Chemometric descriptors in modeling the carbonic anhydrase inhibition activity of sulfonamide and sulfamate derivatives

Abstract

The carbonic anhydrse inhibition activities of sulfonamide and sulfamate derivatives have been quantitatively expressed in terms of MOE descriptors representing the 2D-features of compounds following combinatorial protocol in multiple linear regression (CP-MLR). The derived QSAR models have shown that partially charged and polarized surface areas in particular ranges, hydrophobicity, connectivity, information content, van der Waals surface area of the pharmacophore and certain structural features such as the number of hydrogen and chlorine atoms, aromatic bonds of the molecules hold promise for rationalizing the different carbonic anhydrase inhibitory actions of titled compounds. The values, greater than 0.5 of parameters, r2p and r2m, ensures that the predictions are reliable and acceptable. The derived significant models in such chemometric descriptors may be used to synthesize new potential compounds and to decipher possible mode of actions of these compounds at the molecular level.