Acta Phys. -Chim. Sin. ›› 2003, Vol. 19 ›› Issue (12): 1108-1113.doi: 10.3866/PKU.WHXB20031203

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Three Dimensional Quantitative Structure-activity Relationship of Dihydropyridine Derivatives

Ding Jun-Jie;Ding Xiao-Qin;Zhao Li-Feng;Chen Ji-Sheng   

  1. Beijing Institute of Pharmaceutical Chemistry, Beijing 102205
  • Received:2003-05-12 Revised:2003-07-25 Published:2003-12-15
  • Contact: Ding Xiao-Qin

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 words: Dihydropyridine(DHP), Calcium antagonist, 3D-QSAR, CoMFA, CoMSIA