Table 1.

Binding free energy components for protein–ligand interactions of hMOR–naltrexone, hMOR–NTXOL, and hMOR–HMNTXOL systems calculated using the MMGBSA approach (values in kcal/mol).

Systems	ΔEMM	ΔGsolv-GBSA	ΔGMMGBSA
hMOR–naltrexone	−71.36 ± 7.12	37.97 ± 6.11	−33.39 ± 2.68
hMOR–NTXOL	−39.43 ±11.8	8.76 ± 1.0	−30.67 ± 2.95
hMOR–HMNTXOL	−49.99 ± 8.5	20.36 ± 8.7	29.63 ± 2.62