3D CoMFA, CoMSIA, topomer CoMFA and HQSAR studies on aromatic acid esters for carbonic anhydrase inhibitory activity

Molecular modelling studies [comparative molecular field analysis (CoMFA), comparative molecular similarity indices analysis (CoMSIA), topomer CoMFA and hologram quantitative structure-activity relationship (HQSAR)] have been performed on the series of 28 molecules belonging to the series of aromatic acid ester derivatives for their carbonic anhydrase inhibitory activity. The model exhibited good correlation coefficient (r(2)) and cross-validated correlation coefficient (q(2)) for CoMFA, CoMSIA and HQSAR methods. On the basis of the findings from all these studies, a structure-activity relationship was established. Copyright (c) 2013 John Wiley & Sons, Ltd.