The novel coronavirus, COVID-19, caused by SARS-CoV-2, is a global health pandemic and currently
no specific drug is available to prevent or cure this novel coronavirus (SARS-CoV-2) disease. We have
been put forth five pyrimidine ring containing compounds as potential antiviral candidatures for the
treatment of COVID-19 diseases based on quantum chemical properties predicted by molecular docking
study and DFT calculations at the level of B3LYP method with 6-311++G (d,p) basis set. Our findings
were also compared to remdesivir, a control ligand. Blind docking with the main protease revealed
that the ligands preferentially bind to the active site. Interestingly, all of the ligands exhibited low
binding free energies i.e., strong inhibitory interactions with the active sites of the main protease.
Ligand L1 was one of them, which revealed significantly low binding energies (-8.8 kcal/mol) with
SARS-CoV-2 Mpro. These binding energies are even lower than those of remdesivir’s potent active
metabolite. All of the drugs interact with the key active site residues, including His41 and Cys145.
These findings are also strongly supported by quantum chemical investigations.
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