Abstract

IN SILICO STUDY ON ANTINEOPLASTIC ACTIVITY OF MODIFIED PLANT BASED CHEMICAL INHIBITORS OF ANTI-APOPTOTIC PROTEINS

Dr. Mrityunjay Banerjee*, Sahin Mahboob and Dr. H. K. Sandeep Kumar

Abstract

Cancer is one of the major disease currently affecting millions people worldwide and the number is growing rapidly ,Present study was aimed at finding a better alternative to natural chemical an anticancer chemotherapeutic drug Two target tubulin β-1 chain and apoptosis regulator Bcl-2 protein (2O2F) were used in the study of these structure of tubulin β-1chain is not known and that of Bcl-2 taken from protein data bank with ID 2O2F.Tertiary structure model of tubulin β-1 chain was predicted and validated .The validated 3D structure of tubulin β-1 chain and Bcl-2 protein was taken to study their interaction with 20 chemical structure mostly obtained from plant antineoplastic agents. Molecular docking of natural anticancer agents and its analougue was performed with these target separetly. The results indicate that Protein-ligand interactions were studied using Two target tubulin β-1 chain and apoptosis regulator Bcl-2 protein (2O2F), obtained from Protein data bank to evaluate the affinity of various Bcl-2 family proteins analogues towards ligand binding site and to study the extent of correlation between experimental values and computational dock scores, to proposed a new compounds with Raloxifen & Megestrol as the standard. The information generated from the present study should be useful in the design of more potent inhibitors of anti-apoptotic proteins as anticancer agents.

Keywords: Natural Anticancer agent, ADME, Bcl-2 protein, Docking.