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.Enzyme Inhibitors: Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.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).Peptides: Members of the class of compounds composed of AMINO ACIDS joined together by peptide bonds between adjacent amino acids into linear, branched or cyclical structures. OLIGOPEPTIDES are composed of approximately 2-12 amino acids. Polypeptides are composed of approximately 13 or more amino acids. PROTEINS are linear polypeptides that are normally synthesized on RIBOSOMES.Chemical Safety: Risk or hazard associated with the handling and use of chemicals.Animal Welfare: The protection of animals in laboratories or other specific environments by promoting their health through better nutrition, housing, and care.Clinical Laboratory Techniques: Techniques used to carry out clinical investigative procedures in the diagnosis and therapy of disease.Carbazilquinone: An alkylating agent structurally similar to MITOMYCIN and found to be effective in the treatment of leukemia and various other neoplasms in mice. It causes leukemia and thrombocytopenia in almost all human patients.Hazardous Substances: Elements, compounds, mixtures, or solutions that are considered severely harmful to human health and the environment. They include substances that are toxic, corrosive, flammable, or explosive.Norethandrolone: A synthetic hormone with anabolic and androgenic properties and moderate progestational activity.Nandrolone: C18 steroid with androgenic and anabolic properties. It is generally prepared from alkyl ethers of ESTRADIOL to resemble TESTOSTERONE but less one carbon at the 19 position.Ethylestrenol: An anabolic steroid with some progestational activity and little androgenic effect.Anabolic Agents: These compounds stimulate anabolism and inhibit catabolism. They stimulate the development of muscle mass, strength, and power.Encyclopedias as Topic: Works containing information articles on subjects in every field of knowledge, usually arranged in alphabetical order, or a similar work limited to a special field or subject. (From The ALA Glossary of Library and Information Science, 1983)Testosterone: A potent androgenic steroid and major product secreted by the LEYDIG CELLS of the TESTIS. Its production is stimulated by LUTEINIZING HORMONE from the PITUITARY GLAND. In turn, testosterone exerts feedback control of the pituitary LH and FSH secretion. Depending on the tissues, testosterone can be further converted to DIHYDROTESTOSTERONE or ESTRADIOL.Dihydrotestosterone: A potent androgenic metabolite of TESTOSTERONE. It is produced by the action of the enzyme 3-OXO-5-ALPHA-STEROID 4-DEHYDROGENASE.Bacillus anthracis: A species of bacteria that causes ANTHRAX in humans and animals.Tetrahydrofolate Dehydrogenase: An enzyme of the oxidoreductase class that catalyzes the reaction 7,8-dihyrofolate and NADPH to yield 5,6,7,8-tetrahydrofolate and NADPH+, producing reduced folate for amino acid metabolism, purine ring synthesis, and the formation of deoxythymidine monophosphate. Methotrexate and other folic acid antagonists used as chemotherapeutic drugs act by inhibiting this enzyme. (Dorland, 27th ed) EC 1.5.1.3.Anthrax: An acute infection caused by the spore-forming bacteria BACILLUS ANTHRACIS. It commonly affects hoofed animals such as sheep and goats. Infection in humans often involves the skin (cutaneous anthrax), the lungs (inhalation anthrax), or the gastrointestinal tract. Anthrax is not contagious and can be treated with antibiotics.
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)
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CompoundsMoleculesCompoundStudyQSARAnaloguesToxicitySynthesis and structure-activity relaSelectivityQuantitative structure-activity rSARsMoleculesMolecular structurePharmacological activityDescriptorsAntioxidantVitroLigandAssayBiological activitiesStructuralMedicinalSubstituentsAffinityChemicalAgonist activityAntiproliferative activityPartition coefficientSelectiveMathematical relationship2017InteractionsDIGITAL.CSICCannabinoidsAntibacterialMethodsHydroxyl
Compounds2
- The relationship between biological properties (activity) of the compounds and their chemical structure (structure-activity relationship (SAR) study) is discussed as well. (vscht.cz)
- They will know how the structure of a potential drugs are designed and optimized, how the biological properties of compounds can be improved, and they will understand the process of preclinical development of drugs. (vscht.cz)
Molecules1
- The squared regression coefficient of 0.89 was observed between literature value and predicted activity values of test molecules and regression coefficient value of 0.96 was observed between the literature value and the predicted activity values of training set molecules. (elsevier.com)
Compound1
- The relationship between the chemical structure of a compound and its biological or pharmacological activity. (nih.gov)
Study1
- structure-activity relationship (SAR) study). (vscht.cz)
QSAR27
- This method was refined to build mathematical relationships between the chemical structure and the biological activity, known as quantitative structure-activity relationships (QSAR). (wikipedia.org)
- Quantitative structure-activity relationship models (QSAR models) are regression or classification models used in the chemical and biological sciences and engineering. (wikipedia.org)
- the QSAR response-variable could be a biological activity of the chemicals. (wikipedia.org)
- QSAR models first summarize a supposed relationship between chemical structures and biological activity in a data-set of chemicals. (wikipedia.org)
- Second, QSAR models predict the activities of new chemicals. (wikipedia.org)
- A QSAR has the form of a mathematical model: Activity = f(physiochemical properties and/or structural properties) + error The error includes model error (bias) and observational variability, that is, the variability in observations even on a correct model. (wikipedia.org)
- Furthermore, quantitative structure-activity relationship (QSAR) analysis was performed by the calculated binding energies of flavonoids coupled with their determined binding affinities. (nih.gov)
- At this end, the REACH regulations advocate for the use of non-testing predictive methods such as read-across, weight-of-evidence and QSAR (quantitative structure-activity relationship) techniques. (ingentaconnect.com)
- Among these methods, QSAR is found to be the best as it is based on molecular structure only. (ingentaconnect.com)
- Quantitative Structure-Activity Relationship (QSAR) Models of Mutagens and Carcinogens focuses on the use of QSAR modeling in predicting and designing compounds for synthesis and testing of cancer drugs. (routledge.com)
- The authors clearly show how QSAR can contribute to the elucidation of mechanisms, to identifying toxic chemicals solely by their chemical structure, and to the design of safer chemicals. (routledge.com)
- In order to expedite the screening process, there is a need to either: (1) identify alternative toxicity measures (shorter duration) that may be used as surrogates for carcinogenic potency (chronic duration), or (2) develop quantitative structure-activity relationship (QSAR) models to predict the cancer slope factors of environmental chemicals. (epa.gov)
- This study aimed to circumvent this problem by developing quantitative structure-activity relationship (QSAR) models to predict the OSFs of chemicals without toxicity data. (epa.gov)
- Five Quantitative Structure Activity Relationship (QSAR) models were obtained from the determined quantum descriptors and the different activities. (scirp.org)
- Developing effective structure-activity/property/toxicity relationships (QSAR/QSPR/QSTR) is very helpful in predicting biological activity, property, and toxicity of a given set of molecules. (igi-global.com)
- The advancement in making different QSAR/QSPR/QSTR models to describe activity, property, and toxicity of various groups of molecules is reviewed in this chapter. (igi-global.com)
- 2008), and, the ones which can quantify such relationship are termed as Quantitative Structure-Activity Relationship (QSAR) models (Gramatica, 2007). (igi-global.com)
- In the present study, we developed a universal quantitative structure-activity relationship (QSAR) model using a sequential approach with macro-constitutional and micromolecular descriptors for silicone oil-air partition coefficients (K SiO/A) of hydrophobic compounds with large structural variance. (deepdyve.com)
- The QSAR model derived for the former suggested that nNOS inhibition activity of the compounds is basically controlled by electronic nature of the molecule and that the compounds having fused ring would have added advantage and the one derived for the latter suggested that iNOS inhibition activity of 2-aminopyridines is controlled by hydrophobic nature of 6-substituents and the steric nature of 4-substituents. (ovid.com)
- Mono- and bi-functional analogs are reported and a quantitative structure-activity relationship (QSAR) study identified the p-tolyl-substituted bi-functional congener as optimized for potency, MGMT-independence and MMR-independence. (hud.ac.uk)
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Analogues8
- Structure-activity relationships for PCHs and biphenyl AC-ring analogues of colchicine (e.g., 2,3,4,4'-tetramethoxy-2'-methyl-1,1'-biphenyl, 3e) are discussed. (sigmaaldrich.com)
- Synthetic strategies for modification of each of the directly accessible functional groups of salinomycin are presented and the resulting library of analogues was investigated to establish structure-activity relationships, both with respect to cytotoxicity and phenotype selectivity in breast cancer cells. (lu.se)
- Structure-activity relationship studies of curcumin analogues. (semanticscholar.org)
- Modifications of this isopropoxy-containing scaffold led to the identification of analogues with enhanced activity at the GluN2B subunit. (figshare.com)
- It is the aim of this thesis to gain a better understanding, through the synthesis ofOA analogues, of the chemical structure responsible for the toxic function of the ochratoxins. (sun.ac.za)
- Fluoro-ochratoxin B and other analogues of OA, where other amino acids are incorporated, should provide invaluable information on the structure-activity relationships and the mode of action of the ochratoxins. (sun.ac.za)
- Structure-activity relationships of sparsomycin and its analogues. (gla.ac.uk)
- Nine analogues of sparsomycin were synthesized, and their cytostatic activity was studied in an in vitro clonogenic L1210 assay by measuring the inhibition of colony formation. (gla.ac.uk)
Toxicity7
- As such it is the concept of linking chemical structure to a chemical property (e.g., water solubility) or biological activity including toxicity (e.g., fish acute mortality). (oecd.org)
- The approach is not new as A.F.A. Cros in 1863 noted in " Action de l'alcool amylique sur l'organisme ", the relationship between the toxicity of primary aliphatic alcohols and their water solubility. (oecd.org)
- Biological activity (e.g., toxicity) of substances is governed by their properties, which in turn are determined by their chemical structure.The objectives of SAR are two-fold. (oecd.org)
- Some examples are quantitative structure-reactivity relationships (QSRRs), quantitative structure-chromatography relationships (QSCRs) and, quantitative structure-toxicity relationships (QSTRs), quantitative structure-electrochemistry relationships (QSERs), and quantitative structure-biodegradability relationships (QSBRs). (wikipedia.org)
- Accordingly, the toxicological activities have good correlations with log P. Addition of some more structural descriptors improves the structure-toxicity relationship. (ingentaconnect.com)
- Nanomaterial structure-activity relationships (nano-SARs) for metal oxide nanoparticles (NPs) toxicity were investigated using metrics based on dose-response analysis and consensus self-organizing map clustering. (rsc.org)
- Quantitative Structure-Activity/Property/Toxicity Relationships through Conceptual Density Functional Theory-Based Reactivity Descriptors. (igi-global.com)
Synthesis and structure-activity rela2
- Synthesis and structure-activity relationships of 2-phenyl-1-[(pyridinyl- and piperidinylmethyl)amino]-3-(1H-1,2,4-triazol-1-yl)propan-2-ols as antifungal agents. (sigmaaldrich.com)
- Continuous efforts on the synthesis and structure-activity relationships (SARs) studies of modified 1-benzylamino-2-phenyl-3-(1H-1,2,4-triazol-1-yl)propan-2-ols as antifungal agents, allowed identification of new 1-[(pyridinyl- and piperidinylmethyl)amino] derivatives with MIC(80) values ranging from 1410.0 to 23.0ngmL(-1) on Candidaalbicans. (sigmaaldrich.com)
Selectivity4
- By relating structure to activity and selectivity in heterogeneous catalysis our understanding of such correlations has been significantly enhanced through the use of sophisticated spectroscopic means, surface science and modeling. (foyles.co.uk)
- Structural derivatives of salinomycin are thus sought after, both as tools for probing the molecular mechanism(s) underlying the observed phenotype effects, and for improving selectivity and activity against cancer stem cells. (lu.se)
- 20-O-Acylated derivatives stand out by exhibiting both improved selectivity and activity. (lu.se)
- 25 , 26 From the crystal structure, it was clear that the side chain region of rolipram still has plenty of space for structural optimization and exploration of selectivity. (pubmedcentralcanada.ca)
Quantitative structure-activity r1
- In the present work, 2D and 3D quantitative structure-activity relationship studies have been conducted on a series of diuretics. (unlp.edu.ar)
SARs8
- Q)SARs are also models or mathematical relationship (often a statistical correlation), which relates a structure-related property to the presence or absence, or potency of another property or activity of interest. (oecd.org)
- Quantitative) Structure-Activity Relationships [(Q)SARs] are methods for estimating properties of a chemical from its molecular structure and have the potential to provide information on hazards of chemicals, while reducing time, monetary cost and animal testing currently needed. (oecd.org)
- Understanding the structure-activity relationships (SARs) of small molecules is important for developing probes and novel therapeutic agents in chemical biology and drug discovery. (broadinstitute.org)
- 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)
- In this report an overview is given of structure-activity relationships (SARs) described in literature that can be helpful for the daily human hazard evaluation of chemicals. (openrepository.com)
- SARs describe the relation between molecular structure and biological- or physical-chemical activity of the chemical. (openrepository.com)
- Steroids have many structure-activity relationships (SARs), making it a difficult topic in a medicinal chemistry course. (butler.edu)
Molecules8
- The central axiom of SAR is that the activity of molecules is reflected in their structure. (oecd.org)
- Hence, similar molecules have similar activities. (oecd.org)
- The basic assumption for all molecule based hypotheses is that similar molecules have similar activities. (wikipedia.org)
- The SAR paradox refers to the fact that it is not the case that all similar molecules have similar activities. (wikipedia.org)
- The general molecular structure of the studied molecules is shown in Fig. 1. (biomedsearch.com)
- It is, therefore, believed that molecules having similar structures will exhibit similar properties. (igi-global.com)
- 2009). Accordingly, it is assumed that molecules with similar structures exhibit comparable activities (properties), and, so on the basis of known properties of a set of molecules, prediction of the properties of unknown molecules having similar structures could be made, provided appropriate models are developed. (igi-global.com)
- Using published binding data for a set of small molecules with the β2 adrenergic receptor, we demonstrate that deconvolution of membrane and protein binding contributions allows for improved structure−activity relationship analysis and structure-based drug design. (nottingham.ac.uk)
Molecular structure1
- The effect of metal-cyclization on Tyr³-octreotate's receptor binding site was determined via three-dimensional molecular structure calculation, using two-dimensional NMR experiments as experimental constraints. (umsystem.edu)
Pharmacological activity2
- The relationship between the chemical structure of a compound and its biological or pharmacological activity. (nih.gov)
- Razdan also notes that these solvents "are not without pharmacological activity. (drugscience.org)
Descriptors3
- It relies on the ability to represent the chemical by one or more descriptors of which 2-dimension structure is one. (oecd.org)
- GQSAR also considers cross-terms fragment descriptors, which could be helpful in identification of key fragment interactions in determining variation of activity. (wikipedia.org)
- the dipole moment μ and the charge of the ligand in the complex Q l , are the explanatory and predictive quantum descriptors correlated with the values of the anti-cancer activity of the studied complexes. (scirp.org)
Antioxidant7
- Antioxidant mechanisms are also related with anticancer activity. (mdpi.com)
- Therefore antioxidant phenolics show the anticancer activity in different degree. (mdpi.com)
- Both antioxidant and anticancer activities of phenolics are related with their hydroxyl substitutions on the aromatic rings and also double bounds in the structures. (mdpi.com)
- The result showed the tested samples all had the antioxidant activity. (cnki.com.cn)
- Belagali, S. 2016-01-29 00:00:00 Keywords Guanidinyl benzothiazole Antioxidant activity DPPH assay ABTS assay Antimicrobial Introduction One of the main aims of synthetic chemistry is the development of new antimicrobial therapeutic agents. (deepdyve.com)
- We investigated the structure-activity relationships regarding vascular and antioxidant activity of a range of synthetic flavonols and flavones with 3 or fewer hydroxyl (OH) or methoxyl substitutions. (edu.au)
- These results have allowed the identification of the structural characteristics that promote vascular and antioxidant activity of flavonols, which may lead to the development of agents useful in treatment of cardiovascular disease. (edu.au)
Vitro4
- 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)
- and ( c ) poor correlations in some instances must be anticipated between in vivo tumorigenicity and activity in in vitro short-term tests as well as among different short-term tests. (aacrjournals.org)
- The antifungal activity evaluation of all N-acetyl phenothiazines prepared by us in this and in a previous work, was performed in vitro against 163 isolated human pathogenic yeasts and filamentous fungi, including: Cryptococcus neoformans, Can- dida albicans, Candida non-albicans, Aspergillus and Acremonium-Fusarium. (chemaxon.com)
- The redox potentials (between 0.25 and 0.35 V) were found to be biologically accessible for activation of the complexes in the tumor, and the indazole-containing compound shows the highest antiproliferative activity in vitro. (chemaxon.com)
Ligand4
- The biological activities of ruthenium complexes are strongly influenced by the ligand structure. (scirp.org)
- A comparison of this solution structure to the crystal structure reveals a general conservation of the DHFR fold and cofactor interactions as well as differences in the location of an active site helix and specific ligand interactions. (pubmedcentralcanada.ca)
- In general, the solution structures are similar to the related X-ray crystal structures and yield additional details regarding the cooperativity of cofactor and ligand binding. (pubmedcentralcanada.ca)
- Molecular dynamics simulations of ligand bound membrane protein complexes were used to validate binding poses, allowing analysis of key interactions and binding site solvation to develop structure−activity relationships of β2 ligand binding. (nottingham.ac.uk)
Assay2
- In contrast to Adriamycin and daunomycin, both agents were devoid of mutagenic activity in the Salmonella -microsome assay as well as in a mammalian cell assay using V79 Chinese hamster cells. (aacrjournals.org)
- The inhibitory activities on both hyaluronidases were determined by means of a turbidimetric assay and the structure-activity relationships were elaborated. (uni-regensburg.de)
Biological activities2
- Problem statement: Pyridones are known to have variety of biological activities like antitumor, antibacterial, anti-inflammatory and antimalarial activities. (biomedsearch.com)
- Ceramicines are a series of limonoids which were isolated from the bark of Malaysian Chisocheton ceramicus (Meliaceae) and show various biological activities. (springer.com)
Structural2
- 2) A structural criteria or structure-related property data set for the same group of chemicals (i.e., the independent variables). (oecd.org)
- Structural characteristics of anabolic androgenic steroids contributing to binding to the androgen receptor and to their anabolic and androgenic activities. (wikipedia.org)
Medicinal1
- Incorporating a puzzle-based activity into a medicinal chemistry course was an effective way to increase knowledge and understanding of course material. (butler.edu)
Substituents4
- It was observed that replacement of either of these hydrogens at N1 or N3 by substituents increases the activity significantly. (biomedsearch.com)
- It is also apparent that electronic factors (which reflect changes in the dissociation constants) and the position of electron-withdrawing substituents on aromatic groups variously influences the ulcerogenic activity in different groups of NSAI drugs. (springer.com)
- Figure 2 shows the core structure and different substituents in general terms. (pubmedcentralcanada.ca)
- The three nitrogen atoms of a guanidine moiety, which make it possible to bind to various substituents, as a result of a guanidine derivative show a diverse range of biochemical behavior that can be attributed to their flexible structure . (deepdyve.com)
Affinity5
- A related term is structure affinity relationship (SAFIR). (wikipedia.org)
- The distinction between the HVD isomers along the porphyrin-protein affinity sequence gives insight into the relationship of porphyrin structure to porphyrin-albumin binding. (biochemj.org)
- In this paper we present a new class of methods for building SAR models, referred to as affinity-based, that utilize activity information from different targets. (umn.edu)
- The resulting relationships are consistent with intrinsic binding affinity (corrected for membrane interaction). (nottingham.ac.uk)
- The successful structure-based design of ligands targeting membrane proteins may require an assessment of membrane affinity to uncouple protein binding from membrane interactions. (nottingham.ac.uk)
Chemical10
- The SAR approach therefore assumes that the structure of a molecule (e.g., its geometric , electronic properties etc.) contains the features responsible for its physical, chemical, and biological properties. (oecd.org)
- First, to determine as accurately as possible the limits of variation in the structure of a chemical that are consistent with the production of a specific effect (e.g., can a chemical elicit a specific toxic endpoint). (oecd.org)
- The structure-activity relationship (SAR) is the relationship between the chemical or 3D structure of a molecule and its biological activity. (wikipedia.org)
- Related terms include quantitative structure-property relationships (QSPR) when a chemical property is modeled as the response variable. (wikipedia.org)
- The mathematical expression, if carefully validated can then be used to predict the modeled response of other chemical structures. (wikipedia.org)
- A comparison was performed of structure with gastric ulcerogenic activity of a range of acidic and one group of non-acidic (tetrazine) non-steroid anti-inflammatory (NSAI) drugs with the object of establishing the physico-chemical properties of these drugs involved in gastric ulceration. (springer.com)
- Automated Structure-Activity Relationship Mining: Connecting Chemical Structure to Biological Profiles. (broadinstitute.org)
- In the early 1980's researchers made great strides in associating changes in the chemical structure of cannabinoids with related changes in the observed effects, and in correlating this structure-activity relationship with various testing paradigms. (drugscience.org)
- As a result, from the bark of C. ceramicus four new ceramicines (ceramicines M-P, 1 - 4 ) were isolated, and their structures were determined on the basis of NMR and mass spectroscopic analyses in combination with NMR chemical shift calculations. (springer.com)
- Structure-activity-relationship SAR models are used to inform and guide the iterative optimization of chemical leads, and play a fundamental role in modern drug discovery. (umn.edu)
Agonist activity4
- An extended or bulkier group at the C17α position reduces AR agonist activity or changes the steroid into an antiandrogen . (wikipedia.org)
- An ethynyl group (e.g., ethisterone , norethisterone ), allyl group (e.g., allylestrenol ), or vinyl group (e.g., norvinisterone ) all dramatically reduce AR agonist activity. (wikipedia.org)
- Introduction of a double bond between the C4 and C5 positions in testosterone, otherwise known as 5α-reduction, confers several-fold increased AR agonist activity to testosterone. (wikipedia.org)
- A hydroxyl group (instead of a ketone ) at the C3 position and/or a ketone (instead of a hydroxyl group) at the C17β can dramatically decrease AR agonist activity but render the steroid into an androgen prohormone . (wikipedia.org)
Antiproliferative activity1
Partition coefficient1
- Quantitative structure-activity relationship for the partition coefficient of hydrophobic. (deepdyve.com)
Selective2
- The dynamics of catalytic structures are particularly vivid in selective oxidation catalysis where the lattice of a given catalytic solid partakes as a whole, not only its surface, in the redox processes of the reaction. (foyles.co.uk)
- However, not only in selective redox catalysis does structure play an important role, its importance is also well documented, among others, in shape selective zeolite catalysis, enantioselective hydrogenation and hydrodesulfurization. (foyles.co.uk)
Mathematical relationship1
- Additionally, when physicochemical properties or structures are expressed by numbers, one can find a mathematical relationship, or quantitative structure-activity relationship, between the two. (wikipedia.org)
20171
- 2017. "Relationship between Structure of Phenolics and Anticancer Activity. (mdpi.com)
Interactions1
- Structureâ activity Relationships for the Interactions of 2â ²- and 3â ²-(O)-(N-methyl)anthraniloyl-substituted Purine and Pyrimidine Nucleotides with Mammalian Adenylyl Cyclases. (ku.edu)
DIGITAL.CSIC1
- DIGITAL.CSIC: Natural insecticides: Structure diversity, effects and structure-activity relationships. (csic.es)
Cannabinoids1
- The structure-activity relationships of cannabinoids discovered by researchers were discussed and reviewed by Raz Razdan in 1986. (drugscience.org)
Antibacterial1
- Other successful strategies are to combine existing antibacterial agents with other drugs as well as the development of improved diagnostic procedures that may lead to rapid identification of the causative pathogen and permit the use of antibacterial agents with a narrow spectrum of activity. (wiley.com)
Methods3
- Methods for relating structure to activity range from the simple, linear regression, through more complex aproaches such as partical least squares analyisis to the most complex, machine learning techniques such as neural networks. (oecd.org)
- These methods first identify a set of targets that are related to the target under consideration and then they employ various machine-learning techniques that utilize activity information from these targets in order to build the desired SAR model. (umn.edu)
- Building on the interest in this enzyme, structures of DHFR from several species have been determined by both X-ray crystallography and NMR methods. (pubmedcentralcanada.ca)
Hydroxyl1
- Attachment of esters at the C3 and/or C17β hydroxyl groups confers increased lipophilicity and hence depot activity when administered in oil via intramuscular injection . (wikipedia.org)