Table 3. Summary of the interaction energies and the binding free energy for both complexes.

Complex	ΔEBinding (kJ mol−1)	ΔEElectrostatic (kJ mol−1)	ΔEvan der Waals (kJ mol−1)	ΔEPolar solvation (kJ mol−1)	SASA (kJ mol−1)
SARS CoV-2 Mpro—1f	−208.1 ± 2.1	−131.6 ± 1.9	−109.8 ± 2.5	65.4 ± 1.5	−32.1 ± 0.9
SARS CoV-2 Mpro—ML188	−306.8 ± 3.4	−201.5 ± 2.8	−183.3 ± 3.7	117.9 ± 2.7	−39.9 ± 1.0