quantitative structure activity relationship (qsar) studies on carbonic anhydrase inhibitors: a case of 5-substituted 3- thiophenesulfonamide

Research Article
Ruchi Sharma and Hemant Gaur
Molecular modeling, QSAR, Carbonic Anhydrase activity, Inhibitory concentration activity

K. Chow and co-workers ( European J. Of Med., Chem., 3, 31, 1996) have been observed that carbonic anhydrase inhibitors have been successfully used in the control of IOP ( Intra Ocular Pressure) associated with glaucoma. With their ongoing interest in glaucoma therapy synthesized 5- Substituted 3- Thiophene Sulfonamide possessing potential carbonic anhydrase inhibitory effect. However till date no structure-activity relationship study has been made on this set of compounds. We have therefore, undertaken this task. A quantitative structure activity relationship ( QSAR ) study on a series of 5- Substituted 3- Thiophene Sulfonamide and their Carbonic anhydrase inhibitors ( CA Is ) activity was made using various combinations of electronic and topological parameters. Several statistically significant regression expressions were obtained using multiple regression analysis.These regressions may be considered as mathematically models for investigating (CA II ) activity of the compounds under present study.

Here we have used molecular descriptors like Wiener index (W), Branching index (B), Balban index (J), Szeged index (Sz). It was observed that upon introduction of indicator parameters statistically excellent models are obtained. The predictive power of the models was examined using a Cross – Validation method. The extended branching play a dominant role in the exhibition of Inhibitory concentration activity of the compounds used