently showed that these alkaloids were identical and proposed the correct molecular structure for this ...

*Discovery and development of dipeptidyl peptidase-4 inhibitors

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. It ... 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- ...

*5-MeO-DET

P.K. Gessner; D.D. Godse; A.H. Krull; J.M. McMullan (March 1968). "Structure-activity relationships among 5-methoxy-N:N- ... Quantitative Structure-Activity Relationships. 18 (6): 548-560. doi:10.1002/(SICI)1521-3838(199912)18:6. 3.0.CO;2-B. Michael B ...

*Partition coefficient

"Atomic Physicochemical Parameters for Three-Dimensional Structure-Directed Quantitative Structure-Activity Relationships I. ... Quantitative Structure-Activity Relationships. 7 (3): 133-144. doi:10.1002/qsar.19880070304. Andrés A, Rosés M, Ràfols C, Bosch ... "Use of distribution coefficients in quantitative structure-activity relationships". (primary). Journal of Medicinal Chemistry. ... The IUPAC further recommends "partition ratio" for cases where transfer activity coefficients can be determined, and " ...

*Sufentanil

... structure-activity-relationship study". Curr Med Chem. 16 (9): 2468-2474. PMID 19601792. Niemegeers CJ, Schellekens KH, Van ...

*Etoxadrol

Synthesis and structure activity relationships". Journal of Medicinal Chemistry. 35 (8): 1323-1329. doi:10.1021/jm00086a001. ... Sax, M.; Wunsch, B. (2006). "Relationships Between the Structure of Dexoxadrol and Etoxadrol Analogues and their NMDA Receptor ... Aepkers, M.; Wünsch, B. (2005). "Structure-affinity relationship studies of non-competitive NMDA receptor antagonists derived ... Because of its lipophilic structure, etoxadrol can be absorbed by fat tissues and organs (e.g. the liver). Etoxadrol also acts ...

*Macrolide

ISBN 0-12-526451-8. Structure Activity Relationships "Antibacterial Agents; Structure Activity Relationships", André Bryskier ... 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. US FDA-approved : Azithromycin - ... Schultz, M. J. (2004). "Macrolide activities beyond their antimicrobial effects: macrolides in diffuse panbronchiolitis and ...

*Chlorotrianisene

198-. ISBN 978-0-471-89979-2. Jordan VC, Mittal S, Gosden B, Koch R, Lieberman ME (1985). "Structure-activity relationships of ... Structures and Bibliographies. Springer. pp. 263-. ISBN 978-1-4757-2085-3. Index Nominum 2000: International Drug Directory. ...

*Discovery and development of TRPV1 antagonists

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 ...

*LPAR2

Structure-activity relationship of cloned LPA receptors". FEBS Lett. 478 (1-2): 159-65. doi:10.1016/S0014-5793(00)01827-5. PMID ...

*Dinoseb

Dinoterb Topliss, John (2012-12-02). Quantitative Structure-Activity Relationships of Drugs. Elsevier. p. 427. ISBN ... 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 ...

*Quinolone antibiotic

... entry page for Fluoroquinolones Structure Activity Relationships "Antibacterial Agents; Structure Activity Relationships," ... High activity against the eukaryotic type II enzyme is exhibited by drugs containing aromatic substituents at their C-7 ... The addition of the C6 fluorine atom has since been demonstrated not to be required for the antibacterial activity of this ... A quinolone antibiotic is any member of a large group of broad-spectrum bactericides that share a bicyclic core structure ...

*2,5-Dimethoxy-4-isopropylamphetamine

Analysis by quantitative structure-activity relationships". ACS Symposium Series. 413: 264-280. doi:10.1021/bk-1989-0413.ch018 ... "Structure-activity relations in psychotomimetic phenylalkylamines". Journal of Medicinal Chemistry. 17 (10): 1100-1111. doi: ... "A structure-affinity study of the binding of 4-substituted analogs of 1-(2,5-dimethoxyphenyl)-2-aminopropane at 5-HT2 serotonin ...

*Fenobam

... 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 ...

*Mechanism of anoxic depolarization in the brain

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). ...

*Polymyxin

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 ...

*Yuehchukene

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 ...

*List of benzodiazepines

Quantitative Structure-Activity Relationships, January 1998; 17(01): 14-19. Thakur A, Thakur M, Khadikar P (Nov 2003). " ... ISSN 1723-8617 Blair T, Webb GA (Sep 1977). "Electronic factors in the structure-activity relationship of some 1,4- ... 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 ...

*Neuroeffector junction

June 2013). "Structure activity relationship of synaptic and junctional neurotransmission". Auton Neurosci. 176: 11-31. doi: ... 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 ...

*Nonsteroidal antiandrogen

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 ...

*Pharmacology of bicalutamide

... 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, ... Bicalutamide, as well as enzalutamide, have been found to act as inhibitors of P-glycoprotein efflux and ATPase activity. This ... This is largely a consequence of their antigonadotropic activity. Antigonadotropic agents like high-dose CPA, high-dose ...

*Methyl-MMDA-2

ISBN 0-9630096-0-5. Nichols DE, Oberlender R (1989). "Structure-activity relationships of MDMA-like substances". NIDA Research ... This reduction in hallucinogenic activity relative to MMDA-2 parallels that of MDA and MDMA, indicating that with ...

*Classical Anatolia

The remaining members of the dynasty, which eventually petered out in 1 BC, had an uneasy relationship with both Rome to the ... Put together these various Pauline sources suggest considerable missionary activity by Paul and Barnabas throughout Anatolia, ... Another innovation was the establishment of Dioceses, an intermediate administrative structure that combined together several ... where the people urged Agrippa to expel Jews because they were not active in their religious activities. The Romans provided ...
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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 ...
A new series of amino/nitro-substituted 3-arylcoumarins were synthesized and their antibacterial activity against clinical isolates of Staphylococcus aureus (Gram-positive) and Escherichia coli (Gram-negative) was evaluated. Some of these molecules exhibited antibacterial activity against S. aureus comparable to the standards used (oxolinic acid and ampicillin). The preliminary structure-activity relationship (SAR) study showed that the antibacterial activity against S. aureus depends on the position of the 3-arylcoumarin substitution pattern. With the aim of finding the structural features for the antibacterial activity and selectivity, in the present manuscript different positions of nitro, methyl, methoxy, amino and bromo substituents on the 3-arylcoumarin scaffold were reported.
Close The Infona portal uses cookies, i.e. strings of text saved by a browser on the users device. The portal can access those files and use them to remember the users data, such as their chosen settings (screen view, interface language, etc.), or their login data. By using the Infona portal the user accepts automatic saving and using this information for portal operation purposes. More information on the subject can be found in the Privacy Policy and Terms of Service. By closing this window the user confirms that they have read the information on cookie usage, and they accept the privacy policy and the way cookies are used by the portal. You can change the cookie settings in your browser. ...
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 ...
Effect of chain length on the formation and stability of synthetic alpha-helical coiled coils.: A series of polypeptides containing 9, 12, 16, 19, 23, 26, 30, 3
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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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 ...
9780130090560 Our cheapest price for Options, Futures, and Other Derivatives with Derivagem is $0.01. Free shipping on all orders over $35.00.
BioAssay record AID 2505 submitted by Burnham Center for Chemical Genomics: SAR analysis of GM-Tri-DAP induced IL-8 secretion in MCF-7/NOD1 cells - Set 2.
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 ...
Although the presence of type I beta turn has been shown to be very important for its inhibitory activity, compstatin might undergo structural reorientation upon binding with complement proteins. This kind of conformational changes upon binding has been observed in other cases. We have performed 1 ns MD simulation of an ensemble of 23 structures of compstatin using Generalized Born implicit solvation and found that about 40% structures retained their original type I beta turn while four new families of secondary structures appear. This contains even some alpha-helix and 3-10-helix conformations. This study has aided to gain insight into the conformational space sampled by compstatin and have provided a measure of conformational interconversion. The calculated conformers will be useful as structural and possibly dynamic templates for optimization in the design of compstatin using structure-activity relations (SAR) or dynamic-activity relations (DAR) which can result in higher inhibitory 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 ...
RNA is a drug target involved in diverse cellular functions and viral processes. Molecules that inhibit the HIV TAR RNA-Tat protein interaction may attenuate Tat/TAR-dependent protein expression and potentially serve as anti-HIV therapeutics. By incorporating positively charged residues with mixed side chain
Inflammation and oxidative stress are associated with cancer, atherosclerosis, and other chronic diseases. Dietary flavonoids have been reported to possess antiinflammatory and antioxidant properties, but their mechanisms of action and structure-activity relations have not been fully investigated. We hypothesized that differences in antioxidant activity between the structurally similar flavones, l
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.
Associate with in plain words with the adolescent and describe the reasoning as a replacement for divers aspects of the robustness history. In pattern to clarify tests in compensation odd scheduling algorithms, it should be straight- up to swap them. Use unerect pills and newer purchase ceftin 250 mg overnight delivery bacteria levels in lake erie. In the lack of concurrent lower respiratory complaint, the hint sounds should be clear cranny of all lung fields. In the end the association of an readily obtainable three-dimensional building or a miniature ideal is profitable throughout cure-all target pick, as it opens possibilities after the development of structure-activity relationship studies (SARs) as a service to come optimization and structure-guided tranquillizer design. 1 zillion citizenry in the U order aciphex 10 mg amex gastritis diet хентай. In the firstly of these references, it was reported that subjects were presented with a immediate serial visual offering of sets of stimuli, ...
4,5-Disubstituted 6-cyclopropyl-6,9-dihydro-9-oxo-1H-imidazo (30-32) and triazolo[4,5-f]quinoline-8-carboxylic acids (33-35) were synthesized starting from 5,6-diaminoquinolones 25. The imidazoquinolones 30-32 were equal or superior to the correspond
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 ...
VPX Shotgun 5X uses a superior synergistic blend of effective compounds combined with a cutting-edge delivery system that promotes mind blowing, skin bursting effects, while additionally supporting recovery and protein synthesis.
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 ...
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Structure-Based and Multiple Potential Three-Dimensional Quantitative Structure-Activity Relationship (SB-MP-3D-QSAR) for Inhibitor Design
tang, M. and Zhou, L. and Zuo, Z. and Mancera, R. and Song, H. and Tang, X. and Ma, X. 2009. Docking study and three-dimensional quantitative structure-activity relationship (3D-QSAR) analyses of transforming growth factor-ß type I receptor kinase inhibitors. QSAR & Combinatorial Science. 28 (11-12): pp. 1300-1308 ...
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.
α-Conotoxins are peptide neurotoxins that selectively inhibit various subtypes of nicotinic acetylcholine receptors. They are important research tools for studying numerous pharmacological disorders, with profound potential for developing drug leads for treating pain, tobacco addiction, and other conditions. They are characterized by the presence of two disulfide bonds connected in a globular arrangement, which stabilizes a bioactive helical conformation. Despite extensive structure-activity relationship studies that have produced α-conotoxin analogs with increased potency and selectivity towards specific nicotinic acetylcholine receptor subtypes, the efficient production of diversity-oriented α-conotoxin combinatorial libraries has been limited by inefficient folding and purification procedures. We have investigated the optimized conditions for the reliable folding of α-conotoxins using simplified oxidation procedures for use in the accelerated production of synthetic combinatorial ...
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 ...
Complementary two-dimensional (2D) and three-dimensional (3D) Quantitative Structure-Activity Relationship (QSAR) techniques were used to derive a preliminary
TY - JOUR. T1 - Effect of valine 106 on structure-function relation of cytosolic human thymidine kinase - Kinetic properties and oligomerization pattern of nine substitution mutants of V106. AU - Frederiksen,Hanne. AU - Berenstein,Dvora. AU - Munch-Petersen,Birgitte. PY - 2004. Y1 - 2004. N2 - Information on the regulation and structure-function relation of enzymes involved in DNA precursor synthesis is pivotal, as defects in several of these enzymes have been found to cause depletion or deletion of mitochondrial DNA resulting in severe diseases. Here, the effect of amino acid 106 on the enzymatic properties of the cell-cycle-regulated human cytosolic thymidine kinase 1 (TK1) is investigated. On the basis of the previously observed profound differences between recombinant TK1 with Val106 (V106WT) and Met106 (V106M) in catalytic activity and oligomerization pattern, we designed and characterized nine mutants of amino acid 106 differing in size, conformation and polarity. According to their ...
Looking for online definition of methoxyl in the Medical Dictionary? methoxyl explanation free. What is methoxyl? Meaning of methoxyl medical term. What does methoxyl mean?
A short historic overview of the development of quantitative structure activity relationships (QSARs) is presented. Applications of QSARs to problems in environmental toxicology and hazard assessment are reviewed. A number of research needs related to QSAR are identified including: (1) research to quantify the effects of metabolism on a bioconcentration QSAR model, (2) research to determine the upper boundaries of linearity for the bioconcentration QSAR for hydrophobic chemicals, (3) research to refine the understanding of the predictive limitations of the QSAR for acute toxicity of simple nonelectrolytes to aquatic organisms, (4) research to identify additional classes of non-electrolytes that exhibit increased toxicity caused by more specific mechanisms of binding to biological receptors, and (5) research involving investigations of fundamental mechanisms of toxicity. ...
Close The Infona portal uses cookies, i.e. strings of text saved by a browser on the users device. The portal can access those files and use them to remember the users data, such as their chosen settings (screen view, interface language, etc.), or their login data. By using the Infona portal the user accepts automatic saving and using this information for portal operation purposes. More information on the subject can be found in the Privacy Policy and Terms of Service. By closing this window the user confirms that they have read the information on cookie usage, and they accept the privacy policy and the way cookies are used by the portal. You can change the cookie settings in your browser. ...
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 ...
To develop a predictive instrument for the assessment of environmental risks of chemical substances based on their structure-activity relationships
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 ...
Orexin receptors are involved in many processes including energy homeostasis, wake/sleep cycle, metabolism, and reward. Development of potent and selective ligands is an essential step for defining the mechanism(s) underlying such critical processes. 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. Truncation studies have led to OXA (17-33) as the shortest active peptide known to date with a 23 fold selectivity for OX1 over OX2.
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.
Two and Three-Dimensional Quantitative Structure-Activity Relationship Analysis on A Series of Anthelmintics. Prafulla. B. Choudhari, Kundan. B. Ingale, Neela M. Bhatia, Manish. S. Bhatia, Deepak. B. Sangale and Ramesh. L Sawant. [PDF]. ...
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 ...
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
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 ...
QSAR). A statistical algorithm that quantitatively defines the relationship between the chemical structure of a drug and its effect on an organism. QSAR studies are often used to predict the activity or toxicity of new drugs. Similar methods can be used to predict the metabolism of new drugs (quantitative structure-metabolism relationships). ...
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 ...
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 ...
in Bioorganic & Medicinal Chemistry (2011), 19(4), 1550-61. Indoleamine 2,3-dioxygenase (IDO) is a heme dioxygenase which has been shown to be involved in the pathological immune escape of diseases such as cancer. The synthesis and structure-activity relationships ... [more ▼]. Indoleamine 2,3-dioxygenase (IDO) is a heme dioxygenase which has been shown to be involved in the pathological immune escape of diseases such as cancer. The synthesis and structure-activity relationships (SAR) of a novel series of IDO inhibitors based on the indol-2-yl ethanone scaffold is described. In vitro and in vivo biological activities have been evaluated, leading to compounds with IC(50) values in the micromolar range in both tests. Introduction of small substituents in the 5- and 6-positions of the indole ring, indole N-methylation and variations of the aromatic side chain are all well tolerated. An iron coordinating group on the linker is a prerequisite for biological activity, thus corroborating the virtual ...
The conformationally restricted CHO-L-Met-Xxx-L-Phe-OY (where Xxx = Aib, Ac3c, Ac5c, Ac6c, and Ac7c; Y = H, Me) tripeptides, analogs of the chemoattractant CHO-L-Met-L-Leu-L-Phe-OH, have been synthesized in solution by classical methods and fully cha
Bacteria produce several polysaccharides that are essential to their structural integrity, including peptidoglycan and lipopolysaccharide. As the enzymes and intermediates involved in their biosynthesis are unique to bacteria, they are excellent antibiotic targets. In particular, the mechanism by which glycolipids are transported across cell membranes (by flippases) is poorly understood. Our lab uses the tools of organic synthesis to prepare glycolipid substrates for probing the mechanism of action of these enzymes, as well as using structure-activity relationship studies to guide inhibitor design, with the goal of developing new antibiotic candidates. ...
Previously, a novel series of 1H-4-substituted imidazole compounds were described as potent and selective histamine (HA) H3 receptor ligands (Yates et al., 1999). The present studies extend the structure-activity relationships for optimal HA H3 receptor affinity and central nervous system penetration by incorporation of a conformationally restricted cyclopropane nucleus. Moreover, the current studies extend our understanding of ligand-receptor interactions at the HA H3 receptor with the development of high affinity HA H3 receptor antagonists containing a stereochemical presentation. Structure-activity relationships were established from in vitro HA H3receptor-binding affinities using [3H]Nα-methylhistamine and rat cortical tissue homogenates. Systematic optimization of multiple structural features critical for HA H3 receptor affinity provided some of the most potent HA H3 receptor agents described. For example, GT-2331 was determined to bind to a single population of HA H3 receptors with a K i ...
A quantitative structure-activity relationship (QSAR) study of IRAK inhibitor 6 and its analogs were conducted by using the genetic algorithm and multiple linear regression (GA-MLR) method. In vitro study showed that compared with its unsubstituted phenyl amide analog, the ortho-substitution with chloro, methoxy and difluoromethoxy analogs of IRAK inhibitor 6 improved potency against IRAK-4 significantly. These potency effects were additive, with the most active example in the set being IRAK inhibitor 6, in which the presence of nitrogen-linked substituents at the para position had a beneficial effect on the rate of turnover by human microsomes (20 μL/min/mg protein ...
The review by Domagala in 1994 represented one of the first attempts to simultaneously delineate the structure-activity relationships (SARs) of both activity and side effects providing some insights as to where the future of the quinolones might reside. A significant conclusion of this work was that the side chain at C-7 in conjunction with that at C-8 would be the main focus of successful quinolone manipulation; all other positions were viewed as optimal. The chiral form of the fluorocyclopropyl group slightly affects the overall antibacterial activity, with a two- to four-fold difference in potency between the most active stereoisomer and the least active; overall, the cis isomer was more efficacious than the trans isomer. The 2 pyridones, which were introduced in 1994, represent a new structural class of
PTP1B serving as a key negative regulator of insulin signaling is a novel target for type 2 diabetes and obesity. Modification at ring B of N-{4-[(3-Phenyl-ureido)-methyl]-phenyl}-methane-sulfonamide template to interact with residues Arg47 and Lys41 in the C site of PTP1B by molecular docking aided design resulted in the discovery of a series of novel high potent and selective inhibitors of PTP1B. The structure activity relationship interacting with the C site of PTP1B was well illustrated. Compounds 8 and 18 were shown to be the high potent and most promising PTP1B inhibitors with cellular activity and great selectivity over the highly homologous TCPTP and other PTPs ...
Total synthesis and structure-activity relationship studies of cyclic depsipeptide YM-254890, as selective inhibitors of Gq proteins
The CD4 molecules on the target macrophage and T cell are the primary receptors for the HIV-1 surface glycoprotein, gp120. In addition, chemokine receptors on the macrophage and T cell serve as co-receptors in the virus-cell interactions. An understanding of the mechanism of virus-cell interactions requires quantitative analyses of the structure-function correlations of the surface epitopes on gp120 which contains several constant (C) and variable (V) subdomains linked as C1-V1-V2-C2-V3-C3-V4-C4-V5-C5. The surface epitope inside the C4 loop is critical for CD4 binding. The epitopes inside the V1-V2 and V3 loops elicit HIV-1 neutralizing response as well as determine tropism, fusion, and infectivity of the virus. In absence of a high resolution structure of the entire gp120, we have adopted an alternative approach to analyzing the structural properties of these surface epitopes. For this purpose, we have combined theoretical and experimental techniques including sequence analysis, molecular modeling,
Compounds of formulae (Ia) and (Ib) wherein the substituents R1 are each independently of the other hydrogen or methyl, R2 is an unsubstituted C1-C20alkyl group or a C1-C20alkyl group which is substituted by one or more than one substituent selected from the group consisting of hydroxy, C6-C14aryl and halogen, an unsubstituted phenyl group or a phenyl group which is substituted by one or more than one substituent selected from the group consisting of C1-C6alkyl, hydroxy or halogen, or is a radical of formula -CH2-OR3, wherein R3 is an unsubstituted C1-C20alkyl group or a C1-C20alkyl group which is substituted by one or more than one substituent selected from the group consisting of hydroxy, C6-C14aryl and halogen, an unsubstituted phenyl group or a phenyl group which is substituted by one or more than one substituent selected from the group consisting of C1-C6alkyl, hydroxy and halogen, or is a C2-C6alkenyl group, a C2-C20acyl group or an unsubstituted cyclohexylcarbonyl group or a cyclohexylcarbonyl
Here we studied αRGCs because these RGCs exhibit strong structure-function correlations and are identifiable morphologically. We recognize that αRGCs only account for an estimated 4% of all mouse RGCs (Sanes and Masland, 2015), but by examining differences among these types we gained valuable insights into a major group of RGCs, which have been studied extensively and can be followed reliably across conditions. Our finding that αOFF-T RGCs die at a greater rate than αON-S RGCs is supported by previous studies that identified this type as especially vulnerable (Della Santina et al., 2013; El-Danaf and Huberman, 2015). We further demonstrate a decrease in dendritic area and complexity of αOFF-T RGCs and pruning of excitatory postsynaptic sites in all αRGC types. In accordance with the morphological changes, we found decreased spontaneous activity and RF size specific to OFF-T RGCs. Because these functional groups include non-α ganglion cells, these data raise the possibility that other ...
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.
The IAP family of proteins represents a promising therapeutic target in pediatric ALL due to the fact that overexpression can contribute to evasion of apoptosis. In 2011, The Pediatric Preclinical Testing Program (PPTP) reported that LCL-161, a monovalent IAP inhibitor, was ineffective against a panel of pediatric ALL PDXs (37). Birinapant, however, is reported to be superior to other IAP inhibitors, primarily due to its bivalent structure and ability to target multiple IAP proteins simultaneously (8). Here we report that the majority of a large panel of BCP-ALL PDXs is sensitive to birinapant in vitro at submicromolar concentrations, including 9 of 9 Ph-like BCP-ALL PDXs. Furthermore, 100% of primary Ph-like ALL samples were also sensitive to birinapant, confirming that the sensitivity of Ph-like subtype was not an artifact of xenografting.. Overall, these findings are of particular interest given that many previous studies have reported that SMAC mimetics are ineffective against primary tumor ...
A post-doctoral position is available immediately in the laboratory of Dr Joe Cockburn, at the Astbury Centre, University of Leeds, UK to perform structure-function studies on ciliary proteins.. The position is funded by The Wellcome Trust and is available immediately for a period of 24 months. The start date is flexible but must be before September 2017.. The deadline for applications is Monday 16th January 2017.. More information about the position and how to apply can be found here. ...
Find quality suppliers and manufacturers of 88431-47-4(2-Oxiranecarboxylicacid, 2-[5-(4-chlorophenyl)pentyl]-) for price inquiry. where to buy 88431-47-4(2-Oxiranecarboxylicacid, 2-[5-(4-chlorophenyl)pentyl]-).Also offer free database of 88431-47-4(2-Oxiranecarboxylicacid, 2-[5-(4-chlorophenyl)pentyl]-) including MSDS sheet(poisoning, toxicity, hazards and safety),chemical properties,Formula, density and structure, solution etc.
New synthetic chemical inducers of dimerization, comprising homodimeric FKBP ligands with engineered specificity for the designed point mutant F36V, have been evaluated for inducing targeted gene expression in mammalian cells. Structure-activity studies indicated that high-affinity dimerizers such as AP1903 are ineffective, perhaps due to kinetic trapping of non-productive dimers, whereas lower-affinity molecules, exemplified by AP1889 and AP1966, potently activate transcription.
A fuel composition comprising a major amount of a normally liquid fuel and a minor amount of at least one compound of the general formula ##STR1## wherein each Ar is independently an aromatic group having from 4 to about 30 carbon atoms and from 0 to 3 optional substituents selected from the group consisting of amino, hydroxy- or alkyl- polyoxyalkyl, nitro, aminoalkyl, carboxy or combinations of two or more of said optional substituents, each R is independently a hydrocarbyl group, R1 is H or a hydrocarbyl group, R2 and R3 are each, independently, H or a hydrocarbyl group, R4 is a monovalent terminating group, each m is independently 0 or an integer ranging from 1 to about 10, x ranges from 0 to about 8, and each Z is independently OH, lower alkoxy, (OR5)b OR6 or O- wherein each R5 is independently a divalent hydrocarbyl group, R6 is H or hydrocarbyl and b is a number ranging from 1 to about 30 and c ranges from 1 to about 3, y is a number ranging from 1 to about 10 and wherein the sum m+c does not
Ratcliffe P, Adam JM, Baker J, Bursi R, Campbell R, Clark JK, Cottney JE, Deehan M, Easson AM, Ecker D, Edwards D, Epemolu O, Evans L, Fields R, Francis S, Harradine P, Jeremiah F, Kiyoi T, McArthur D, Morrison A, Passier P, Pick J, Schnabel PG, Schulz J, Steinbrede H, Walker G, Westwood P, Wishart G, de Haes JU. Design, synthesis and structure-activity relationships of (indo-3-yl) heterocyclic derivatives as agonists of the CB1 receptor. Discovery of a clinical candidate. Bioorganic & Medicinal Chemistry Letters. 2011 Apr 15;21(8):2541-6. PMID 21411321 ...
Medicinal chemists apply two general strategies to improve selectivity: increase the affinity of a compound for its target more than for off-targets, or decrease the affinity of a compound for off-targets. Kawasaki and Freire argue that the first is more likely to result from entropic interactions, while the second is more likely to result from enthalpic interactions. This is because nonpolar (entropic) interactions are often tolerant of mismatches; a hydrophobic substituent might improve the affinity of your ligand for its target, but, unless it causes a severe steric clash, it may also improve activity for off-targets - though hopefully less. Indeed, recent findings suggest that more lipophilic molecules tend to be more promiscuous than similarly-sized but less lipophlic molecules. On the other hand, due to the highly directional nature of polar interactions, a mismatched polar (enthalpic) interaction in an off-target is likely to be highly detrimental to binding ...
Digitize video from a VCR, camcorder and other analog video sources for playback on your Mac, PC and iPad. Transfer video to your Mac or PC from a VCR, DVR, camcorder, or any other analog video device as a high quality H.264 file. Elgato Video Captures easy-to-use software assists you through every step, from connecting an analog video device to capturing video and choosing how you will watch and share it. Product Page Manual Email Support Phone Support ...
Digitize video from a VCR, camcorder and other analog video sources for playback on your Mac, PC and iPad. Transfer video to your Mac or PC from a VCR, DVR, camcorder, or any other analog video device as a high quality H.264 file. Elgato Video Captures easy-to-use software assists you through every step, from connecting an analog video device to capturing video and choosing how you will watch and share it. Product Page Manual Email Support Phone Support ...
A hydrophobic cationic steroidal anti-microbial (ceragenin) compound forms an amphiphilic compound having a hydrophobic sterol face and a hydrophilic cationic face. The hydrophobic CSA also includes a hydrophobic substituent that gives the ceragenin compound a C Log P value of at least 6.0, 6.25, 6.5, 7.5, 8.5, or 10.
2fo5: Heterologous expression, purification, refolding, and structural-functional characterization of EP-B2, a self-activating barley cysteine endoprotease.
The terminology possibility management incorporates the whole process of identification, assessment and prioritization of pitfalls, requires coordinated and prudent application of assets to control and limit the danger by lessening the chance and effects of unexpected activities. Derivative instruments are getting to be increasingly essential exclusively in the sphere of financial threat administration for past a few many years. The ahead contracts, futures, swap, possibility and other derivatives are routinely traded by economic establishments, fund supervisors and company treasurers in above the counter market. Derivatives are added for the bond issues, Utilized in The chief compensation ideas, embedded in cash investment possibilities and so forth. The aims from the analysis paper are to determine various hedging, speculation and arbitraging tactics using the spinoff contracts, interpret how the portfolio of retail buyers, Substantial Networth Folks (HNIs) and Capable Institutional Consumers ...
60. A method of preparing α-galactoceramide analog having the following Formula III: ##STR00117## wherein:R21 is OH, F or NH2,X is O, S, S(O), S(O2), or NH,R11 is H or an ester of a fatty acid having the Formula C(═O)R20, wherein R2O is a linear or branched, saturated or unsaturated alkyl chain preferably having from 1 inclusive to 15 inclusive carbon atoms, more preferably R11 is H or an acetyl group,R10 is a substituted or unsubstituted C1 to C30 alkyl group, substituted or unsubstituted aryl group, or substituted or unsubstituted arylalkyl group, andR9 is CH3 or a linear or branched or unsubstituted C1-C30 alkyl chain, preferably a C3-C7 or C13-C20 alkyl chain which may contain at least one heteroaryl group such as the following groups: ##STR00118## wherein R12 is preferentially H or CH3 or a linear or branched C1-C10 alkyl chain, or R9 is a linear or branched C1-C30 alkyl chain containing an heteroatom, such as a chain of the following Formula: ##STR00119## wherein:0,q,10,0,x,30,0,p,30, ...
The current study shows that the recently identified polyene, falconensone A isolated from E. falconensis and its derivatives, falconensone A p-bromophenylhydrazone and falconensone A dioxime, exhibit differential antiproliferative activities against human cancer cell lines, HL60, HL60R, HepG2, DU-145, MCF-7, and MCF-7/AdrR cells in vitro. Falconensone B, the 4′-nor-methyl derivative of falconensone A, was inactive or exhibited low activity (Figs. 2⇓ 3⇓ 4⇓ 5)⇓ . Cancer cell specificity among falconensones varied. In addition, survival times of M5076-implanted mice administrated with falconensone A or its derivatives were prolonged as compared with control mice (Fig. 7⇓ and Table 1⇓ ). In conclusion, falconensone A and its derivatives may suppress growth of a broad spectrum of cancer cells with high efficacy. These agents may have great potential for clinical use in the treatment of certain cancers.. Previous studies have shown that falconensone A, falconensone A ...
Traditional nuclear medicine ligands were designed to target cellular receptors or transporters with a binding pocket and a defined structure-activity relationship. More recently, tracers have been de
Plotniece A.; Kozlovska T.; Sobolev A.; Gosteva M.; Bandere D.; Plotniece M.; Ose V.; Vigante B.; Petričenko O.; Timofejeva I.; Vezane A.; Pajuste K. Structure-activity relationships of a series of self-assembling compounds on 1,4-dihydropyridine core as delivery agents. In 30th Conference of The European Colloid and Interface Society, ECIS-2016; Rome, Italy. September 4-9, 2016; 527 ...
Using a traditional aqueous solution ion-exchange method under a protecting atmosphere of N2, a series of Fe/SSZ-13 catalysts with various Fe loadings were synthesized. UV-Vis, EPR and Mössbauer spectroscopies, coupled with temperature programmed reduction and desorption techniques, were used to probe the nature of the Fe sites. The major monomeric and dimeric Fe species are extra-framework [Fe(OH)2]+ and [HO-Fe-O-Fe-OH]2+. Larger oligomers with unknown nuclearity, poorly crystallized Fe2O3 particles, together with isolated Fe2+ ions, are minor Fe-containing moieties. Reaction rate and Fe loading correlations suggest that isolated Fe3+ ions are the active sites for standard SCR while the dimeric sites are the active centers for NO oxidation. NH3 oxidation, on the other hand, is catalyzed by sites with higher nuclearity. A low-temperature standard SCR reaction network is proposed that includes redox cycling of both monomeric and dimeric Fe species, for SCR and NO2 generation, respectively. The ...
Whats normal in American society? Thats what the The Normal Bar online survey wants to find out with questions on sex, marriage, finances and more.
ROC curves showing the relative ability of the meta fold-changes and the meta p-values to prioritize genes associated with DEFENSE RESPONSE as ident
The neuroscience sequence is foundational in nature and stresses the organizational principles and structure/function relationships in the central ner
[IMG] The Outer Limits: The New Series - Six DVD Box Set Studio: MGM Year: 1995 - 2001 Rated: Not Rated Running Time: 45 minutes per episode...
Lab Aids. The basic concept behind this engaging kit is that all living organisms must alter nutrients in order to make them usable. Five experiments let students observe the very …
Cas Index,Name Index,APIs,Pharmaceutical intermediates,Fine chemicals,Browse by Compound Class,Browse by Functional Group,27652-89-7,,Capot Chemical
Cas Indice,Nome Indice,APIs,Pharmaceutical intermediates,Fine chemicals,Browse by Compound Class,Browse by Functional Group,27652-89-7,,Capot chimico
The Quantitative Structure-Activity Relationship of a series of novel Thiazoline derivatives with anticancer activity has been studied by using the density functional theory by B3LYP/ 6-31G. Descriptors of quantum mechanics of 21 thiazoline derivatives with known activity were obtained. Multiple linear regressions were employed to model the relationships between molecular descriptors and biological activity of molecules using stepwise method. The most model shows not only significant statistical quality, but also predictive ability, with the square of adjusted correlation coefficient (R2=0.945) and standard error (SE=0.586). We find that the anticancer activity expressed that as half maximal inhibitory concentration (IC50), closely relates to the highest occupied molecular orbital, dipole moment, softness, hardness, ionization energy, electron affinity. Accordingly can be offered a quantitative model, and interpret the activity of the compounds relying on the multivariate statistical analysis. This
Predictive Quantitative Structure Toxicity Relationship Study on Avian Toxicity of Some Diverse Agrochemical Pesticides by Monte Carlo Method: QSTR on Pesticides: 10.4018/IJQSPR.2017010102: Application of pesticides may have serious adverse consequences in environment. Birds are one of the most important non-target species that are harmed by
article{2cb67c5e-878b-4c33-a207-0c011f8ff381, abstract = {,p,The ionophore salinomycin has attracted attention for its exceptional ability to selectively reduce the proportion of cells with stem-like properties in cancer cell populations of varying origin. Targeting the tumorigenicity of such cells is of interest as they are implicated in recurrence, metastasis, and drug resistance. 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. 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. 20-O-Acylated derivatives stand out by exhibiting both improved selectivity and activity. ...
In this work, we examined the profile of metabolites produced from the doubly para-substituted biphenyl analogs 4,4-dihydroxybiphenyl, 4-hydroxy-4-chlorobiphenyl, 3-hydroxy-4,4-dichlorobiphenyl, and 3,3-dihydroxy-4,4-chlorobiphenyl by biphenyl-induced Pandoraea pnomenusa B356 and by its biphenyl dioxygenase (BPDO). 4-Hydroxy-4-chlorobiphenyl was hydroxylated principally through a 2,3-dioxygenation of the hydroxylated ring to generate 2,3-dihydro-2,3,4-trihydroxy-4-chlorobiphenyl and 3,4-dihydroxy-4-chlorobiphenyl after the removal of water. The former was further oxidized by the biphenyl dioxygenase to produce ultimately 3,4,5-trihydroxy-4-chlorobiphenyl, a dead-end metabolite. 3-Hydroxy-4,4-dichlorobiphenyl was oxygenated on both rings. Hydroxylation of the nonhydroxylated ring generated 2,3,3-trihydroxy-4-chlorobiphenyl with concomitant dechlorination, and 2,3,3-trihydroxy-4-chlorobiphenyl was ultimately metabolized to 2-hydroxy-4-chlorobenzoate, but hydroxylation of the ...
The C-8 phenol group is essential to exert the bioactivities of daphnetin, but it is readily conjugated with glucuronic acid prior to excretion. In this study, daphnetin-7-methylether (7M-DNP) was used to investigate the effect of 7-methyl substitution on daphnetin glucuronidation in human/rat liver (HLM/RLM) and intestine (HIM/RIM) microsomes, and recombinant UDP-glucuronosyltransferases (UGTs). Compared with daphnetin, the V-max/K-m values of 7M-DNP via 8-O-glucuronidation were 2.1-fold lower in HLM, 1.7-fold lower in HIM, and 2.4-fold lower in RLM, suggesting an improvement in metabolic stability. Different from daphnetin 8-O-glucuronidation exclusively catalyzed by UGT1A6 and UGT1A9, UGT1A1, -1A3, -1A7, -1A8, and -1A9 showed glucuronidation activity toward 7M-DNP. Kinetics studies, chemical inhibition, and the relative activity factor approach were used to demonstrate that UGT1A9 was mainly responsible for the reaction in HLM, whereas UGT1A1 was a primary contributor in HIM. The V-max/K-m ...
Genetic susceptibility to autoimmunity is frequently associated with specific MHC alleles. Diabetogenic MHC class II molecules, such as human HLA-DQ8 and mouse I-Ag7, typically have a small, uncharged amino acid residue at position 57 of their β chain (β57); this results in the absence of a salt bridge between β57 and Argα76, which is adjacent to the P9 pocket of the peptide-binding groove. However, the influence of Argα76 on the selection of the TCR repertoire remains unknown, particularly when the MHC molecule binds a peptide with a neutral amino acid residue at position P9. Here, we have shown that diabetogenic MHC class II molecules bound to a peptide with a neutral P9 residue primarily selected and expanded cells expressing TCRs bearing a negatively charged residue in the first segment of their complementarity determining region 3β. The crystal structure of one such TCR in complex with I-Ag7 bound to a peptide containing a neutral P9 residue revealed that a network of favorable ...
Androgen receptor is a ligand-activated transcription factor and a validated drug target for all stages of prostate cancer. Antiandrogens compete with physiologic ligands for androgen receptor ligand-binding domain (LBD). High-throughput screening of a marine natural product library for small molecules that inhibit androgen receptor transcriptional activity yielded the furanoditerpenoid spongia-13(16),-14-dien-19-oic acid, designated terpene 1 (T1). Characterization of T1 and the structurally related semisynthetic analogues (T2 and T3) revealed that these diterpenoids have antiandrogen properties that include inhibition of both androgen-dependent proliferation and androgen receptor transcriptional activity by a mechanism that involved competing with androgen for androgen receptor LBD and blocking essential N/C interactions required for androgen-induced androgen receptor transcriptional activity. Structure-activity relationship analyses revealed some chemical features of T1 that are associated with
A series of 2-(substituted phenyl/benzyl-amino)-6-(4-chlorophenyl)-5-(methoxycarbonyl)-4-methyl-3,6-dihydropyrimidin-1-ium chlorides 7-13 and 15 was synthesized in their hydrochloride salt form. The title compounds were characterized by FT-IR, NMR (1H and 13C) and elemental analysis. They were evaluated for their in vitro antitubercular activity against Mycobacterium tuberculosis H37Rv, multidrug resistance tuberculosis and extensively drug resistance tuberculosis by agar diffusion method and tested for the cytotoxic action on peripheral blood mononuclear cells by MTT assay. Among all the tested compounds in the series, compounds 7 and 11 emerged as promising antitubercular agents at 16 μg/mL against multidrug resistance tuberculosis and over 64 μg/mL against extensively drug resistance tuberculosis. The conformational features and supramolecular assembly of the promising compounds 7 and 11 were determined by single crystal X-ray study. ...

Patent US6691045 - Method for determining discrete quantitative structure activity relationships - Google PatentsPatent US6691045 - Method for determining discrete quantitative structure activity relationships - Google Patents

... 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. ...
more infohttp://www.google.com/patents/US6691045?dq=5,960,411

Quantitative Structure-Activity Relationship (QSAR) Models of Mutagens and Carcinogens 1st edition | 9780849315077 | VitalSourceQuantitative Structure-Activity Relationship (QSAR) Models of Mutagens and Carcinogens 1st edition | 9780849315077 | VitalSource

Buy or Rent Quantitative Structure-Activity Relationship (QSAR) Models of Mutagens and Carcinogens as an eTextbook and get ... Quantitative Structure-Activity Relationship (QSAR) Models of Mutagens and Carcinogens by Romualdo Benigni ... Quantitative Structure-Activity Relationship (QSAR) Models of Mutagens and Carcinogens 1st Edition by Romualdo Benigni and ...
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Three-Dimensional Quantitative Structure-Activity Relationship for Inhibition of Human Ether-a-Go-Go-Related Gene Potassium...Three-Dimensional Quantitative Structure-Activity Relationship for Inhibition of Human Ether-a-Go-Go-Related Gene Potassium...

Three-Dimensional Quantitative Structure-Activity Relationship for Inhibition of Human Ether-a-Go-Go-Related Gene Potassium ... Three-Dimensional Quantitative Structure-Activity Relationship for Inhibition of Human Ether-a-Go-Go-Related Gene Potassium ... Three-Dimensional Quantitative Structure-Activity Relationship for Inhibition of Human Ether-a-Go-Go-Related Gene Potassium ... Three-Dimensional Quantitative Structure-Activity Relationship for Inhibition of Human Ether-a-Go-Go-Related Gene Potassium ...
more infohttp://jpet.aspetjournals.org/content/301/2/427/tab-article-info

Hologram Quantitative Structure Activity Relationship Studies on 5-HT6 Antagonists - CertaraHologram Quantitative Structure Activity Relationship Studies on 5-HT6 Antagonists - Certara

Predictive hologram quantitative structure activity relationship (HQSAR) models were developed for a series of arylsulfonamide ... Hologram Quantitative Structure Activity Relationship Studies on 5-HT6 Antagonists. Hologram Quantitative Structure Activity ...
more infohttps://www.certara.com/citations/hologram-quantitative-structure-activity-relationship-studies-on-5-ht6-antagonists/

Quantitative Structure-Activity Relationship (QSAR) Models of Mutagens and Carcinogens, Buch. Romualdo Benigni - ReadRateQuantitative Structure-Activity Relationship (QSAR) Models of Mutagens and Carcinogens, Buch. Romualdo Benigni - ReadRate

Quantitative Structure-Activity Relationship (QSAR) Models of Mutagens and Carcinogens von Romualdo Benigni und Buchbewertungen ... Quantitative Structure-Activity Relationship (QSAR) Models of Mutagens and Carcinogens. *Romualdo Benigni ... emerging field through the contributions of leading experts from around the world.Quantitative Structure-Activity Relationship ... to identifying toxic chemicals solely by their chemical structure, and to the design of safer chemicals. The contents include a ...
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Quantitative structure activity relationships for predicting fate and effects of chemicals in the environmentQuantitative structure activity relationships for predicting fate and effects of chemicals in the environment

... instrument for the assessment of environmental risks of chemical substances based on their structure-activity relationships ... Quantitative structure activity relationships for predicting fate and effects of chemicals in the environment. ... instrument for the assessment of environmental risks of chemical substances based on their structure-activity relationships ... EC Framework 4 Funding Programme FP4 of European Community activities in the field of research and technological development ...
more infohttp://www.eugris.info/displayProject.asp?ProjectID=4542&Aw=&Cat=Project

A Density Function Theory Based Quantitative Structure Activity Relationships Study of Thiazoline Derivatives as Anticancer...A Density Function Theory Based Quantitative Structure Activity Relationships Study of Thiazoline Derivatives as Anticancer...

Multiple linear regressions were employed to model the relationships between molecular descriptors and biological activity of ... Accordingly can be offered a quantitative model, and interpret the activity of the compounds relying on the multivariate ... Descriptors of quantum mechanics of 21 thiazoline derivatives with known activity were obtained. ... We find that the anticancer activity expressed that as half maximal inhibitory concentration (IC50), closely relates to the ...
more infohttp://ijac.journals.pnu.ac.ir/article_2178_116.html

Structure-Based and Multiple Potential Three-Dimensional Quantitative Structure-Activity Relationship (SB-MP-3D-QSAR) for...Structure-Based and Multiple Potential Three-Dimensional Quantitative Structure-Activity Relationship (SB-MP-3D-QSAR) for...

Structure-Based and Multiple Potential Three-Dimensional Quantitative Structure-Activity Relationship (SB-MP-3D-QSAR) for ... 您现在的位置:科技处 , 论文专著 , Structure-Based and Multiple Potential Three-Dimensional Quantitative Structure-Activity Relationship (SB- ... Structure-Based and Multiple Potential Three-Dimensional Quantitative Structure-Activity Relationship (SB-MP-3D-QSAR) for ...
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Molecular Docking and 3D-quantitative Structure Activity Relationship Analyses of Peptidyl Vinyl Sulfones: Plasmodium...Molecular Docking and 3D-quantitative Structure Activity Relationship Analyses of Peptidyl Vinyl Sulfones: Plasmodium...

... based on three-dimensional quantitative structure-activity relationship (3D-QSAR) studies were conducted on a series (39 ... Molecular Docking and 3D-quantitative Structure Activity Relationship Analyses of Peptidyl Vinyl Sulfones: Plasmodium ... Molecular Docking and 3D-quantitative Structure Activity Relationship Analyses of Peptidyl Vinyl Sulfones: Plasmodium ...
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BIOTECHNO 2012BIOTECHNO 2012

... quantitative structure-activity relationships; Protein-ligand docking and scoring functions; Chemical similarity and diversity ... quantitative structure-property relationships; Theoretical models in chemical reactivity; Mathematical chemistry and chemical ... Macromolecular structure prediction; Proteomics; Protein folding and fold recognition; Molecular sequence and structure ... Identifying molecular sequence and structure databases; Mechanisms for specifying molecular interactions and structure ...
more infohttps://www.iaria.org/conferences2012/BIOTECHNO12.html

Truncated Orexin Peptides: Structure-Activity Relationship Studies | RTITruncated Orexin Peptides: Structure-Activity Relationship Studies | RTI

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 ...
more infohttps://www.rti.org/publication/truncated-orexin-peptides-structure-activity-relationship-studies

OECD Quantitative Structure-Activity Relationships Project [(Q)SARs]  - OECDOECD Quantitative Structure-Activity Relationships Project [(Q)SARs] - OECD

... 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] ... OECD Home Chemical safety and biosafetyTesting of chemicalsOECD Quantitative Structure-Activity Relationships Project [(Q)SARs ...
more infohttp://www.oecd.org/chemicalsafety/testing/oecdquantitativestructure-activityrelationshipsprojectqsars.htm

OECD Quantitative Structure-Activity Relationships Project [(Q)SARs]  - OECDOECD Quantitative Structure-Activity Relationships Project [(Q)SARs] - OECD

... 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 ...
more infohttp://www.oecd.org/env/ehs/risk-assessment/oecdquantitativestructure-activityrelationshipsprojectqsars.htm

Structure-activity relationship of naphthaldehydethiosemicarbazones in melanogenesis inhibition.Structure-activity relationship of naphthaldehydethiosemicarbazones in melanogenesis inhibition.

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 ...
more infohttp://www.biomedsearch.com/nih/Structure-activity-relationship-naphthaldehydethiosemicarbazones-in/22217872.html

Quantitative Structure-Activity Relationships of Aquatic Narcosis...: Ingenta ConnectQuantitative Structure-Activity Relationships of Aquatic Narcosis...: Ingenta Connect

... 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 ...
more infohttps://www.ingentaconnect.com/contentone/ben/cad/2018/00000014/00000001/art00005

Structure-activity relationship - WikipediaStructure-activity relationship - Wikipedia

The structure-activity relationship (SAR) is the relationship between the chemical or 3D structure of a molecule and its ... Combinatorial chemistry Congener Conformation activity relationship Quantitative structure-activity relationship Sims, Gerald; ... 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 ...
more infohttps://en.wikipedia.org/wiki/Structure%E2%80%93activity_relationship

Quantitative structure-activity relationship for estrogenic flavonoids from Psoralea corylifolia.  - PubMed - NCBIQuantitative structure-activity relationship for estrogenic flavonoids from Psoralea corylifolia. - PubMed - NCBI

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 ...
more infohttps://www.ncbi.nlm.nih.gov/pubmed/30149188

Structure-activity relationships of the oxindole growth hormone secretagogues.  - PubMed - NCBIStructure-activity relationships of the oxindole growth hormone secretagogues. - PubMed - NCBI

Structure-activity relationships of the oxindole growth hormone secretagogues.. Tokunaga T1, Hume WE, Nagamine J, Kawamura T, ... Compound 4i (IC(50)=0.02 nM) was orally active at low doses and showed in vivo activity when orally administered, 2 mg/kg twice ...
more infohttps://www.ncbi.nlm.nih.gov/pubmed/15780607?dopt=Abstract

Quantitative structure-activity relationship - WikipediaQuantitative structure-activity relationship - Wikipedia

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 ...
more infohttps://en.wikipedia.org/wiki/Quantitative_structure%E2%80%93activity_relationship

Molecules | Free Full-Text | Special Issue Structure-Activity Relationship of Natural ProductsMolecules | Free Full-Text | Special Issue "Structure-Activity Relationship of Natural Products"

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 ...
more infohttp://www.mdpi.com/1420-3049/22/5/697

Combination Chemistry: Structure-Activity Relationships of Novel Psychoactive Cannabinoids | RTICombination Chemistry: Structure-Activity Relationships of Novel Psychoactive Cannabinoids | RTI

... 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 ...
more infohttps://www.rti.org/publication/combination-chemistry-structure%E2%80%93activity-relationships-novel-psychoactive-cannabinoids

IJMS | Free Full-Text | Dissecting the Structure-Activity Relationship of Galectin-Ligand InteractionsIJMS | Free Full-Text | Dissecting the Structure-Activity Relationship of Galectin-Ligand Interactions

... aiming at the dissection of the structure-activity relationship to demonstrate how inhibitors interact with galectin(s). We ... Accumulating evidence indicates that they play a pivotal role in numerous physiological and pathological activities, such as ... Chan Y-C, Lin H-Y, Tu Z, Kuo Y-H, Hsu S-TD, Lin C-H. Dissecting the Structure-Activity Relationship of Galectin-Ligand ... Chan, Y.-C.; Lin, H.-Y.; Tu, Z.; Kuo, Y.-H.; Hsu, S.-T.D.; Lin, C.-H. Dissecting the Structure-Activity Relationship of ...
more infohttps://www.mdpi.com/1422-0067/19/2/392

Development of structure-activity relationship for metal oxide nanoparticles - Nanoscale (RSC Publishing)Development of structure-activity relationship for metal oxide nanoparticles - Nanoscale (RSC Publishing)

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 ...
more infohttps://pubs.rsc.org/en/content/articlelanding/2013/NR/C3NR01533E

Quantitative Structure-Activity Relationship (QSAR) Models of Mutagens and Carcinogens: 1st Edition (Hardback) - RoutledgeQuantitative Structure-Activity Relationship (QSAR) Models of Mutagens and Carcinogens: 1st Edition (Hardback) - Routledge

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 ...
more infohttps://www.routledge.com/Quantitative-Structure-Activity-Relationship-QSAR-Models-of-Mutagens/Benigni/p/book/9780849315077
  • Cimetidine (Tagamet): An over-the-counter histamine H2 receptor antagonist that also shows very weak activity as an AR antagonist. (wikipedia.org)
  • 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)
  • 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)
  • Many of these methods are not generally applicable or reduce the activity space to scalar summary statistics before establishing SARs. (broadinstitute.org)
  • 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)
  • 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)
  • Conclusion: The in vitro antiviral activities of the tested dihydropyridones can be enhanced by increasing chain length of the substituent on the nitrogen atom. (biomedsearch.com)
  • Six articles by Susan Stokes on teaching methods and techniques, including assistive technology, structured teaching, communication, and learning styles in Asperger's Syndrome. (dmoztools.net)
  • Structured teaching methods devised by Dr. Eric Schopler and Dr. Gary Mesibov of the University of North Carolina. (dmoztools.net)
  • Antiviral and quantitative structure activity relationship study for 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)
  • A special education resource for teachers of students with autistic spectrum disorder which includes: printable activity sheets, folder games, and communication augments. (dmoztools.net)