Abstract
Staphylococcus aureus is the most dangerous of all of the many common staphylococcal bacteria. These gram-positive, sphere-shaped (coccal) bacteria often cause skin infections but can cause pneumonia, heart valve infections, and bone infections and may be resistant to treatment with some antibiotics. Phenols were the most abundant phytochemical compounds and accounted for 25.8% of the phytochemical composition of the honey. The presence of these phytochemicals implied that the honey could have therapeutic properties like antimicrobial, anticancer, antioxidant, diuretic, and anti-inflammatory activities. two out of the six tested compounds faulted the Lipinski rule of 5 which states that Hydrogen Bond Donor (HBD) < 5 Hydrogen –Bond Acceptor (HBA) < , 10 Molecular Weight < 500 < 500 Molecular weight, < 5 H-bond donors, <10 H-bond acceptors.< 10 number of rotatable bonds, and < 140 Å2 PSA value In this study. favourable overall docking score was observed in the range of -3.085 to -8.724. Chlorogenic acid had the best docked score (lowest binding energy)when compared to the synthetic inhibitors and other phytoligands. The binding manners and geometrical orientation of the studied phyto ligand from Honey and standard drugs against Staphylococcus aureus PBP2a (5M19). The results revealed that, Chlorogenic acid showed pivotal binding interactions with PBP2a, as it exhibited the best binding energy (-8.724 kcal/mol) compared with to standard drugs (Cefoxitin; -5.985 kcal/mol, Oxacillin; -5.222 kcal/mol and methiclin -3.08 kcal/mol) and other phytoligands (protocatechuic acid -4.473 kcal/mol and Hesperetin -4.191 kcal/mol) tested. Hence, Chlorogenic acid could be studied as promising lead candidates acting as allosteric effectors of PBP2a that might be subjecte d to further structural optimization to enhance their biological activity and hence been synthesized and tested to evaluate their actual biological activity.
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