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MeSH Review:

Quantitative Structure-Activity Relationship

Amano, K. et al., Wei, D.B. et al., Björkroth, J.P. et al., Pratuangdejkul, J. et al., Suhre, W.M. et al., et al.

Choo, Choi, Ryu, Kim, Lee, Paeb, Koh, Recanatini, Cavalli, Hansch, Burden, Liu, Yang, Giolitti, Altamura, Bellucci, Giannotti, Meini, Patacchini, Rotondaro, Zappitelli, Maggi, Debnath, Vaya, Tamir,

Welcome! If you are familiar with the subject of this article, you can contribute to this open access knowledge base by deleting incorrect information, restructuring or completely rewriting any text. Read more.

Disease relevance of Quantitative Structure-Activity Relationship

Three-dimensional quantitative structure-activity relationship (3D-QSAR) models have been developed using comparative molecular field analysis (CoMFA) on a large data set (118 compounds) of diverse cyclic urea derivatives as protease inhibitors against the human immunodeficiency virus type 1 (HIV-1) [1].
Comparison of the QSAR for E. coli enzyme inhibition with that previously obtained for bovine enzyme offers the first general explanation for the great selectivity of the important antibacterial agent trimethoprim [2].
Inhibition of Lactobacillus casei thymidylate synthetase by 5-substituted 2'-deoxyuridylates. Preliminary quantitative structure-activity relationship [3].
Design, synthesis, testing, and quantitative structure-activity relationship analysis of substituted salicylaldehyde Schiff bases of 1-amino-3-hydroxyguanidine tosylate as new antiviral agents against coronavirus [4].
Comparative molecular field analysis (CoMFA) has been used as a three-dimensional quantitative structure-activity relationship (QSAR) method to correlate three different types of biological activity data with physicochemical properties of some clodronate ester analogues, which act as bone-resorption regulators in cell cultures and rats [5].

Psychiatry related information on Quantitative Structure-Activity Relationship

Considering the relevance of acetylcholinesterase inhibitors as potential agents for the treatment of the Alzheimer's disease, we have undertaken a comparative QSAR analysis aimed at individuating the physico-chemical properties governing the inhibitory activity of such compounds [6].

High impact information on Quantitative Structure-Activity Relationship

Cyclooxygenase (COX) inhibitors: a comparative QSAR study [7].
Comparative QSAR: angiotensin II antagonists [8].
Comparative QSAR study of tyrosine kinase inhibitors [9].
Our study represents an example of quantitative structure-activity relationship analysis of the activation process of a G protein-coupled receptor [10].
The quantitative structure-activity relationship technique was applied to data on the coronary vasoactivity of 68 adenosine analogs to identify the chemical features of this molecule that determine its vasoactivity [11].

Chemical compound and disease context of Quantitative Structure-Activity Relationship

The application of the method to QSAR is illustrated using data sets of compounds active at the benzodiazepine and muscarinic receptors as well as the data set of the toxicity of substituted benzenes to the ciliate, Tetrahymena Pyriformis [12].
We have developed quantitative structure-activity relationship (QSAR) models for 44 non-nucleoside HIV-1 reverse transcriptase inhibitors (NNRTIs) of the pyridinone derivative type [13].
A new quantitative structure-activity relationship (QSAR) technique combining the Free-Wilson method and constructed quantum chemical parameters was used to simulate the aqueous solubility (Sw), 1-octanol/water partition coefficient (Kow) of 14 new synthesized benzanilide derivatives and their 96 h acute toxicity (EC50) to Daphnia magna [14].
Cytotoxicity tests like the Neutral-Red Assay predominantly reflect non-specific toxicity, which can be modelled according to a log Pow dependent baseline QSAR [15].
An extensive QSAR study may help in determining the mode of action of Met in vivo and in vitro and provide a rational for its high insecticidal toxicity [16].

Biological context of Quantitative Structure-Activity Relationship

Modeling the benzodiazepine receptor binding site by the general three-dimensional structure-directed quantitative structure-activity relationship method REMOTEDISC [17].
Here, we report structure-activity relationships (SAR) and three-dimensional QSAR (3D-QSAR) studies of a library of 121 compounds including 5-HT analogs, harmanes, benzothiazoles, indanones, amphetamine derivatives and substrate-type 5-HT releasers, with the goal of identifying the structural determinants crucial for SERT uptake [18].
A quantitative structure-activity relationship for the reaction of xanthine oxidase with a homologous series of alpha, beta-unsaturated aldehydes, which are known to be products of lipid peroxidation, was investigated [19].
We characterized the electrophysiology, kinetics, and quantitative structure-activity relationship (QSAR) of the human concentrative nucleoside transporter 3 (hCNT3) expressed in Xenopus laevis oocytes by measuring substrate-induced inward currents using a two-microelectrode voltage-clamp system [20].
The hydrolysis of 29 phenyl hippurates (XPhOCOCH2NHC(=O)C6H5) by the cysteine protease actinidin has been studied and a quantitative structure-activity relationship (QSAR) has been formulated: log 1/Km = 0.74 sigma + 0.50 pi'3 + 0.24MR4 + 2.90 [21].

Anatomical context of Quantitative Structure-Activity Relationship

A three-dimensional quantitative structure-activity relationship (QSAR) model using comparative molecular field analysis (CoMFA) was constructed based on relative binding affinity (RBA) data from an estrogen receptor (ER) binding assay using calf uterine cytosol [22].
For seventeen 1,4-benzothiazine potassium channel openers, we performed binding studies in rat aortic smooth muscle cells and cardiomyocytes, compared their binding affinities with published relaxation data, and derived 3D-QSAR models using GRIND/ALMOND descriptors [23].
Previously, we have developed 3D-QSAR models of the blood-brain barrier (BBB) choline transporter, a transport system that may have utility as a vector for central nervous system drug delivery [24].
Effect of cholesterol on DMPC phospholipid membranes and QSAR model construction in membrane-interaction QSAR study through molecular dynamics simulation [25].
The 3D-QSAR study of quinolinediones which showed potent inhibitory effect on the acetylcholine induced vasorelaxation of rat aorta with the endothelium was conducted by CoMSIA [26].

Associations of Quantitative Structure-Activity Relationship with chemical compounds

One compound, 2-octynoic acid, was unique in both its quantitative structure-activity relationship analysis and reactivity [27].
To address this hypothesis, based upon our quantitative structure-activity relationship data, a total of 107 potential xenobiotic mimics were coupled to the lysine residue of the immunodominant 15 amino acid peptide of the PDC-E2 inner lipoyl domain and spotted on microarray slides [27].
The QSAR analysis supports the hypothesis of a free radical mechanism of action of sulphonylurea derivatives previously suggested for gliclazide [28].
This resulted in a quantitative structure activity relationship (QSAR), which enables the estimation of pKa values of individual hydroxyl moieties, also in hydroxyflavones for which these pKa values are not available [29].
The methods reviewed are qualitative and quantitative measurements of the estrogen-like activities of phytoestrogens, superposition analysis, docking analysis and quantitative structure-activity relationship (QSAR) models [30].

Gene context of Quantitative Structure-Activity Relationship

Quantitative structure-activity relationship of multidrug resistance reversal agents [31].
The software package Cerius(2) (Accelrys, San Diego, CA) was used to generate a descriptor-based, two-dimensional, quantitative structure-activity relationship (QSAR) to produce a model relating the affinity of hOCT2 to particular physicochemical features of substrate/inhibitor molecules (r(2) = 0.81) [32].
Inhibitory mode of 1,5-diarylpyrazole derivatives against cyclooxygenase-2 and cyclooxygenase-1: molecular docking and 3D QSAR analyses [33].
QSAR models for binding of estrogenic compounds to estrogen receptor alpha and beta subtypes [34].
Receptor-guided alignment-based comparative 3D-QSAR studies of benzylidene malonitrile tyrphostins as EGFR and HER-2 kinase inhibitors [35].

Analytical, diagnostic and therapeutic context of Quantitative Structure-Activity Relationship

New p-methylsulfonamido phenylethylamine analogues as class III antiarrhythmic agents: design, synthesis, biological assay, and 3D-QSAR analysis [36].
Crystallography, quantitative structure-activity relationships, and molecular graphics in a comparative analysis of the inhibition of dihydrofolate reductase from chicken liver and Lactobacillus casei by 4,6-diamino-1,2-dihydro-2,2-dimethyl-1-(substituted-phenyl)-s-triazine s [37].
Monocyclic human tachykinin NK-2 receptor antagonists as evolution of a potent bicyclic antagonist: QSAR and site-directed mutagenesis studies [38].
The QSAR recognizes 19/20 sequences (95.0%) within the ACC family and 12/17 (70.6%) of the control group sequences [39].
Reversed-phase thin-layer chromatography with RP-8, RP-18, and RP-18W stationary phases was used in quantitative structure-activity relationship (QSAR) studies of new antimycotic compounds [40].

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3D-QSAR study of bis-azaaromatic quaternary ammonium analogs at the blood-brain barrier choline transporter. Geldenhuys, W.J., Lockman, P.R., Nguyen, T.H., Van der Schyf, C.J., Crooks, P.A., Dwoskin, L.P., Allen, D.D. Bioorg. Med. Chem. (2005) [Pubmed]
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QSAR study of quinolinediones with inhibitory activity of endothelium-dependent vasorelaxation by CoMSIA. Choo, H.Y., Choi, S., Ryu, C.K., Kim, H.J., Lee, I.Y., Paeb, A.N., Koh, H.Y. Bioorg. Med. Chem. (2003) [Pubmed]
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Inhibitory mode of 1,5-diarylpyrazole derivatives against cyclooxygenase-2 and cyclooxygenase-1: molecular docking and 3D QSAR analyses. Liu, H., Huang, X., Shen, J., Luo, X., Li, M., Xiong, B., Chen, G., Shen, J., Yang, Y., Jiang, H., Chen, K. J. Med. Chem. (2002) [Pubmed]
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New p-methylsulfonamido phenylethylamine analogues as class III antiarrhythmic agents: design, synthesis, biological assay, and 3D-QSAR analysis. Liu, H., Ji, M., Luo, X., Shen, J., Huang, X., Hua, W., Jiang, H., Chen, K. J. Med. Chem. (2002) [Pubmed]
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