1st International and 10th National Iranian Conference on Bioinformatics
Home Accepted Papers
Interaction effect of Pennyroyal essential oil compounds on Streptococcus pyogenes tyrosine phosphatase enzyme by molecular docking
Paper ID : 1368-ICB10
Authors:
Zeynab Hejazi *
Msc student, Agricultural Faculty of Bardsir, Shahid Bahonar University of Kerman, Kerman, Iran.
Abstract:
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 causes about 600 million cases of streptococcal pharyngitis worldwide. Streptococcus pyogenes encodes a hydrolyzing enzyme called tyrosine phosphatase (SP - PTP), which has dual phosphatase properties for both phosphorylated serine / threonine tyrosine amino acids. SP-PTP controls the growth, division, adhesion, and invasion of bacterial cells into host cells through its phosphatase activity. In this study, first, the three-dimensional structure of Pennyroyal and protein compounds was obtained from PubChem and PDB databases, respectively. ViewerLite, Chimera 1.14, Discovery Studio, AutoDockTools-1.5.6 and AutoDock Vina softwares were used to perform molecular docking and interaction between plant compounds and enzyme. Based on the results of docking studies, all 64 studied compounds were able to occupy the active site of the enzyme, among which, the best docking results are related to the Carvol compound. In fact, this compound has the most negative binding energy level (-7.1 Kcal / mol), the highest affinity for binding to key amino acids and the active site of the enzyme.
Keywords:
Key words: AutoDock Vina; Molecular docking; Screening; Tyrosine phosphatase.
Status : Paper Accepted (Poster Presentation)