Acta Phys. -Chim. Sin. ›› 2007, Vol. 23 ›› Issue (11): 1815-1820.doi: 10.3866/PKU.WHXB20071131

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Pharmacophore Model Construction of p53-MDM2 Binding Inhibitors

SHENG Rong; HU Chun-Qi; HUANG Wen-Hai; HU Yong-Zhou   

  1. Zhejiang University-Ecole Normale Superieure Joint Laboratory of Medicinal Chemistry, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, P. R. China
  • Received:2007-05-09 Revised:2007-06-06 Published:2007-11-01
  • Contact: HU Yong-Zhou E-mail:huyz@zjuem.zju.edu.cn

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Abstract: The pharmacophore model of p53-MDM2 binding inhibitors was established by the Catalyst software with the training set of 24 inhibitors containing 5 different kinds of structures. Based on the information of p53-MDM2 binding structure, a fitting pharmacophore model (Correl=0.941, Config=17.530, ⊿cost=150.830) including one hydrogen-bonding acceptor, one aromatic ring center and three aliphatic hydrophobic cores was confirmed. The pharmacophore model could be used to screen new lead compound of p53-MDM2 binding inhibitor.

Key words: p53-MDM2 binding inhibitor, Pharmacophore model, Catalyst software