DOI: 10.14704/nq.2022.20.8.NQ44477

COMPUTER AIDED IDENTIFICATION OF BIPYRAZOLE AND TETRAZOLE DERIVATIVES AS POSSIBLE BTK INHIBITORS

SERAVANA KUMAR P V M, Dr. ADIMULAM YESU BABU

Abstract

Bruton’sTyrosine Kinase(BTK)has been regarded as target for the treatment of Rheumatoid Arthritis (RA), multiplesclerosis and B-cell malignancies.Among different Tec family of kinases,BTK is the one associated with pathogenesis in humans. Several BTK inhibitors were evolved consisting of reversible and covalent irreversible ones. Despite the discovery of several inhibitors to treat RA, research is continually growing to develop diverse pharmacophoric groups as BTK inhibitors. Hence, in this paper we report computer-aided virtual screening analysis on diverse pharmacophoric groups of ligands such as bipyrazole systems, pyrazole, arylpyrazoline derivatives, indoles, pyrazolopyridine, indazoles, imidazo[4,5-c]pyridines, tetrazoles, oxadiazoles and benzimidazole derivatives etc to evaluate the efficacy of binding affinity towards BTK. Our analysis suggested that the presence of freely flexible torsions with increase in molecular weight would favour Btkinhibition.Itis thereforeproposed that tetrazole derivatives and bipyrazole ring systems enhanced BTK inhibition and hence these analogs should be widely explored.

Keywords

Docking;Bruton’sTyrosine Kinase; binding affinity; Rheumatoid Arthritis.

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