In silico studies of phytochemicals from Eruca sativa Mill. targeting Gram-positive bacterial resistance

This study shows an in silico analysis of phytochemicals from Eruca sativa Mill. targeting Gram-positive bacterial resistance. Eruca sativa is a desert medicinal plant which belongs to the Brassicaceae family and contains bioactive phytochemicals that shows potential against Gram-positive bacterial resistance. Peptidoglycan hexamuropeptide is a major bacterial cell-wall constituent that serves as a specific target for antibacterial proteins. It plays an essential role in the antibacterial defense mechanism in Gram-positive bacteria, such as Staphylococcus aureus, Listeria monocytogenes, Staphylococcus epidermidis and Streptococcus pneumoniae, by conserving cell-wall integrity and resistance against antibacterial stress. A total of 47 phytochemicals from E. sativa were investigated for binding affinity, molecular docking studies and favourable absorption, distribution, metabolism, excretion and toxicity (ADMET) profiles with target peptidoglycan hexamuropeptide in Gram-positive bacteria. Molecular docking studies were used to analyze their binding molecular docking interactions with the target protein which ranged from -3.90 to -5.20 kcal/mol, in comparison to the reference target protein (Azalomycin F). Most of the phytochemicals showed favourable ADMET profiles with low toxicity. These results suggest that in silico studies of phytochemicals from E. sativa may demonstrate promising antibacterial activity against peptidoglycan hexamuropeptide in Gram-positive bacteria.