QSAR study using topological indices for inhibition of carbonic anhydrase II by sulfanilamides and Schiff bases

被引：36

作者：

Balaban, Alexandru T. ^{[1
]}

Basak, Subhash C. ^{[2
]}

Beteringhe, Adrian ^{[3
]}

Mills, Denise ^{[2
]}

Supuran, Claudiu T. ^{[4
]}

机构：

[1] Texas A&M Univ, Galveston, TX USA

[2] Univ Minnesota, Nat Resources Res Inst, Duluth, MN 55811 USA

[3] Acad Romana, Inst Phys Chem, Bucharest, Romania

[4] Univ Florence, Dept Chem, Lab Bioinorgan Chem, Florence, Italy

来源：

MOLECULAR DIVERSITY | 2004年 / 8卷 / 04期

关键词：

carbonic anhydrase inhibitors; Molecular descriptors; QSAR; Schiff bases; Sulphonamides;

D O I：

10.1023/B:MODI.0000047516.97952.f4

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 QSAR study of two sets of carbonic anhydrase inhibitors is presented using a variety of molecular descriptors including topological indices. The first set consists of 29 benzenesulphonamides, and the second set includes 35 sulphanilamide Schiff bases. Two regression methodologies have been used involving ridge regression and the CODESSA program, and their results are compared with those of previous QSAR studies. Good correlations were found for the former set, and less satisfactory results for the latter set when the number of molecular descriptors is kept below five.

引用

页码：401 / 412

页数：12

共 59 条

[1] Quantitative structure-activity relationship study on sulfanilamide Schiff's bases: Carbonic Anhydrase (CA) inhibitors [J].