Table 4 The binding energy, average binding energy of the nine conformational modes of each ligand
Protein | Ligand | Binding Energy (kcal/mol) | Average ΔG of ligand conformers (kcal/mol) |
|---|---|---|---|
AKT1 | Silymarin | -9.40 | -9.00 \(\pm\) 0.27 |
Quercetin | -8.00 | -7.56 \(\pm\) 0.24 | |
Kaempferol | -7.60 | -7.28 \(\pm\) 0.16 | |
Gallic acid | -5.80 | -5.47 \(\pm\) 0.21 | |
Capivasertib | -8.60 | -7.86 \(\pm\) 0.32 | |
AR | Quercetin | -9.20 | -8.06 \(\pm\) 0.69 |
Kaempferol | -9.10 | -7.94 \(\pm\) 0.71 | |
Silymarin | -8.20 | -7.58 \(\pm\) 0.35 | |
Gallic acid | -5.60 | -6.13 \(\pm\) 0.27 | |
Testosterone | -6.90 | -6.59 \(\pm\) 0.19 |