Structure-based virtual screening for glycosyltransferase51

被引：23
|
作者：
Yang, Min [1 ]
Zhou, Lu [1 ]
Zuo, Zhili [2 ]
Tang, Xiangyang [3 ]
Liu, Jian [1 ]
Ma, Xiang [1 ]
机构：
[1] Sichuan Univ, Dept Pharmaceut Engn, Coll Chem Engn, Chengdu 610064, Peoples R China
[2] Singapore Polytech, Ctr Biomed & Life Sci, Singapore, Singapore
[3] SE Univ Nationalities, Coll Comp Sci, Chengdu, Peoples R China
来源：
MOLECULAR SIMULATION | 2008年 / 34卷 / 09期
关键词：
glycosyltransferase(51); virtual screening; docking; Surflex-Dock; FlexX-Pharm;
D O I：
10.1080/08927020802301904
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Glycosyltransferase is an essential and easily accessible drug target for antibiotic-resistance. The crystal structures of glycosyltransferase (GT(51)) provide us with the chance to develop new antibiotics that interrupt a yet unexplored molecular target. Based on the crystal structure of GT(51), we have carried out computational screening of GT(51) in order to look for novel GT(51) inhibitors. The present study was accomplished by using advance docking and scoring methodology. It is the first example of virtual screening of GT(51) inhibitors. Two docking procedures (Surflex-Dock and FlexX-Pharm dockings) were applied and nine novel potential leads are proposed after thorough examination by a combination of methods.
引用
收藏
页码：849 / 856
页数：8
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