Zahra Pahlavan yali - Chemometrics Laboratory, Faculty of Chemistry, University of Mazandaran, Babolsar, Iran
Mohammad Hossein Fatemi - Chemometrics Laboratory, Faculty of Chemistry, University of Mazandaran, Babolsar, Iran

The potential of ۳۹ antiviral flavonoid for inhibition of main protease of coronavirus disease ۲۰۱۹ (COVID-۱۹) was investigated using molecular docking approach. The studied flavonoids were protease inhibitor of human immunodeficiency viruses (HIV), severe acute respiratory syndrome (SARS), hepatitis C virus (HCV) or Ebola virus. The both affinity and similarity based molecular docking approach was applied to improve the reliability of proposition. The estimated binding energy proposed six flavonoids for COVID-۱۹ therapy. Then the similarity based molecular docking arranged the candidate flavonoids respectively as Quercetin ۳-O-(۲¢¢-galloyl)-R-Larabinopyranoside from Acer okamotoanum, Tomentin D and Tomentin A from Paulownia tomentosa, Corylifol A and psoralidin from Psoralea and Ladanein from Lamiaceae. The values of similarity score for these phytochemicals respectively was -۳۴۰, -۲۲۵, -۲۲۱, -۲۱۳, -۱۷۶ and -۱۵۲ while the estimated binding energy was -۹.۵۲, -۷.۷۴, -۷.۶۷, -۸.۰۹, -۸.۵۸ and -۸.۰۲ (kcal/mol). Also, ligand map probing of native and six flavonoids was shown Phe ۱۴۰, Gly ۱۴۳, His ۱۶۴, Glu ۱۶۶, Gln ۱۸۹, Thr ۱۹۰, Thr ۲۶, Cys ۱۴۵ and Asn ۱۴۲ amino acids of active site of main protease of Covid-۱۹ commonly was in the hydrogen or steric interactions with these inhibitors. This study outstanding the inhibitor effect of some antiviral non-nutrient plant compounds against main protease of COVID-۱۹.

COVID-۱۹, Molecular docking, Flavonoid, Acer okamotoanu, Paulownia, Psoralea, Lamiaceae