IN-SILICO SCREENING OF POTENTIAL PHYTOCOMPOUNDS AGAINST STAPHYLOCOCCUS AUREUS AND AN IN-VITRO ANTIBACTERIAL EVALUATION

Staphylococcus aureusis a Gram-positive facultative pathogenic bacterium responsible for a wide range of infections ranging from skin to life-threatening infections. Antibiotic resistance of Staphylococcus aureus is an emerging global concern. Thus, developing viable antibiotics are in high demand. This study identified novel lead compounds from traditionally used medicinal plants via in-silico molecular docking and in-vitro antibacterial analysis. Thus, we have derived literature-evident phytocompounds from numerous traditional medicinal plants such as Boerhavia diffusa, Clerodendrum infortunatum, Sida rhombifolia, Tephrosia purpurea, Scoparia dulcis, Breynia retusa, Euphorbia heterophylla, Hemigraphis alternata, Hedyotis corymbose, Imperata cylindrica and their structures were retrieved from PubChem. Lipinski’s rule in ADMET (Absorption, Distribution, Metabolism, Excretion and Toxicity) profiles were used to screen derived phytocompounds, followed by in-silico docking to the target protein. Clumping factor A (ClfA)-fibrinogen, a key virulence factor in S. aureus, was taken as a target protein. ClfA is a cell-wall-anchored protein that causes bacterial adherence to the blood plasma protein fibrinogen, which causes a variety of infections. Thus, an appealing strategy is to discover a novel lead compound with antiadhesive properties to prevent cell adherence. After performing molecular docking, Eupalitin 3-o-galactoside, a natural compound derived from Boerhavia diffusa, exhibited strong binding affinity with the least glide score of -8.56 kcal/mol. Antibacterial investigations were carried out using different solvent extractions of plants with phytocompounds that exhibited a significant glide score. Leaf extract of Boerhavia diffusa, Clerodendrum infortunatum and Sida rhombifolia shows the strongest activity against Staphylococcus aureus.