| HIV-1蛋白酶解聚型抑制剂的计算机辅助分子设计 |
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| 引用本文： | 黄流生,陶国新,李兰燕,迟翰林.HIV-1蛋白酶解聚型抑制剂的计算机辅助分子设计[J].药学学报,1999,34(5):353-357. |
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| 作者姓名： | 黄流生 陶国新 李兰燕 迟翰林 |
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| 作者单位： | 中国医学科学院、中国协和医科大学药物研究所,北京,100050 |
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| 摘 要： | 目的：探索性研究和设计HIV-1蛋白酶新型抑制剂—解聚型抑制剂。方法：计算机辅助药物设计的分子对接方法。结果：设计的一系列拟肽分子既可阻挠HIV-1 PR二聚体的组装，又可抑制酶的活性。其中，PP30可作为候选先导物。结论：解聚型抑制剂有望抑制突变的HIV-1 PR。
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| 关 键 词： | HIV-1蛋白酶 解聚型抑制剂 分子对接 分子设计 |
| 收稿时间： | 1998-06-25 |
| 修稿时间： | : 1998-06- |
COMPUTER-AIDED MOLECULAR DESIGN OF HIV-1 PROTEASE DISSOCIATIVE INHIBITORS |
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| Huang Liusheng,Tao Guoxin,Li Lanyan,Chi Hanlin.COMPUTER-AIDED MOLECULAR DESIGN OF HIV-1 PROTEASE DISSOCIATIVE INHIBITORS[J].Acta Pharmaceutica Sinica,1999,34(5):353-357. |
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| Authors: | Huang Liusheng Tao Guoxin Li Lanyan Chi Hanlin |
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| Abstract: | AIM: To study exploratively a new type of HIV1 protease inhibitors, dissociative inhibitors. METHODS: The docking algorithm of computeraided molecular design as described in this paper. RESULTS: A series of peptidomimetics have been designed, not only to act on the terminal segments to block the assembly of the HIV1 PR homodimer but also to act on the activesite residues to inhibit the activity of the enzyme. The molecule PP30, Nphenylacetyl3,4dihydroxy3methyl2aminobutyryl{3carbamylethyl6isoquinolyl3,4dihydroxy5aminohexanoyl]}4(2benzoimidazolyl)2aminobutyric acid, has the lowest interaction energy and may be a hopeful lead structure. CONCLUSION: Dissociative inhibitors are expected to inhibit the mutant HIV1 PR. |
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| Keywords: | HIV1 protease dissociative inhibitor DOCK program molecular design |
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