Role of Aloe-emodin in inhibition of FtsA of Staphylococcus aureus using in-silico studies

Aim: The study aimed to evaluate the antibacterial potential of Aloe vera phytochemicals against bovine bacterial endometritis caused by Staphylococcus aureus using in-silico approaches. Methodology: The essential bacterial protein FtsA of Staphylococcus aureus was selected as target for molecular docking with major antibacterial phytocompounds of Aloe vera. Standard antibiotics, including Gentamicin and Enrofloxacin, were also docked for comparison. The best protein–ligand complex was further validated through molecular dynamics simulation and thermodynamic analysis. Results: Among all compounds, Aloe emodin showed the highest binding affinity with FtsA (−8.5 kcal mol-1), followed by Lupeol (−8.2 kcal mol-1), Sitosterol-β (−7.9 kcal mol-1), Campesterol (−7.7 kcal mol-1) and Anthracene (−7.6 kcal mol-1). In comparison, Gentamicin and Enrofloxacin exhibited lower binding energies. Interpretation: The findings indicate that Aloe emodin possesses strong inhibitory potential against FtsA and may serve as a promising plant-derived therapeutic candidate for bovine bacterial endometritis.