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ISSN 1000-6818CN 11-1892/O6CODEN WHXUEU
Acta Phys Chim Sin >> 2003,Vol.19>> Issue(12)>> 1108-1113     doi: 10.3866/PKU.WHXB20031203         中文摘要
Three Dimensional Quantitative Structure-activity Relationship of Dihydropyridine Derivatives
Ding Jun-Jie;Ding Xiao-Qin;Zhao Li-Feng;Chen Ji-Sheng
Beijing Institute of Pharmaceutical Chemistry, Beijing 102205
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Two minimum energy conformations of DHPs were obtained by molecular mechanics and quantum chemistry calculation. In the studies of 3D-QSAR,comparative molecular fields analysis (CoMFA) and comparative similarity indices analysis (CoMSIA) were applied using a data set of 43 DHPs of two-conformations. The results indicate that the models of two-conformations, investigated by the two kinds of 3D-QSAR techniques, are significant and have good predictability. The analysis of steric and electrostatic CoMFA and CoMSIA coefficients contour maps reveals the influence of the structures on biological activity and gives insights to the further design of highly active DHPs compounds.

Keywords: Dihydropyridine(DHP)   Calcium antagonist   3D-QSAR   CoMFA   CoMSIA  
Received: 2003-05-12 Accepted: 2003-07-25 Publication Date (Web): 2003-12-15
Corresponding Authors: Ding Xiao-Qin Email: dingxq@cetin.net.cn


Cite this article: Ding Jun-Jie;Ding Xiao-Qin;Zhao Li-Feng;Chen Ji-Sheng. Three Dimensional Quantitative Structure-activity Relationship of Dihydropyridine Derivatives[J]. Acta Phys. -Chim. Sin., 2003,19 (12): 1108-1113.    doi: 10.3866/PKU.WHXB20031203
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