Comparative 3D QSAR study on β1-, β2-, and β3-adrenoceptor agonists

被引：0
作者：
P. Senthil Kumar
Prasad V. Bharatam
机构：
[1] National Institute of Pharmaceutical Education and Research,Department of Medicinal Chemistry
[2] (NIPER),undefined
来源：
Medicinal Chemistry Research | 2010年 / 19卷
关键词：
β-Adrenoceptor; G-protein-coupled receptor; 3D-QSAR; Comparative molecular field analysis; Structure–activity relationships; Antiobesity;
D O I：
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学科分类号：
摘要：
A quantitative structure–activity relationship study of tryptamine-based derivatives of β1-, β2-, and β3-adrenoceptor agonists was conducted using comparative molecular field analysis (CoMFA). Correlation coefficients (cross-validated r2) of 0.578, 0.595, and 0.558 were obtained for the three subtypes, respectively, in three different CoMFA models. All three CoMFA models have different steric and electrostatic contributions, implying different requirements inside the binding cavity. The CoMFA coefficient contour plots of the three models and comparisons among these plots provide clues regarding the main chemical features responsible for the biological activity variations and also result in predictions which correlate very well with the observed biological activity. Based on the analysis, a summary regeospecific description of the requirements for improving β-adrenoceptor subtype selectivity is given.
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页码：1121 / 1140
页数：19
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