Investigate effects of plant secondary metabolites Compared with standard drugs on SARS-CoV-۲ by Molecular Docking and Molecular Dynamics

Coronaviruses are viruses that often cause acute complications in the respiratory system with symptoms similar to a cold. Some of them, such as SARS and MERS in the last few years and Covid-۱۹ since January ۲۰۱۹, have caused thousands of deaths and many pandemics. Medicinal plants are used in traditional medicine to treat various diseases, including infectious diseases. The purpose of this research is to determine the effective antiviral compounds of medicinal the genes involved in their synthesis against the coronavirus. In this study, the secondary metabolites of the plants were evaluated on the human species and the important and key proteins were determined by the meta-analysis method. In the database, interaction of proteins with respect to each other and hub genes were obtained from Cytoscape software. To study the ontology of genes from the Enrichr database and then using HeatMap, gene expression was compared. As a result of meta-analysis, ۱۴ genes related to blood coagulation factors and complement system were determined. The chemical compounds of medicinal plants (Glycyrrhiza glabra, Echinacea angustifolia, Panax ginseng, Chicory coffee)with antiviral and antimicrobial effects were extracted from the Pubchem database for docking and then checked by the HeatMap database and the results obtained from the Kegg Pathway server were evaluated and two factors, coagulation factor X (F۱۰), Coagulation factor II thrombin (F۲) as reactivity of human cells in face with virus and Spike-protein and Main-protease as coronavirus receptor were extracted from PDB database. Receptor (۱A۲C, ۶lu۷, ۴Y۷۹, ۶VXX)-ligand docking (secondary combinations) was confirmed by coach-d protein ligand server. At the end, their validation was done by performing molecular dynamics by Gromax۲۰۲۲ software. According to these results, by reducing the expression of thrombin factor and x factor, preventing bloodclotting and inhibiting the spike protein and the main protease of the corona virus, it was found that the virus multiplication was prevented by using the antiviral extract of these plants

کلیدواژه ها:

SARS-CoV ۲ ، Molecular docking ، Molecular Dynamics ، Drug design ، Medicinal plants