Table 1.

MM-PBSA Binding free energy for the five PL^PRO–compound and six 3CL^PRO–compound complexes.

Compound	Van der Waal energy (kJ/mol)	Electrostatic energy (kJ/mol)	Polar solvation energy (kJ/mol)	SASA energy (kJ/mol)	Binding free energy (kJ/mol)
PLPRO Hit Compounds
Bemcentinib	−133.533	−67.779	135.999	−13.151	−78.464
Pacritinib	−161.261	−5.222	72.476	−13.373	−107.380
Ergotamine	−164.065	−278.233	258.320	−16.082	−200.060
MFCD00832476	−144.428	−97.818	191.451	−13.318	−64.114
MFCD02180753	−157.661	−4.705	59.149	−13.784	−117.001
3CLPRO Hit Compounds
Clofazimine	−220.155	−7.036	81.063	−19.471	−165.599
Bemcentinib	−162.502	−233.925	180.432	−17.077	−233.071
Abivertinib	−244.313	−256.523	221.044	−21.576	−301.367
Dasabuvir	−246.323	−22.167	123.144	−20.809	−166.156
MFCD00832476	−209.214	−24.103	92.367	−17.706	−158.657
Leuconicine F	−130.320	−260.961	179.384	−12.425	−224.322