Table 2 Binding free energies and energy components predicted by MM/GBSA (kcal/mol)
Targets | Compounds | ΔEvdW | ΔEelec | ΔGGB | ΔGSA | ΔGbind |
|---|---|---|---|---|---|---|
SRC | 11-O-protocatechuoylbergenin | -43.898 | -9.949 | 32.4601 | -6.0759 | -27.4629 |
epicatechin-3-gallate | -38.5333 | -19.4689 | 39.3057 | -5.9109 | -24.6023 | |
MAPK1 | 11-O-galloylbergenin | -32.4351 | -57.4738 | 69.5228 | -6.1725 | -26.5586 |
epicatechin-3-gallate | -36.0848 | -34.9626 | 59.5845 | -5.9323 | -17.3903 | |
ESR1 | epicatechin-3-gallate | -40.1026 | 86.9746 | -73.2195 | -7.0408 | -33.3846 |
bergenin | -37.8416 | -28.1287 | 42.872 | -6.0325 | -29.1308 | |
HSP90AA1 | 11-O-protocatechuoylbergenin | -43.6791 | -62.712 | 68.853 | -7.2154 | -44.7534 |
11-O-syringylbergenin | -50.4167 | -16.1588 | 39.7165 | -7.0517 | -33.9108 | |
MAPK8 | 11-O-galloylbergenin | -36.3445 | -73.5254 | 89.2117 | -5.7389 | -26.3971 |
11-O-syringylbergenin | -48.1223 | -35.6195 | 55.4045 | -6.9646 | -35.3019 |