Table 3. Binding Free Energy Analysis (MMPBSA) of Protein–Ligand Complexes (kcal/mol)a.
| Comp. IDs | ΔEelec | ΔEvdw | ΔEGAS (elec + vdw) | PB-SOL (polar + np) | PB(total) (kcal/mol) | –TS | ΔGPB (kcal/mol) |
|---|---|---|---|---|---|---|---|
| AC1 | –6.04 | –25.12 | –31.16 | 12.52 | –18.64 | 7.21 | –11.43 |
| AC2 | –7.27 | –25.28 | –32.55 | 10.18 | –22.37 | 8.84 | –13.53 |
| AC3 | –6.21 | –23.32 | –29.53 | 10.12 | –19.41 | 6.92 | –12.49 |
a
ΔEelec = electrostatic energy computed using the MM force field, ΔEvdw = van der Waals contribution, GAS = total gas phase energy, PB-SOL = polar and nonpolar contributions to solvation, TS = entropy, ΔGPB = free energy of binding with entropy.