MOLECULAR FIELD-BASED QSAR STUDIES AND DOCKING ANALYSIS OF MERCAPTOQUINAZOLINONE BENZENE SULFONAMIDE DERIVATIVES AGAINST hCA XII

Abstract

Selective targeting of the tumor-associated hCA XII isozyme is a promising strategy to obtain effective and safer agents in cancer therapy. A series of mercapto-quinazolinone benzene sulfonamide derivatives were subjected to molecular field analysis to derive 3D-QSAR models. Structural properties such as physicochemical, topological, electro-topological, and quantum-chemical descriptors were calculated using the Molecular Design Suite of V-life MDS 4.6 Software. The contour map generated from the SA-kNN model explains the significance of electrostatic and steric descriptors for hCA XII binding interaction. Molecular docking studies favored structural insights in association with QSAR. Most interacting residues Asn67, Gln92, Thr199 and His119 stabilized the compounds in the active pocket. The results suggest structural insights as well as highlight the key binding features of mercaptoquinazolinone benzene sulfonamide derivatives against hCA XII which can be utilized for the design and development of potent leads.