Interaction effect of Pennyroyal essential oil compounds on Streptococcus pyogenes tyrosine phosphatase enzyme by molecular docking

Streptococcus pyogenes is one of the most important Gram-positive bacteria. Streptococcus pyogenes type a(GAS) is the most important group of streptococci due to the activity of pharyngitis, which annually causesabout ۶۰۰ million cases of streptococcal pharyngitis worldwide. Streptococcus pyogenes encodes ahydrolyzing enzyme called tyrosine phosphatase (SP - PTP), which has dual phosphatase properties for bothphosphorylated serine / threonine tyrosine amino acids. SP-PTP controls the growth, division, adhesion, andinvasion of bacterial cells into host cells through its phosphatase activity. In this study, first, the threedimensionalstructure of Pennyroyal and protein compounds was obtained from PubChem and PDBdatabases, respectively. ViewerLite, Chimera ۱.۱۴, Discovery Studio, AutoDockTools-۱.۵.۶ and AutoDockVina softwares were used to perform molecular docking and interaction between plant compounds andenzyme. Based on the results of docking studies, all ۶۴ studied compounds were able to occupy the activesite of the enzyme, among which, the best docking results are related to the Carvol compound. In fact, thiscompound has the most negative binding energy level (-۷.۱ Kcal / mol), the highest affinity for binding tokey amino acids and the active site of the enzyme.

کلیدواژه ها:

AutoDock Vina ، Molecular docking ، Screening ، Tyrosine phosphatase