In silico study of inhibition effects of phytocompounds from four medicinal plants against the Staphylococcus aureus β-lactamase

This study aimed to evaluate new Staphylococcus aureus β-lactamase inhibitors from medicinal plants Rosmarinus officinalis, Ocimum basilicum, Eucalyptus globulus, and Thymus vulgaris by molecular docking analysis. The three-dimensional (3D) structures of phytochemical compounds were obtained from the PubChem database. The 3D structure of the β-lactamase was procured from Protein Data Bank. In silico absorption, distribution, metabolism, excretion, and toxicity (ADMET) analysis was performed using SwissADME online server to evaluate the drug likeliness of the phytochemicals. AutoDock was used for docking analysis to see the best binding energy and inhibition potential of the beta-lactamase enzyme. ADMET values of all tested phytochemicals showed positive results and were within the recommended ranges, confirming that the plants can be taken as candidates for the detection of new drugs. Based on the docking results, the inhibitory potential of the studied compounds was different. The results showed that in E. globulus, the carvotanacetone compound with a binding energy equivalent to −6.54 kcal/mol was the most effective constituent against β-lactamase enzyme. Among the compounds analyzed in R. officinalis and T. vulgaris, the α-terpineol with an energy equivalent to −6.32 kcal per mole was the most effective constituent against β-lactamase enzyme. Also, in the O. basilicum, the 3,7-dimethyloct-1,5-dien-3,7-diol with an energy equivalent to −6.43 kcal per mole was the most effective constituent against β-lactamase enzyme. E. globulus was found to have promising inhibitory properties and might be used along with antibiotics against S. aureus that produces β-lactamase. Further in vitro or in vivo experiment are needed to confirm the obtained results.