Bioinformatics evaluation of 16 plant species compounds in inhibiting of tyrosine phosphatase enzyme of Streptococcus pyogenes

Streptococcus pyogenes type a (GAS a) is a gram-positive bacterium and the most important group of streptococci. Streptococcal pharyngitis requires appropriate antibiotic treatment to prevent transmission and side effects at the same time as consumption and subsequent consequences. The aim of this study is bioinformatics investigation of active compounds of 16 medicinal species on tyrosine phosphatase enzyme (SP-PTP). This research was done using descriptive-analytical method. For this purpose, at first, 850 phytochemical compounds in 16 plant species including thyme, aloe vera, clove, cinnamon, barberry, eucalyptus, ginger, hyssop, sage, nettle, turmeric, fleawort, violet, oregano, licorice and mangrove were collected from articles and their chemical formulas were obtained from PubChem database. The desired protein was downloaded from the PDB server. After that, preparation of protein and natural compounds (ligand) were performed for molecular docking analysis by DS Visualizer, Chimera5 and AutoDockToolssoftwares. Then, the active site was detected using castp online server and PyMOL software, molecular docking of plant compounds and desired protein was done with Auto Dock Vina software. The results were analyzed by lig plot+ and Discovery Studio 2.1 softwares. After that, physicochemical properties of compounds were obtained from the Swiss ADME server and the toxicity class of compounds was determined based on Lipinski's rules using Toxtree software. Among the investigated compounds, 19 compounds including 5'-Methoxyhydnocarpin, Linalyl acetate, 1,3-diisopropylnaphthalene, Ellagic acid, Umbelliferone, Carnosol, Berberine, Berlambine, Tannin, Quercetin, Aesculetin, Apoatropine, Coumarin, e-Coumarin showed the highest rate of tyrosine phosphatase enzyme inhibition. The compound alpha-Bourbonene has low absorptivity with the advantage of low mutagenicity. Considering results of this research, it can be concluded that among the most important studied compounds, the Linalyl acetate compound in the fleawort with the highest interaction and having suitable characteristics such as low mutagenicity, high gastrointestinal absorption and following Lipinski's law can be considered as a suitable compound for inhibition of this bacteria.