Abstract

INSILICO DRUG DESIGN AND MOLECULAR DOCKING STUDIES OF NOVEL CARBAZOLE DERIVATIVES FOR CARDIAC DISEASES

Bravin D. Emmanuel*, J. Jaslin Edward, Abi E., Ashika S., Jebi Jenorius A., Micheal Raj M. and Vaishnavi M.

ABSTRACT

Cardiac diseases are large group of diseases that cause of death globally. Heart attack cases are increasing over the world. In order to eradicate the Cardiac disease, a novel Carbazole derivatives (A1-P12) were designed. By using various computational software such as ACD ChemSketch, Molinspiration, AdmetSAR, and PASS the novel benzaldehyde substituted Carbazole derivatives were designed. The designed compounds having required physicochemical properties, drug-likeness and obeying Lipinski rule of five were selected for molecular docking studies using Chimera Autodock vina. The binding pattern and binding affinity of the novel Carbazole derivatives were determined by targeting 4AMJ beta1 -adrenoceptor active site in order to rationalize their activity. Comparing the docked score of all novel series of Carbazole derivatives with a potent drug (Carvedilol). The Carbazole derivatives A1, A2, A3, A4, A5, A6, A7, A8, A9, A10 and A11 have high docked score and binding affinity than Carvedilol (standard drug)

Keywords: Carbazole, 5-[(9H-carbazol-9-yl) methyl]-N-[(substituted phenyl)(piperazin-1-yl)methyl]-1,3,4-oxadiazol-2-amines, Cardiac diseases, 4AMJ, Molecular docking.