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基于组蛋白甲基转移酶DOT1L的虚拟筛选 被引量：1

Virtual Screening Based on the Histone Methyltransferase DOT1L
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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. 4825 S-adenosine analogues from ZINC database with a similarity of 80% were docked into the active site of histone methyltransferase DOT1 L by Sybyl / Sur Flex. 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 DOT1 L was discussed and may serve as an important reference for drug design.
作者 王强 廖若水 朱乃甫 聂全登 肖新才
机构地区 中南民族大学药学院
出处 《中南民族大学学报（自然科学版）》 CAS 北大核心 2015年第1期52-55,共4页 Journal of South-Central University for Nationalities：Natural Science Edition
基金 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)
关键词 甲基转移酶DOT1L 抑制剂 虚拟筛选 histone methyltransferase DOT1L inhibitors virtual screening
分类号 TQ031.2 [化学工程]
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参考文献8

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二级参考文献58

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中南民族大学学报（自然科学版）
2015年 第1期

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