Open AccessMOLECULAR FIELD-BASED QSAR STUDIES AND DOCKING ANALYSIS OF MERCAPTOQUINAZOLINONE BENZENE SULFONAMIDE DERIVATIVES AGAINST hCA XII
Author(s) -
Pushparathinam Gopinath,
M. Kathiravan
Publication year - 2022
Publication title -
rasayan journal of chemistry/rasayan journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.281
H-Index - 22
eISSN - 0976-0083
pISSN - 0974-1496
DOI - 10.31788/rjc.2022.1516767
Subject(s) - quantitative structure–activity relationship , steric effects , chemistry , docking (animal) , computational chemistry , stereochemistry , molecular descriptor , molecular model , combinatorial chemistry , computational biology , biology , medicine , nursing
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.