| 基于组蛋白甲基转移酶DOT1L的虚拟筛选 |
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| 引用本文： | 王 强,廖若水,朱乃甫,聂全登,肖新才.基于组蛋白甲基转移酶DOT1L的虚拟筛选[J].中南民族大学学报(自然科学版),2015(1):52-55. |
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| 作者姓名： | 王 强 廖若水 朱乃甫 聂全登 肖新才 |
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| 作者单位： | 中南民族大学 药学院，武汉 430074 |
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| 基金项目： | 国家自然科学基金青年资助项目(21102185）；国家科技支撑计划资助项目(2012BA127B06)；中南民族大学教学研究资助项目(YJYX11020) |
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| 摘 要： | 在ZINC数据库中筛选了基于80%相似性的4825个S-腺苷类似物,通过Sybyl/Sur Flex模块与组蛋白甲基转移酶DOT1L的活性位点进行了分子对接.将分值在12.0分以上的40个化合物作为中靶化合物,分析讨论了中靶化合物与组蛋白甲基转移酶DOT1L的相互作用模式,为药物设计提供了重要的参考价值.
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| 关 键 词： | 甲基转移酶DOT1L 抑制剂 虚拟筛选 |
Virtual Screening Based on the Histone Methyltransferase DOT1L |
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| Wang Qiang;Liao Ruoshui;Zhu Naifu;Nie Quandeng;Xiao Xincai.Virtual Screening Based on the Histone Methyltransferase DOT1L[J].Journal of South-Central Univ for,2015(1):52-55. |
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| Authors: | Wang Qiang;Liao Ruoshui;Zhu Naifu;Nie Quandeng;Xiao Xincai |
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| Institution: | Wang Qiang;Liao Ruoshui;Zhu Naifu;Nie Quandeng;Xiao Xincai;College of Pharmacy,South-Central University for Nationalities; |
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| Abstract: | 4825 S-adenosine analogues from ZINC database with a similarity of 80% were docked into the active site of histone methyltransferase DOT1L by Sybyl/SurFlex. 40 hits with the score higher than 12.0 were picked up from the virtual screening. The interaction model between the hits and histone methyltransferase DOT1L was discussed and may serve as an important reference for drug design. |
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| Keywords: | histone methyltransferase DOT1L inhibitors virtual screening |
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