| 角鲨烯合成酶抑制剂的高通量虚拟筛选 |
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| 引用本文： | 詹冬玲,韩葳葳,刘景圣.角鲨烯合成酶抑制剂的高通量虚拟筛选[J].吉林大学学报(理学版),2012,50(2):361-364. |
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| 作者姓名： | 詹冬玲 韩葳葳 刘景圣 |
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| 作者单位： | 1. 吉林农业大学 食品科学与工程学院, 长春 130118； 2. 吉林大学 分子酶学工程教育部重点实验室, 长春 130012 |
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| 基金项目： | 国家自然科学基金(批准号:31070638);吉林省自然科学基金(批准号:201015109) |
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| 摘 要： | 以SQS抑制剂CP 320473为先导物, 在60%结构相似性的基础上, 先通过AutoDock Vina软件进行分子对接, 再选取结合能量最低的新化合物进行分
子对接研究. 结果表明： zinc_8442249比先导化合物CP 320473的抑制效果更好； SQS活性位点的Lys52通过与氢键与抑制剂结合, 在抑制过程中具有重要作用.
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| 关 键 词： | 角鲨烯合成酶 高通量虚拟筛选 分子对接 抑制剂 |
| 收稿时间： | 2011-08-08 |
High-Throughout Screening with Computer of a New Inhibitor of Human Squalene Synthase |
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| ZHAN Dong-ling,HAN Wei-wei,LIU Jing-sheng.High-Throughout Screening with Computer of a New Inhibitor of Human Squalene Synthase[J].Journal of Jilin University: Sci Ed,2012,50(2):361-364. |
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| Authors: | ZHAN Dong-ling HAN Wei-wei LIU Jing-sheng |
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| Institution: | 1. College of Food Science and Engineering, Jilin Agricultural University, Changchun 130118, China|2. Key Laboratoryfor Molecular Enzymology and Engineering of Ministry of Education, Jilin University, Changchun 130012, China |
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| Abstract: | On the basis of a structural similarity of 60%,we took the SQS inhibitor CP-320473 as a lead compound to perform molecular docking by AutoDock Vina.In the end,the new compound with the lowest binding energy with SQS was selected for further investigation.The docking results show that the new compound（named zinc8442249） is a better inhibitor than CP-320473.Lys52 is important in inhibition as it forms a hydrogen bond. |
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| Keywords: | squalene synthase high-throughout screening docking inhibitor |
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