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

页码：849 / 856

页数：8

共 50 条

[1] Structure-based virtual screening for glycosyltransferase51 (vol 34, pg 849, 2008)
Yang, Min
Zhou, Lu
Zuo, Zhili
Tang, Xiangyang
Liu, Jian
Ma, Xiang
MOLECULAR SIMULATION, 2009, 35 (05) : 431 - 431
[2] Structure-Based Pharmacophores for Virtual Screening
Loewer, Martin
Proschak, Ewgenij
MOLECULAR INFORMATICS, 2011, 30 (05) : 398 - 404
[3] Structure-based virtual screening: an overview
Lyne, PD
DRUG DISCOVERY TODAY, 2002, 7 (20) : 1047 - 1055
[4] Structure-based virtual ligand screening
Villoutreix, Bruno O.
CURRENT PROTEIN & PEPTIDE SCIENCE, 2006, 7 (05) : 367 - 367
[5] Emerging Topics in Structure-Based Virtual Screening
Giulio Rastelli
Pharmaceutical Research, 2013, 30 : 1458 - 1463
[6] Virtual screening in structure-based drug discovery
Barril, X
Hubbard, RE
Morley, SD
MINI-REVIEWS IN MEDICINAL CHEMISTRY, 2004, 4 (07) : 779 - 791
[7] The Science and Art of Structure-Based Virtual Screening
Zhao, Hongtao
ACS MEDICINAL CHEMISTRY LETTERS, 2024, 15 (04): : 436 - 440
[8] Emerging Topics in Structure-Based Virtual Screening
Rastelli, Giulio
PHARMACEUTICAL RESEARCH, 2013, 30 (05) : 1458 - 1463
[9] Challenges and advances in structure-based virtual screening
Yuriev, Elizabeth
FUTURE MEDICINAL CHEMISTRY, 2014, 6 (01) : 5 - 7
[10] Structure-Based Virtual Screening: Successes and Pitfalls
Lima, Adenilson G.
Penteado, Andre B.
de Jesus, Jullyane G.
de Paula, Vanessa J. R.
Ferraz, Witor R.
Trossini, Gustavo H. G.
JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY, 2024, 35 (10)

← 1 2 3 4 5 →