Table 1. Binding free energies^a of Amoxapine, its metabolites, and Loxapine with bacterial β-glucuronidase.

Ligand	ΔEvdw	ΔEelectrostatic	ΔGgas	ΔGPB	ΔGSA	ΔGsolvent	ΔGelectrostaticb	ΔGnpc	ΔGMMPBSA	Glide scored
AMOX	−42.41	−7.42	−49.82	23.27	−2.82	20.45	15.85	− 45.23	−29.38	−8.09
7-OHAMOX	−39.58	−7.28	−46.86	25.16	−2.74	22.43	17.88	− 42.32	−24.44	−8.33
8-OHAMOX	−38.92	−13.07	−51.99	34.06	−3.09	30.97	20.99	− 42.01	−21.02	−8.59
Loxapine	−45.48	−9.84	−55.32	47.49	−3.49	44.01	37.65	− 48.97	−11.32	−7.68

^aAll the energies are in kcal/mol; Snapshots extracted from the last 2 ns MD simulation were submitted to MMPBSA._py for the free energy calculation.

^bTotal electrostatic contribution: ΔG_{electrostatic} = ΔE_{electrostatic} + ΔG_PB

^cTotal nonpolar contribution: ΔG_np = ΔE_vdw + ΔG_SA

^dGlide docking score for initial poses.