物理化学学报 >> 2007, Vol. 23 >> Issue (11): 1815-1820.doi: 10.3866/PKU.WHXB20071131

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p53-MDM2结合抑制剂药效团模型的构建

盛荣; 胡纯琦; 黄文海; 胡永洲   

  1. 浙江大学-巴黎高等师范学院药物化学联合实验室, 浙江大学药学院, 杭州 310058
  • 收稿日期:2007-05-09 修回日期:2007-06-06 发布日期:2007-11-01
  • 通讯作者: 胡永洲 E-mail:huyz@zjuem.zju.edu.cn

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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摘要： 采用Catalyst软件, 选择5类共24个p53-MDM2结合抑制剂作为训练集, 经计算机建模、构象优化, 由Catalyst系统构建出药效团模型, 并对药效团进行有效性分析, 结合已知的p53-MDM2结合抑制剂的结构信息, 筛选得到含有一个芳环中心、三个疏水中心和一个氢键受体的具有较好预测能力(Correl=0.941, Config=17.530, 吟cost=150.830)的药效团模型.

关键词: p53-MDM2结合抑制剂, 药效团模型, Catalyst软件

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