The Molecular Docking Study of Potential Drug Candidates Showing Anti-COVID-19 Activity by Exploring of Therapeutic Targets of SARS-CoV-2

Objectives: The novel human coronavirus designated severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) first emerged in late 2019 in Wuhan, China. This virus spread rapidly around the globe, causing the respiratory illness called coronavirus disease 2019 (COVID-19). In view of the multiple threats and disorder posed by the pandemic, scientists around the world have been racing to understand SARS-CoV-2 and investigate the pathophysiology of this disease to find potential treatments and effective therapeutic drug candidates. Methods: The virtual interaction of the COVID-19 main protease (Mpro) in complex with the inhibitor N3 (Research Collaboratory for Structural Bioinformatics Protein Data Bank [PDB] ID: 6LU7) with antiviral and antimalarial drugs was measured, as well as that of the SARS spike glycoprotein-human angiotensin-converting enzyme II (ACE2) complex (PDB ID: 6CS2) with antimalarial drugs currently on the market using the AutoDock Vina suite (O. Trott, The Scripps Research Institute, La Jolla, CA, USA). Results: The binding energy result obtained from the docking of 6LU7 with ligands of oseltamivir, ritonavir, remdesivir, ribavirin, favipiravir, chloroquine, and hydroxychloroquine was found to be -4.7, -7.3, -6.5, -5.6, -5.4, -5.1, -5.3 kcal/mol, respectively. The binding energy from the docking of 6CS2 with ligands of chloroquine, and hydroxychloroquine was -7.1 and -6.8 kcal/mol, respectively. The docking results suggested drug molecules of oseltamivir, ritonavir, remdesivir, ribavirin, and favipiravir had a greater capability to inhibit SARS-CoV-2 since they demonstrated high affinity interactions with the COVID-19 Mpro in complex with the N3 inhibitor. Chloroquine and hydroxychloroquine also showed prominent binding interaction with the SARS spike glycoprotein-human ACE2 complex. Conclusion: The results of this study suggest that these drugs are promising candidates for antiviral treatment with high potential to fight the SARS-CoV-2 strain.