Background: 2019-nCoVis, a novel coronavirus was isolated and identified in 2019 in
the city of Wuhan, China. On February 17, 2020 and according to the World Health Organization,
71, 429 confirmed cases worldwide were identified, among them 2162 new cases were recorded in
the last 24 hours. One month later, the confirmed cases jumped to 179111, with 11525 new cases in
the last 24 hours, with 7426 total deaths. No drug or vaccine is present at the moment for human
and animal coronavirus.
Methods: The inhibition of 3CL hydrolase enzyme provides a promising therapeutic principle for
developing treatments against CoViD-19. The 3CLpro (Mpro) is known for involving in counteracting
the host innate immune response.
Results: This work presents the inhibitory effect of some natural compounds against 3CL hydrolase
enzyme, and explains the main interactions in inhibitor-enzyme complex. Molecular docking study
was 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 are
bound tightly in the enzyme, therefore strong hydrogen bonds have been formed (1.69-1.80Å) with
the active site residues.
Conclusion: This study provides a possible therapeutic strategy for CoViD-19.