Table 2.
Binding free energy of TTR complexes, obtained by the MMPBSA method. VDWAALS = van der Waals contribution; EEL = electrostatic energy; EPB = electrostatic contribution to the solvation free energy calculated by Poisson-Boltzmann method; ENPOLAR = nonpolar solvation free energy contribution; EDISPER = dispersion term; ΔGtot = final estimated binding free energy in kcal/mol.
| ENERGY (kcal/mol) | SG2 | SG12 | T1AM | SG6 | Tafamidis |
|---|---|---|---|---|---|
| EEL | -28.18 | -29.78 | -38.44 | -30.65 | -36.10 |
| WDV | -236.43 | -212.91 | -241.22 | 107.02 | 124.46 |
| EPB | 246.31 | 228.47 | 260.06 | -105.57 | -116.50 |
| ENPOLAR | -24.44 | -23.53 | -26.68 | -25.74 | -25.71 |
| EDISPER | 40.77 | 39.63 | 46.96 | 43.23 | 45.94 |
| ΔGtot | -1.97 | 1.87 | 0.67 | -11.72 | -7.90 |