Repurposed Single Inhibitor for Serine Protease and Spike Glycoproteins of SAR-CoV-2
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In this research, structure of SARS-CoV-2 spike glycoprotein S1 and S2 along with TMPRSS2, TMPRSS4, TMPRSS11A, TMPRSS11D and TMPRSS11E serine protease (which activates S1 and S2) are used for docking with repurposed inhibitor drug molecules. We searched for a universally active drug molecule which binds with glycoproteins and serine protease with binding energy above a pre-set threshold value, thus single handedly inhibits the virus glycoprotein interaction with ACE-II receptor on human cell preventing the virus RNA transfer to human cell. Through data analysis performed on binding energies of the selected repurposed inhibitors, we found out five molecules to have high binding energies on both spike glycoproteins and serine protease, while showing less variance in their binding energies. Among these five, Edoxaban is an FDA approved commercially available drug molecule. Hence, high binding molecular inhibitors for spike glycoprotein and serine protease for treatment of SARS-CoV-2 were identified.