Molecular docking of sixteen common phenolic compounds of medicinal plants in inhibition of Streptococcus pyogenes tyrosine phosphatase

Streptococcus pyogenes is the most common bacterial cause of pharyngitis. Patients with sore throat shouldbe treated promptly with appropriate antibiotics. Analyzing the effectiveness of a wide range of plantcompounds in order to obtain safe and new antibiotics through the laboratory is time consuming and costly.Therefore, in recent years, research based on bioinformatics methods due to time and cost savings have beenconsidered as complementary methods in the design of new drugs, including antibiotic compounds. In thisregard, the aim of this study was in silico investigation of the inhibitory effect of common phenoliccompounds in medicinal plants on the Streptococcus pyogenes tyrosine phosphatase. First, the structure ofplant compounds and proteins were obtained from PubChem and PDB databases, respectively. Finally, theability of plant compounds to inhibit the enzyme in ViewerLite, Chimera ۱.۱۴, Discovery Studio,AutoDockTools-۱.۵.۶ and AutoDock Vina were investigated. The results showed that most of the studiedcompounds have good interactions with the studied protein. The results also showed that Quercetin andUmbelliferon have the strongest interactions with the studied protein. In fact, these compounds with the mostnegative binding energy levels (-۷.۶ and -۷.۴ Kcal / mol, respectively) have a greater tendency to bind to thekey amino acids of the active site of the studied protein. Therefore, these compounds can be considered asgood candidates for laboratory and in vivo study of anti-Streptococcus pyogenes activity.

کلیدواژه ها:

Antibacterial ، Molecular docking ، Bioinformatics ، Medicinal plants