Inhibition pattern of sulfamide-related compounds in binding to carbonic anhydrase isoforms I, II, VII, XII and XIV

被引：21

作者：

Gavernet, Luciana ^{[1
]}

Gonzalez Funes, Jose L. ^{[1
]}

Palestro, Pablo H. ^{[1
]}

Bruno Blanch, Luis E. ^{[1
]}

Estiu, Guillermina L. ^{[2
,3
]}

Maresca, Alfonso ^{[4
]}

Barrios, Ivana ^{[1
]}

Supuran, Claudiu T. ^{[4
]}

机构：

[1] Natl Univ La Plata, Dept Biol Sci, Fac Exact Sci, La Plata, Buenos Aires, Argentina

[2] Univ Notre Dame, Dept Chem & Biochem, Notre Dame, IN 46556 USA

[3] Univ Notre Dame, Ctr Rare & Neglected Dis, Notre Dame, IN 46556 USA

[4] Univ Florence, Lab Chim Bioinorgan, I-50019 Florence, Italy

来源：

BIOORGANIC & MEDICINAL CHEMISTRY | 2013年 / 21卷 / 06期

基金：

美国国家科学基金会;

关键词：

Carbonic anhydrase; Sulfamides; Docking; Molecular dynamic simulations; Inhibition pattern; CYTOSOLIC ISOZYME-I; ANTICONVULSANT ACTIVITY; ANTIEPILEPTIC DRUGS; DESIGN; AFFINITY; BRAIN; PH;

D O I：

10.1016/j.bmc.2012.10.048

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 set of sulfamides and sulfamates were synthesized and tested against several isoforms of carbonic anhydrase: CA I, CA II, CA VII, CA XII and CA XIV. The biological assays showed a broad range of inhibitory activity, and interesting results were found for several compounds in terms of activity (K-i < 1 mu m) and selectivity: some aromatic sulfamides are active against CA I, CA II and/or CA VII; while they are less active in CA XII and CA XIV. On the other hand, bulky sulfamides are selective to CA VII. To understand the origin of the different inhibitory activity against each isozyme we used molecular modeling techniques such as docking and molecular dynamic simulations. (C) 2012 Elsevier Ltd. All rights reserved.

引用

页码：1410 / 1418

页数：9

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