Abstract

Comparative molecular field analysis (CoMFA) was carried out on Carbonic anhydrase inhibitor hCA IX- tumor-associated (Hypoxia). Database contains a series of aromatic benzene sulfonamides incorporating 1, 3, 5-triazine moieties derivative. This study correlates the inhibitory activities of structurally related 1, 3, 5-triazine moiety derivatives derived to Tripos standard in CoMFA. The data base alignment conformation yielded good predictive CoMFA model (r2cv = 0.82, F-value = 460.320, r2pred = 0.787 with five components). The contour maps obtained from 3D - QSAR studies were appraised for the activity trends of the molecules analyzed. The result indicates that the steric and electrostatic features play a significant role in the carbonic anhydrase inhibition activity and potency of these compounds. The data generated from the present study can be used as putative pharmacophore in the design of novel, potent and selective hCA IX inhibitors.

Keywords: Carbonic anhydrase inhibitor, CoMFA, 3D-QSAR, hCA IX, 1,3,5-triazine, Candida albicans, conformation, a-CA isozymes, pharmacophore, mitochondrial forms, tumor, Escherichia coli, ureagenesis, tumor microenvironment