Fig. 2. The two-dimensional interaction diagrams between SARS-CoV-2 Mpro and their ligands. (A), (B), and (C) are T82, T17, and T56 binds to SARS-CoV-2 Mpro obtained by AutoDock Vina, respectively. (D), (E), and (F) are T82, T17, and T56 binds to SARS-CoV-2 Mpro obtained by MD-refined simulations, in which the described structure is the clustered shape over the last snapshots of the relaxation simulations.
