Background: Recently, Coronavirus Disease-2019 (COVID-19), caused by a fatal strain
of coronavirus named Severe Acute Respiratory Syndrome-2 (SARS-CoV-2), has been declared as
a pandemic by the World Health Organisation (WHO) on 11 March 2020. Globally, no therapy
such as vaccines and specific therapeutic agents is available so far despite some protease inhibitors
and antiviral agents.
Introduction: Due to no therapeutic drug or vaccine against SARS-CoV-2 so far, phytomedicine
may be developed as therapeutic agents in the prevention and treatment of current COVID-19 disease.
Thus, the aim of this study was to find out a suitable therapeutic agent from selected 17 dietary
molecules, which could target SARS-CoV-2 encoded proteins.
Materials and Methods: In this study, 3D structures of selected dietary molecules were obtained from
the PubChem database, which have previously been reported for their antiviral and anti-inflammatory
effects. Then, molecular docking analysis by using AutoDoc4 and AutoDockVina software was conducted
to evaluate their anti-SARS-CoV-2 activity. Lipinski’s rule of five and drug-likeness properties
were also discussed with the help of Molinspiration and the OSIRIS property explorer methods.
Results: Our results revealed that, among all, epigallocatechin gallate (EGCG) (7) is a lead compound
that could fit well into the binding sites of docked proteins of SARS-CoV-2. EGCG showed
very strong molecular interactions with the free enzyme of main protease (6y2e), chimeric receptorbinding
domain complexed with human ACE2 (6vw1), and NSP15 endoribonuclease (6vww) encoded
proteins of SARS-CoV-2, by showing binding energies -9.30, -8.66, and -8.38, kcal/mole,
Conclusion: In the present study, EGCG (7) is more active than two standard drugs that are currently
being used in COVID 19, namely remdesivir and nafamostat. Therefore, EGCG (7), as per our results,
might be explored as a therapeutic agent for the treatment of COVID-19.