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Acta Physico-Chimica Sinica  2003, Vol. 19 Issue (12): 1108-1113    DOI: 10.3866/PKU.WHXB20031203
Article     
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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Abstract  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.

Key wordsDihydropyridine(DHP)      Calcium antagonist      3D-QSAR      CoMFA      CoMSIA     
Received: 12 May 2003      Published: 15 December 2003
Corresponding Authors: Ding Xiao-Qin     E-mail: 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. Acta Physico-Chimica Sinica, 2003, 19(12): 1108-1113.

URL:

http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/10.3866/PKU.WHXB20031203     OR     http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/Y2003/V19/I12/1108

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