Fig. 3.
(A) Comparison of the unbinding force profiles of the selected 11 structures shown in Fig. 1, alongside that of the co-crystallized inhibitors (myricetin and YD1; co-crystallized ligands 1 and 2, respectively). The plots show the resulting mean values from averaging the force profiles from three different SMD runs (n = 3) for each structure. (B) Unbinding force profiles of korupensamine A (1a) versus its atropisomer korupensamine B (1b), showing the significant difference in the relative affinity of the two structures toward the active site of Mpro. (C) The golden-yellow arrow indicates the pulling direction for the ligand-unbinding pathway.