Bioinformatics Study of the Effects of Some Phytocompounds Found in Ferulago Angulat, Scrophularia Striata and Laurus Nobilis Medicinal Plants on Inhibition of the Proteins Causing Antibiotic Resistance in Staphylococcus Aureus: A Descriptive Study

Currently infections caused by Staphylococcus aureus have increased and raised antibiotic resistant isolates. Therefore, lots of studies have been done to introduce novel anti-S.aureus compounds especially natural originated constitutes. Hence, this study aimed to determine bioinformatics screening of novel inhibitors of antibiotic resistance-associated proteins in S.aureus from medicinal plants. Firstly, in this descriptive study, three-dimension structure of a set of phytochemicals from three medicinal plants including Ferulago angulat, Scrophularia striata, Laurus nobilis were retrieved from PubChem database. Then, three-dimension structure of four antibiotic resistance-associated proteins including β-lactamase, penicillin binding protein 2A (PBP2a), Vancomycin A (VanA) and D-alanyl-D-alanine dipeptidase (VanX) were obtained from Protein Data Bank. Finally, the ability of the selected phytocompounds for inhibition of the mentioned antibiotic resistance-associated proteins was investigated using molecular docking method by iGemdock 2.1 software. The results showed that most of the tested compounds had appropriate interaction to all the studied proteins especially to VanX. The results also revealed that Bis (2-ethylhexyl) phthalate and Palmitic acid had strongest interactions to all the tested proteins. The results of this study showed that Bis (2-ethylhexyl) phthalate and Palmitic acid found in the surveyed medicinal plants are good candidates for more in vitro and in vivo studies about anti-bacterial activity against antibiotic resistant S. aureus.