Staphylococcus aureus bacterial infections pose a major concern for the healthcare system as this bacterium has developed resistance to common antibiotics. One of the main factors of this resistance is a protein called Penicillin-binding protein 2a (PBP2a). Previous studies have shown that extracts from various plants are capable of eliminating resistant strains of this bacterium. Therefore, the aim of the present study was to perform molecular docking of compounds from the plant Ferula persica with PBP2a to identify potential inhibitory compounds within this plant.Using the Lotus and NPASS databases, compounds from Ferula persica were extracted and stored in sdf format using the PubChem database. The structure of PBP2a was obtained from the PDB database with the ID 1VQQ and saved in pdb format. Molecular docking between the plant compounds and 279 the active site of the enzyme was then performed using PyRx software.The results showed that two compounds with PubChem IDs 5317322 and 11892267 had the highest binding affinity (-8.5 kcal/mol) with the active site of the target enzyme. Additionally, these two chemical compounds did not exhibit any adverse pharmacokinetic or toxicity characteristics in online studies.Consequently, these two selected compounds from Ferula persica likely possess inhibitory properties against PBP2a and can be introduced as drug candidates. However, in vitro and in vivo studies are necessary to confirm this hypothesis.
