Discovery of new potent inhibitors for carbonic anhydrase IX by structure-based virtual screening

被引：9

作者：

Wang, Liyan ^{[1
]}

Yang, Chunmei ^{[1
]}

Lu, Weiqiang ^{[1
]}

Liu, Li ^{[1
]}

Gao, Rui ^{[1
]}

Liao, Sha ^{[1
]}

Zhao, Zhenjiang ^{[1
]}

Zhu, Lili ^{[1
]}

Xu, Yufang ^{[1
]}

Li, Honglin ^{[1
]}

Huang, Jin ^{[1
]}

Zhu, Weiping ^{[1
]}

机构：

[1] E China Univ Sci & Technol, Sch Pharm, Shanghai Key Lab New Drug Design, State Key Lab Bioreactor Engn,Shanghai Key Lab Ch, Shanghai 200237, Peoples R China

来源：

BIOORGANIC & MEDICINAL CHEMISTRY LETTERS | 2013年 / 23卷 / 12期

基金：

中国国家自然科学基金;

关键词：

Virtual screening; Molecular docking; Carbonic anhydrase inhibitors; Sulfonamides; PRESSURE-LOWERING AGENTS; ISOZYME-IX; AROMATIC/HETEROCYCLIC SULFONAMIDES; MOIETIES; TAIL;

D O I：

10.1016/j.bmcl.2013.04.048

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

Through structure-based virtual screening, some dozen of benzene sulfonamides with novel scaffolds are identified as potent inhibitors against carbonic anhydrase (CA) IX with IC50 values ranging from 2.86 to 588.34 nM. Among them, compounds 1 and 9 show high selectivity against tumor-target CA IX over CA II (the selectivity ratios are 21.3 and 136.6, respectively). The possible binding poses of hit compounds are also explored and the selectivity is elucidated by molecular docking simulations. The hit compounds discovered in this work would provide novel scaffolds for further hit-to-lead optimization. (C) 2013 Elsevier Ltd. All rights reserved.

引用

页码：3496 / 3499

页数：4

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