Table 1.

Molecular mechanics Poisson–Boltzmann surface area (MM-PBSA) free energy components (kcal·mol⁻¹) for non-covalent interaction in the CisPt + Atox1, TransPt + Atox1 and OxaliPt + Atox1 models.

Component	CisPt + Atox1	TransPt + Atox1	OxaliPt + Atox1
Receptor	Atox1	Atox1	Atox1
Ligand	Cisplatin ligand	Transplatin ligand	Oxaliplatin ligand
ΔEele	−46.47	11.24	−35.54
ΔEvdw	−0.64	−2.47	−9.09
ΔEint	0.00	0.00	0.00
ΔGnp/solv	−8.86	−11.10	−14.93
ΔGpb/solv	45.06	−0.39	41.56
ΔGnp	−9.50	−13.57	−24.02
ΔGpb	−1.41	10.85	6.02
ΔHbinding	−10.91	−2.73	−18.00
TΔS	−16.19	−15.14	−13.87
ΔGbinding	5.28	12.41	−4.13

ΔG_pb = ΔE_ele + ΔG_pb/solv; ΔG_np = ΔE_vdw + ΔG_np/solv; ΔG_binding = ΔG_np + ΔG_pb + ΔE_int − ΔTS = ΔH_binding – ΔTS.