Docking validation result and Protein-ligand interaction prediction results.

Validation of docking study: Fig S1 shows the top-ranked docked pose selection, of binder X77 of SARS-CoV-2 Mpro, that is overlaid onto the original pose within the active site of Mpro enzyme with and RMSD value of 1.2 Å. Protein-Ligand Interaction Prediction: Sofosbuvir and the control compound X77 showed interactions with all three residues, whereas indinavir, maraviroc, and nelfinavir mesylate exhibited interactions with only His41 and Glu166 (Fig S2-6 Table S1-S5).