| p53-MDM2结合抑制剂药效团模型的构建 |
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| 引用本文： | 盛荣,胡纯琦,黄文海,胡永洲.p53-MDM2结合抑制剂药效团模型的构建[J].物理化学学报,2007,23(11):1815-1820. |
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| 作者姓名： | 盛荣 胡纯琦 黄文海 胡永洲 |
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| 作者单位： | Zhejiang University-Ecole Normale Superieure Joint Laboratory of Medicinal Chemistry, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, P. R. China |
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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.
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| 关 键 词： | p53-MDM2结合抑制剂 药效团模型 Catalyst软件 |
| 收稿时间： | 2007-05-09 |
| 修稿时间： | 2007-05-09 |
Pharmacophore Model Construction of p53-MDM2 Binding Inhibitors |
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| SHENG Rong,HU Chun-Qi,HUANG Wen-Hai,HU Yong-Zhou.Pharmacophore Model Construction of p53-MDM2 Binding Inhibitors[J].Acta Physico-Chimica Sinica,2007,23(11):1815-1820. |
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| Authors: | SHENG Rong HU Chun-Qi HUANG Wen-Hai HU Yong-Zhou |
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| Affiliation: | Zhejiang University-Ecole Normale Superieure Joint Laboratory of Medicinal Chemistry, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, P. R. China |
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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. |
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| Keywords: | p53-MDM2 binding inhibitor Pharmacophore model Catalyst software |
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