TABLE 3.

Predicted binding free energies (∆G _binding) calculated from molecular dynamics simulation through the MM/GBSA protocol for SARS-CoV-2 M^pro complexes.

Ligand	∆G binding (kcal·mol−1)
13b a	−29.1 ± 0.12
CTR9	−24.8 ± 0.12
7HC6	−24.7 ± 0.07
CTR6	−22.8 ± 0.10
7HC5	−22.6 ± 0.08
7HC3	−20.5 ± 0.11
8HQ6	−20.5 ± 0.11

^aThe ligand 13b is our reference ligand and was obtained from PDB (id: 6Y2E).