QSAR study on carbonic anhydrase inhibitors: water-soluble sulfonamides incorporating β-alanyl moieties, possessing long lasting-intra ocular pressure lowering properties—a molecular connectivity approach

Abstract

A QSAR study on a series of carbonic anhydrase (CA, EC 4.2.1.1) inhibitors, and more precisely on water-soluble sulfonamides incorporating β-alanyl moieties, possessing long lasting intra-ocular pressure lowering properties, was carried out using a series of distance-based topological indices. The regression analysis has shown that out of the pool of topological indices used, the 1χ (first-order Randic connectivity index) is the best one for modeling CA inhibitory properties against all three investigated isozymes, the cytosolic CA I, CA II and the membrane-bound CA IV, and that excellent results are obtained in multiparametric regressions. The results are critically discussed on the basis of statistical parameters.