Ligand-based and structure-based virtual screening to identify carbonic anhydrase IX inhibitors

被引：9

作者：

Thiry, Anne ^{[1
]}

Ledecq, Marie ^{[1
]}

Cecchi, Alessandro ^{[2
]}

Frederick, Raphael ^{[1
]}

Dogne, Jean-Michel ^{[1
]}

Supuran, Caudiu T. ^{[2
]}

Wouters, Johan ^{[1
]}

Masereel, Bernard ^{[1
]}

机构：

[1] Univ Namur, FUNDP, Drug Design & Discovery Ctr, B-5000 Namur, Belgium

[2] Univ Florence, Chim Bioorgan Lab, I-50019 Florence, Italy

来源：

BIOORGANIC & MEDICINAL CHEMISTRY | 2009年 / 17卷 / 02期

关键词：

Carbonic anhydrase; Sulfonamides; Pharmacophore; Virtual screening; ISOZYME-IX; SULFONAMIDES; CANCER; DESIGN; ZINC;

D O I：

10.1016/j.bmc.2008.11.071

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

A three-dimensional pharmacophore model of CA IX inhibitors was generated and used to screen the ZINC database of commercially available compounds. The hits were docked in a CA IX homology model. By visualizing the binding mode and score of these compounds, six derivatives were selected and evaluated for their inhibitory potency against CA IX. A highly active CA IX inhibitor was identified which may be used as a lead to design novel such derivatives. (C) 2008 Elsevier Ltd. All rights reserved.

引用

页码：553 / 557

页数：5

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