Table 5.

Summary of the energy component of the complexes in kJ/mol. VdW — Van der Waal Energy, ELECTROSTATIC — Electrostatic Energy, PSE — Polar Solvation Energy, SASA — Solvent Accessible Surface Area Energy.

Complexes	VdW	Electrostatic	PSE	SASA	Binding energy
TMPRSS2-LIGAND1	–284.56 ± 10.57	–15.16 ± 7.36	130.11 ± 15.65	–21.14 ± 1.04	–190.75 ± 16.39
TMPRSS2-LIGAND2	–192.16 ± 12.25	–13.63 ± 7.01	81.81 ± 13.01	–16.19 ± 1.07	–140.16 ± 14.93