| HDAC对接研究:苯甲酰胺类抑制剂结合方式推测 |
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| 引用本文： | 谢爱华,李伯玉,廖晨钟,李志斌,鲁先平,石乐明,周家驹.HDAC对接研究:苯甲酰胺类抑制剂结合方式推测[J].物理化学学报,2004,20(6):569-572. |
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| 作者姓名： | 谢爱华 李伯玉 廖晨钟 李志斌 鲁先平 石乐明 周家驹 |
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| 作者单位： | Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100080;1.Chipscreen Biosciences, Limited, Shenzhen 518057 |
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| 基金项目： | 国家高技术研究发展规划(863)基金(2002AA234041,2002AA234021,2002AA104270)资助项目~~ |
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| 摘 要： | 通过计算机模拟的对接过程研究，发现了MS-275— 一种苯甲酰胺类的组蛋白去乙酰酶（HDAC）抑制剂与酶的可能的全新结合方式.这种结合方式与已经阐明的组蛋白去乙酰酶类似蛋白（HDLP）与曲古柳菌素A(trichostatin A, TSA)和suberoylanilide hydroxamic acid(SAHA)形成的复合物晶体结构中配体与酶的作用方式完全不同.从对接结果看，MS-275的作用靶点在酶活性口袋的最狭窄部位，而不是直接作用于锌离子.这似乎能够解释MS-275的低毒性特点，并且为设计和筛选全新的HDAC抑制剂提供了新思路.
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| 关 键 词： | 组蛋白去乙酰酶（HDAC） 组蛋白去乙酰酶类似蛋白（HDLP） 曲古柳菌素A(TSA) 对接 MS-275 |
| 收稿时间： | 2004-02-24 |
| 修稿时间： | 2004-03-23 |
Docking Study of HDAC Implication for Benzamide Inhibitors Binding Mode |
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| Abstract.Docking Study of HDAC Implication for Benzamide Inhibitors Binding Mode[J].Acta Physico-Chimica Sinica,2004,20(6):569-572. |
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| Authors: | Abstract |
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| Institution: | Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100080;1.Chipscreen Biosciences, Limited, Shenzhen 518057 |
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| Abstract: | The paper proposed a possible binding mode of MS-275, a benzamide histone deacetylase(HDAC) inhibitor, to HDAC by intensive docking study. This binding mode is different from those observed in the crystal structure of complexes formed by a histone deacetylase-like protein (HDLP) with trichostatin A(TSA) or suberoylanilide hydroxamic acid (SAHA). The docking result implicates that the main target of MS-275 is the narrowest part of HDAC active pocket. It seems to be able to explain the low toxicity of MS-275 and provides new insights on the design of novel HDAC inhibitors. |
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| Keywords: | Histone deacetylase(HDAC) Histone deacetylase like protein(HDLP) Trichostatin A(TSA) Docking MS-275 |
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