Study on the Biological Activity of 3-Aroyl-5-substituted Thiophene Derivatives Based on the CoMFA Method

• 作者: CAO Jing-Pei FENG Chang-Jun FENG Hui
• 来源期刊: 结构化学
• 年，卷（期）: 2020,（11）
• 所属期刊栏目: medicinal structural chemistry
• 页码范围: 1978-1984
• 页数: 7页
• 语种: 英文
• DOI: 10.14102/j.cnki.0254-5861.2011-2703

摘要

A three-dimensional quantitative structure-activity relationship (3D-QSAR) study was conducted to analyze the A1AR density (Bmax) of 56 3-aroyl-5-substituted thiophene derivatives (ASTDs) in human A1 Chinese hamster ovary (hA1CHO) membranes by the comparative molecular field analysis (CoMFA) method.A training set of 45 compounds was used to establish the predictive model,which was verified by the test set of 17 compounds containing template molecule and 5 newly designed molecules.The cross-validation (Rcv2) and non-cross-validation (R2) coefficients of the training set were 0.655 and 0.959,respectively.The model was used to predict the activities of the compounds of the training and test sets,and the results indicated that the models had strong stability and good prediction ability.According to model analysis,the contribution of steric and electrostatic fields was 51.4％ and 48.6％,respectively.Based on the 3D contour maps,five excellent ASTDs agonists were designed,which need to be further verified by biomedical experiments.