Table 3.

Post MD simulation binding energies of Fisetin and Nafamostat interaction with TMPRSS2.

	Fisetin (kcal/mol)	Nafamostat (kcal/mol)
Electrostatic	−26.43	−19.50
H-bond	−3.31	−2.47
Vander Waals energy	−37.89	−42.17
Lipophilic energy	−12.84	−2.80
Pi-pi packing correction	−1.49	−10.17
Solv GB	30.09	28.88
ΔGbind	−51.87	−48.23