In silico studies on characterization of glucosinolate derivatives for inhibition ofcell cycle regulation protein BCL-2

Abstract

Glucosinolates (GSL) are well-known secondary metabolites present in plants belonging to the Brassicaceae family (Cabbage, broccoli, cauliflower and brussels sprouts) and have been studied for their pharmacological properties. Glucosinolate is a sulfur-rich anionic hydrolyzed product which is good for the human diet. Through the enriched diet, the myrosinase enzyme hydrolyzes glucosinolates to form isothiocyanates against bacterial and fungal infections. Glucosinolates also show antimicrobial, anti-inflammatory, anticancer and cholinesterase inhibitor activity. The present study is to evaluate the glucosinolate substructures retrieved from the chemical database and to evaluate to understand that the BCL-2 inhibition showed the tumor growth and induced apoptosis. We retrieved 117 glucosinolate compounds and in silico druglike prediction screened the compounds and molecular docking against the BCL-2 protein structure. Based on the druglikeness analysis, we identified 39 compounds and these compounds were used for the inhibitory study with BCL2 protein. The results show that 2-Methyl-2-propenyl glucosinolate, 4-Methylpentyl glucosinolate, 4-Mercaptobutyl glucosinolate, Glucocapparin, Glucoerucin, Glucolepidiin, Glucoputranjivin, Glucoviorylin, n-Butyl glucosinolate compounds are strongly binding to BCL-2 protein structure by forming three hydrogen bonds and the resultant compounds can be used as a potential lead molecule for BCL-2 inhibitors.