Important thermodynamic parameters during 100 ns MD simulation generated with MM/PBSA protocol.

Complex	ΔEelec (kJ mol−1)	ΔEvdW (kJ mol−1)	ΔGpolar (kJ mol−1)	ΔGnonpolar (kJ mol−1)	ΔGbinding (kJ mol−1)
SARS-CoV-2 Mpro–C2	−350.2 ± 0.90	−163.4 ± 0.78	386.2 ± 0.79	−22.2 ± 0.05	−149.7 ± 0.63
SARS-CoV-2 Mpro–L2	−27.4 ± 13.1	−113.8 ± 17.3	91.5 ± 24.2	−12.5 ± 1.7	−62.1 ± 12.8
SARS-CoV-2 Mpro–cinanserin	−5.8 ± 0.27	−89.7 ± 1.18	57.2 ± 1.09	−11.5 ± 0.2	−49.8 ± 1.04