Abstract
The coronavirus disease 2019 (COVID-19) has spread widely around the world and has seriously affected the human health of tens of millions of people. In view of lacking anti-virus drugs target to SARS-CoV-2, there is an urgent need to develop effective new drugs. In this study, we reported our discovery of SARS-CoV-2 Mpro inhibitors. We selected 15 natural compounds, including 7 flavonoids, 3 coumarins, 2 terpenoids, one henolic, one aldehyde and one steroid compound for molecular docking and enzymatic screening. Myricetin were identified to have potent inhibit activity with IC50 3.684 ± 0.076 μM in the enzyme assay. The binding pose of Myricetin with SARS-CoV-2 Mpro was identified using molecular docking method. In the binding pocket of SARS-CoV-2 Mpro, the chromone ring of Myricetin interacts with His41 through π-π stacking, and the 3’-, 4’- and 7-hydroxyl of Myricetin interact with Phe140, Glu166and Asp187 through hydrogen bonds. Significantly, our results showed that Myricetin has potent effect on bleomycin-induced pulmonary inflammation by inhibiting the infiltration of inflammatory cells and the secretion of inflammatory cytokines IL-6, IL-1α, TNF-α and IFN-γ. Overall, Myricetin may be a potential drug for anti-virus and symptomatic treatment of COVID-19.
Highlights
The new type of coronavirus pneumonia is called COVID-19, which is a viral respiratory disease caused by the SARS-CoV-2 infection (Mittal et al, 2020; Wang et al, 2020)
We identified Myricetin as a potent inhibitor of SARS-CoV-2 Mpro from 15 Natural products (NPs) by molecular docking and enzymatic assay in this study
Four compounds (i.e. Myricetin, Vitexin, Genistin and Oleuropein) show docking scores lower than −8.0, which indicates that these compounds might have effective inhibition on SARS-CoV-2 Mpro activity
Summary
The new type of coronavirus pneumonia is called COVID-19, which is a viral respiratory disease caused by the SARS-CoV-2 infection (Mittal et al, 2020; Wang et al, 2020). COVID-19 caused a global health emergency and was declared a pandemic by the World Health Organization (Ciotti et al, 2019; Kumar et al, 2020). As of December 1, 2020, the cumulative number of confirmed cases has near to 70 millions all over the world. Based on the data from the Chinese National Reporting System, as of February 20, 2020, 80% of the reported confirmed cases were without pneumonie, or had mild to mode rate pneumonia; about 15% had severe pneumonia (Park, 2020).
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