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.

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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

Abstract

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

CLC Number:

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.

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

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