Hispidin and Lepidine E: Two Natural Compounds and Folic Acid as Potential Inhibitors of 2019-novel Coronavirus Main Protease (2019- nCoVMpro), Molecular Docking and SAR Study

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Author(s): Talia Serseg*, Khedidja Benarous, Mohamed Yousfi

Journal Name: Current Computer-Aided Drug Design

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2019-nCoVis a novel coronavirus was isolated and identified in 2019 in Wuhan, China. On 17 February and according to the world health organization, a number of 71 429 confirmed cases worldwide, among them 2162 new cases recorded in the last 24 hours. One month later the confirmed cases jumped to 179111, with 11525new cases in the last 24 hours, with 7426total deaths. There is no drug or vaccine for humanand animal coronavirus.The inhibition of 3CL hydrolase enzyme provides a promising therapeutic principle for developing treatments against CoViD-19.The 3CLpro (Mpro) known for involving in counteracting the host innate immune response.Thiswork presents the inhibitory effect of some natural compounds against 3CL hydrolase enzyme, and explain the main interactions in inhibitor-enzyme complex. Molecular docking study carried out using Autodock Vina. By screening several molecules, we identified three candidate agents that inhibit the main protease of coronavirus. Hispidin, lepidine E,and folic acid bound tightly in the enzyme, strong hydrogen bonds have been formed (1.69-1.80Å) with the active site residues.This study provides a possible therapeutic strategy for CoViD-19.

Keywords: Coronavirus, 2019-nCoV protease, CoViD-19, Therapeutic strategy, Antiviral activity, Molecular docking

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(E-pub Ahead of Print)
DOI: 10.2174/1573409916666200422075440
Price: $95

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