Table 3.

List of MM-PBSA binding free energies (in kcal/mol) for potential inhibitors binding to SARS-CoV-2 main protease. The free energy is calculated over the course of 150 ns MD simulation for all ligands except epirubicin, which detaches and reattaches in this trajectory. The quoted free energy for epirubicin is for the extended 100 ns, after it reattaches at a close-by site in the active pocket.

Compound Name	MM-PBSA(Kcal/mol)	Std deviation	Std error of mean
Boceprevir	−13.6	4.2	0.1
Epirubicin	−11.4	3.5	0.1
Nelfinavir	−13.4	4.2	0.1
Rutin	−14.9	4.3	0.1
X77 “control”	−17.0	3.4	0.1