In-silico screening and identification of potential bioactive compounds of Trifolium repens against pathogenic bacterial target proteins

Abstract

From medicinal plants, a number of bioactive substances have been discovered and reported in the past, including flavonoids, alkaloids, phenols, tannins, saponins, and sterols. To identify the most effective natural bioactive compounds against the target proteins of bacteria, the bioactive compounds from T. repens have been studied in the current work. Numerous infections like chronic sinusitis, otitis media, intravascular catheter infection, pacemaker infection, peritoneal dialysis, urinary infection, prosthetic joint infection, pulmonary infection, and keratitis are caused by biofilm-forming bacteria. The increased rate of biofilm formation has threatened life forms as they show resistance to most antibiotics. During in-silico analysis, among the nine bioactive compounds listed, two bioactive compounds namely Trifolin and Naringenin were selected as their biological activity has not been reported. The optimum binding affinities between ligand–protein were chosen after screening study of 22 target proteins from Staphylococcus aureus, Pseudomonas aeruginosa, Acinetobacter baumannii, Enterococcus faecalis, and Klebsiella pneumoniae. The effects of trifolin and naringenin, two naturally occurring bioactive chemicals from T. repens, on several bacterial biofilm target proteins were investigated. An in-silico study was carried out to determine the interaction between the ligand and receptor (target proteins). The top docking poses showed multiple conventional hydrogen bond, which indicated a high binding affinity with the bacterial target biofilm proteins.