Investigating Antibacterial Activities of Phytochemicals from Terminalia chebula and Terminalia bellirica fruit extract: An in vitro and in silico Study

This study aims to investigate the antibacterial activities of phytochemicals derived from Terminalia chebula (T. Chebula) and Terminalia bellirica (T. bellirica) through a combined approach of in vitro and in silico analyses. T. chebula and T. bellirica are medicinal plants widely recognized for their therapeutic properties and have been traditionally used to treat various infectious diseases. The potential antibacterial properties of these plants have drawn significant interest in recent years. In the in vitro phase of the study, crude extracts of dried fruit of T. chebula and T. bellirica are prepared and subjected to various antibacterial assays against a panel of clinically significant bacterial strains. It has been found that both extracts were effective against Staphylococcus aureus but had no inhibitory effect on Escherichia coli and Salmonella typhi at the tested concentrations. Furthermore, the study incorporated an in silico analysis to predict the interactions between the active phytochemical constituents and Staphylococcus aureus targets. Molecular docking was employed to examine the binding affinity and mode of interaction of these phytochemicals with the active site of protein DNA Gyrase of Staphylococcus aureus (3U2D). Most of the phytochemicals posed the highest binding affinity than inbuilt ligands. The protein interacted effectively with phytochemicals through various types of interactions including hydrogen bonding, electrostatic interactions, carbon-hydrogen bonding, metal-ion coordination and hydrophobic interactions. These interactions suggest potential binding mechanisms and provide important information about the potential biological activities of these phytochemicals. From ADME and toxicity analysis, phytochemicals "Syringic acid," "Ellagic acid" and "Punicalagin" from Terminalia chebula and "Ellagic acid," "Chebulagic acid" and "Terchebin" from Terminalia bellirica emerged as potential druggable candidates with relatively low toxicity concerns.