Table 1.
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 |
ΔGpb = ΔEele + ΔGpb/solv; ΔGnp = ΔEvdw + ΔGnp/solv; ΔGbinding = ΔGnp + ΔGpb + ΔEint − ΔTS = ΔHbinding – ΔTS.