角鲨烯合成酶抑制剂的高通量虚拟筛选

J4 ›› 2012, Vol. 50 ›› Issue (02): 361-364.

角鲨烯合成酶抑制剂的高通量虚拟筛选

詹冬玲¹, 韩葳葳², 刘景圣¹

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

收稿日期:2011-08-08 出版日期:2012-03-26 发布日期:2012-03-21
通讯作者: 刘景圣 E-mail:liujs1007@vip.sina.com.cn

HighThroughout Screening with Computer of a NewInhibitor of Human Squalene Synthase

ZHAN Dongling¹, HAN Weiwei², LIU Jingsheng¹

1. College of Food Science and Engineering, Jilin Agricultural University, Changchun 130118, China|2. Key Laboratoryfor Molecular Enzymology and Engineering of Ministry of Education, Jilin University, Changchun 130012, China

Received:2011-08-08 Online:2012-03-26 Published:2012-03-21
Contact: LIU Jingsheng E-mail:liujs1007@vip.sina.com.cn

摘要/Abstract

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.

关键词: 角鲨烯合成酶；高通量虚拟筛选；分子对接；抑制剂

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 zinc_8442249) is a better inhibitor than CP320473. Lys52 is important in inhibition as it forms a hydrogen bond.

Key words: squalene synthase, highthroughout screening； docking, inhibitor

中图分类号:

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]. J4, 2012, 50(02): 361-364.

DAN Dong-Ling, HAN Wei-Wei, LIU Jing-Ku. HighThroughout Screening with Computer of a NewInhibitor of Human Squalene Synthase[J]. J4, 2012, 50(02): 361-364.