Table 3.

The binding free energies were calculated by MM-GBSA method (kcal/mol).

Compd.	ΔEele	ΔEvdw	ΔGsol-np	ΔGsol-ele	ΔGpolara	ΔGnonpolarb	ΔHbind	TΔS	ΔGbind
19f	−30.48	−42.96	−5.84	42.76	12.28	−48.80	−36.52	−23.82	−12.70

^aΔGpolar = ΔEele + ΔEvdw.

^bΔGnonpolar = ΔGvdw + ΔGsol-np.