1st International and 10th National Iranian Conference on Bioinformatics

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

Paper ID : 1372-ICB10

Authors:

Zeynab Hejazi *

Msc student, Agricultural Faculty of Bardsir, Shahid Bahonar University of Kerman, Kerman, Iran.

Abstract:

Streptococcus pyogenes is the most common bacterial cause of pharyngitis. Patients with sore throat should be treated promptly with appropriate antibiotics. Analyzing the effectiveness of a wide range of plant compounds 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 been considered as complementary methods in the design of new drugs, including antibiotic compounds. In this regard, the aim of this study was in silico investigation of the inhibitory effect of common phenolic compounds in medicinal plants on the Streptococcus pyogenes tyrosine phosphatase. First, the structure of plant compounds and proteins were obtained from PubChem and PDB databases, respectively. Finally, the ability of plant compounds to inhibit the enzyme in ViewerLite, Chimera 1.14, Discovery Studio, AutoDockTools-1.5.6 and AutoDock Vina were investigated. The results showed that most of the studied compounds have good interactions with the studied protein. The results also showed that Quercetin and Umbelliferon have the strongest interactions with the studied protein. In fact, these compounds with the most negative binding energy levels (-7.6 and -7.4 Kcal / mol, respectively) have a greater tendency to bind to the key amino acids of the active site of the studied protein. Therefore, these compounds can be considered as good candidates for laboratory and in vivo study of anti-Streptococcus pyogenes activity.

Keywords:

Keywords: Antibacterial, Molecular docking, Bioinformatics, Medicinal plants

Status : Paper Accepted (Poster Presentation)