Identification of bioactive compounds and potential inhibitors for Breast cancer from Musa sapientum peel – An in vitro and in silico approach

Abstract

In this study, the aqueous and ethanol extracts of Musa sapientum peel and pulp were investigated for phytochemical screening and antioxidant activity. Antimicrobial activity and Minimal Inhibitory Concentration (MIC) were analyzed against three different microbial pathogens. From the reported GCMS analysis, the selected compounds were subjected to anti-cancer activity against breast cancer using in silico study. The highest antioxidant activity, presence of secondary metabolites and microbial activity were observed in a significant range. MIC examination revealed that the three different microbial pathogens were sensitive for the peel extract. . In silico study, out of 7 selected compounds, 4 compounds exhibit the highest docking score, binding free energy and acceptable pharmaceutical properties. Molecular dynamics simulation was performed for the top two compounds and the resulting analysis explained the protein-ligand stability and the results concluded that the lead compounds possess the highest stability. From this study, it was concluded that the selective bioactive compounds from Musa sapientum peel exhibited significant antioxidant and antimicrobial activity through in vitro analysis and also the bioactive compounds possessed anti-cancer property which was revealed by in silico investigation.