In silico targeting enterotoxin from Staphylococcus aureus with selected flavonoids: Hope for the discovery of natural anti-mastitis agents

Abstract

Staphylococcus aureus is a facultative anaerobe and catalase-positive bacterium responsible for various skin infections and life-threatening problems, including bacteremia and pneumonia. This bacterium produces a bunch of superantigens in the blood called enterotoxin. This toxin is responsible for food poisoning and toxic shock syndrome. Moreover, Bovine mastitis is also associated with S. aureus. Further, S. aureus related to drug resistance makes the infection more dreadful. Now a day, various natural compounds such as phytochemicals are gaining importance as they are effective against many diseases, including S. aureus infections. The present study used molecular docking of three ligands, i.e., Kaempferol, Apigenin, and Quercetin, with enterotoxin A from S. aureus. The docking study revealed that the binding energy of ligands with receptors was -6.6 to -6.9 Kcal/mol. Kaempferol had the highest binding affinity of -6.9 Kcal/mol, suggesting it has a potential against S. aureus. Therefore, in the current research, we have tried to identify occurring compounds that might be used to develop an effective anti-S.aureus agent. The findings are encouraging and will aid researchers in creating new mastitis-fighting medications based on natural phytochemicals.