| γ-分泌酶抑制剂的药效团模型构建 |
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| 引用本文： | 鄢浩,姜凤超.γ-分泌酶抑制剂的药效团模型构建[J].物理化学学报,2006,22(3):359-364. |
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| 作者姓名： | 鄢浩 姜凤超 |
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| 作者单位： | School of Pharmacy, Tongji Medical College of Huazhong Science & Techology University, Wuhan 430030, P. R. China |
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| 摘 要： | 利用Catalyst软件系统, 选择具有较高体外抑制活性的苯并二氮(艹卓)类化合物作为训练集, 经计算机建模, 构象优化, 由Catalyst系统构建出药效团模型. 并结合γ-分泌酶的作用机制等因素, 筛选出一个含有一个芳环中心, 一个疏水中心和两个氢键受体的具有较好预测能力(RMS=0.366343, Correl=0.95535, Weight=1.17389, Config=18.8671)的药效团模型. 该模型的建立有助于设计及合成新型结构的γ-分泌酶抑制剂.
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| 关 键 词： | 阿尔茨海默病 计算机辅助药物设计 γ-分泌酶抑制剂 药效团 |
| 收稿时间： | 2005-08-09 |
| 修稿时间： | 2005-10-07 |
Pharmacophore Model Construction of γ-secretase Inhibitor |
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| YAN,Hao,JIANG,Feng-Chao.Pharmacophore Model Construction of γ-secretase Inhibitor[J].Acta Physico-Chimica Sinica,2006,22(3):359-364. |
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| Authors: | YAN Hao JIANG Feng-Chao |
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| Institution: | School of Pharmacy, Tongji Medical College of Huazhong Science & Techology University, Wuhan 430030, P. R. China |
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| Abstract: | The pharmacophore model of γ-secretase inhibitors was established by the Catalyst software with the training set of Benzodiazepine-based γ-secretase inhibitors. Based on the action mechanism and the known structure-activity relationship, a fitting pharmacophore model (RMS=0.366343, Correl=0.95535, Weight=1.17389, Config=18.8671) including two hydrogen-bonding acceptors, an aliphatic hydrophobic core and an aromatic ring center, was confirmed. This pharmacophore model will contribute to the design and synthesis of new-type γ-secretase inhibitors. |
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| Keywords: | Alzheimer′s disease Computer-aided drug design γ-secretase inhibitor Pharmaophore |
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