The SARS CoV-2 pandemic has affected millions of people around the globe. Despite many efforts to find some effective medicines against SARS CoV-2, no established therapeutics are available yet. The use of phytochemicals as antiviral agents provides hope against the proliferation of SARS-CoV-2. Several natural compounds were analyzed by virtual screening against six SARS CoV-2 protein targets using molecular docking simulations in the present study. More than a hundred plant-derived secondary metabolites have been docked, including alkaloids, flavonoids, coumarins, and steroids. SARS CoV-2 protein targets include Main protease (M Pro ), Papain-like protease (PL pro ), RNA-dependent RNA polymerase (RdRp), Spike glycoprotein (S), Helicase (Nsp13), and E-Channel protein. Phytochemicals were evaluated by molecular docking, and MD simulations were performed using the YASARA structure using a modified genetic algorithm and AMBER03 force field. Binding energies and dissociation constants allowed the identification of potentially active compounds. Ligand-protein interactions provide an insight into the mechanism and potential of identified compounds. Glycyrrhizin and its metabolite 18-β-glycyrrhetinic acid have shown a strong binding affinity for M Pro , helicase, RdRp, spike, and E-channel proteins, while a flavonoid Baicalin also strongly binds against PL pro and RdRp. The use of identified phytochemicals may help to speed up the drug development and provide natural protection against SARS-CoV-2.
【저자키워드】 SARS CoV-2, glycyrrhizin, Inverse docking, hesperidin, baicalin, natural antivirals, antioxidants for COVID-19, human blood proteins, 【초록키워드】 SARS-CoV-2, pandemic, spike, Genetic, molecular docking, Virtual screening, Proteins, protease, Steroids, binding affinity, MD simulation, Helicase, Medicine, Protein, Algorithm, RdRP, RNA-dependent RNA polymerase, glycoprotein, antiviral agent, mechanism, metabolite, compounds, Interaction, proliferation, Secondary Metabolite, Compound, help, effort, phytochemical, effective, Protein target, bind, shown, analyzed, performed, affected, globe, include, evaluated, provide, docked, E-Channel, Pro, 【제목키워드】 natural, insight,