Comparison of Clinically Approved Molecules on SARS-CoV-2 Drug Target Proteins: A Molecular Docking Study

The new type of coronavirus, SARS-CoV-2 has affected more than 6.3 million people worldwide. Since the first day the virus has been spotted in Wuhan, China, there are numerous drug design studies conducted all over the globe. Most of these studies target the receptor-binding domain of spike protein of SASR-CoV-2, which is known to bind human ACE2 receptor and SARS-CoV-2 main protease, vital for the virus’ replication. However, there might be a third target, human furin protease, which cleaves the virus’ S1-S2 domains taking active role in its entry into the host cell. In this study we docked five clinically used drug molecules, favipiravir, hydroxychloroquine, remdesivir, lopinavir, and ritonavir onto three target proteins, receptor binding domain of SARS-CoV-2 spike protein, SARS-CoV-2 main protease, and human furin protease. Results of molecular docking simulations revealed that human furin protease might be targeted against COVID-19. Remdesivir, a nucleic acid derivative, strongly bound to the active site of this protease, suggesting this molecule can be used as a template for designing novel furin protease inhibitorsto fight with the disease. Protein-drug interactions revealed at the molecular level in this study can pave the way for better drug design for each specific target.