QSAR study on benzenesulphonamide carbonic anhydrase inhibitors: topological approach using Balaban index

Abhilash Thakur; Mamta Thakur; Padmakar V Khadikar; Claudiu T Supuran; Purushottam Sudele

doi:10.1016/j.bmc.2003.10.058

QSAR study on benzenesulphonamide carbonic anhydrase inhibitors: topological approach using Balaban index

Bioorg Med Chem. 2004 Feb 15;12(4):789-93. doi: 10.1016/j.bmc.2003.10.058.

Authors

Abhilash Thakur¹, Mamta Thakur, Padmakar V Khadikar, Claudiu T Supuran, Purushottam Sudele

Affiliation

¹ Department of Chemistry, Bhopal Institute of Technology and Science, Bhopal, India.

PMID: 14759739
DOI: 10.1016/j.bmc.2003.10.058

Abstract

QSAR study on benzenesulphonamide carbonic anhydrase inhibitors has been made using the most discriminatory Balaban index (J). The regression analysis has shown that even in monoparametric regression this index gave excellent results. Furthermore, using the combination of the Balaban Index (J) with the first-order Randic connectivity index ((1)chi) and indicator parameters, tremendous improvement in the statistics has been observed. The results are critically discussed on the basis of regression data and cross-validation parameters.

MeSH terms

Benzenesulfonamides
Carbonic Anhydrase Inhibitors / chemistry*
Carbonic Anhydrase Inhibitors / pharmacology*
Carbonic Anhydrases / metabolism*
Molecular Structure
Quantitative Structure-Activity Relationship*
Sulfonamides / chemistry*
Sulfonamides / pharmacology

Substances

Carbonic Anhydrase Inhibitors
Sulfonamides
Carbonic Anhydrases