Table 2. Binding free energies calculated by SIE method (kcal·mol−1).
| aEnergy | PMI+MDMX | pDI+MDMX | WK23+MDMX | WW8+MDMX |
|---|---|---|---|---|
| ΔEvdW | -61.11±2.08 b | -58.54±2.41 | -36.57±1.11 | -37.82±1.44 |
| ΔEc | -64.99±7.48 | -66.67±9.82 | -15.84±2.87 | -21.58±3.68 |
| γ·ΔMSA | -11.67±0.58 | -10.84±0.61 | -6.29±0.12 | -6.91±0.42 |
| ΔGR | 63.13±6.73 | 68.98±7.53 | 20.52±3.05 | 26.23±3.45 |
| C | -2.89±0.0 | -2.89±0.00 | -2.89±0.0 | -2.89±0.00 |
| ΔGbind | -10.71±0.47 | -9.92±1.97 | -6.89±0.30 | -7.09±3.54 |
aΔEvdW represent the van der Waals interaction energy between inhibitors and MDMX
ΔEc is the intermolecular Coulomb interaction energy; γ·ΔMSA corresponds to the hydrophobic interaction related with the molecular surface area upon binding; ΔGR is the reaction field energy change between the bound and free states
bThe signs “±” represent standard errors.