Molecular Docking analysis of the antibacterial effect of pomegranate (Punica granatum) fruit molasses bioactive compounds

Abstract

Keywords Pomegranate molasses is a functional element that has generated extensive scientific attention in the search for effective bioactive natural compounds. The in-silico effects of pomegranate molasses on foodborne pathogens were investigated using molecular docking analysis, using the crystal structures of E. coli topoisomerase II DNA gyrase B as a target. On the ATP-active pocket of E. coli DNA gyrase, the binding affinities and interactions of ellagic acid, gallic acid, punicalagin, and punicalin were examined. According to the findings, novobiocin had a docking score of -6.30 Kcal/mol, whereas the bioactive components of pomegranate molasses (punicalagin, punicalin, gallagic acid, and ellagic acid) adopted the best binding style with a score of -7.2 to -9.8 Kcal/mol. Our findings suggested that pomegranate molasses could provide powerful antibacterial agents and DNA gyrase inhibitors via unique structural properties that address antimicrobial resistance. They are being investigated further as a natural biocontrol agent. Future research to investigate the actual effects of pomegranate fruit molasses against E. coli using both plate inhibition assays and different