Table 2 The binding energy between the essential active components and the main pro-apoptotic targets
Protein Target | PDB ID | Ingredients | Binding Energy (Kcal/ Mol) | Average Binding Energy |
|---|---|---|---|---|
TP53 | 6SHZ,6SI3 | beta-sitosterol | -6.71, -8.08 | -7.395 |
physcion | -7.21, -7.51 | -7.36 | ||
crysophanol | -7.25, -7.53 | -7.39 | ||
aloe emodin | -7.0, -6.54 | -6.77 | ||
rhein | -7.83, -6.64 | -7.235 | ||
emodin | -7.04, -7.06 | -7.05 | ||
eupatin | -6.33, -5.54 | -5.935 | ||
hederagenin | -9.09, -8.48 | -8.785 | ||
campesterol | -7.58, -7.44 | -7.51 | ||
daucosterol_qt | -9.39, -9.47 | -9.43 | ||
toralactone | -7.36, -8.12 | -7.74 | ||
(-)-catechin | -7.8, -8.85 | -8.325 | ||
amygdalin | -4.75, -4.94 | -4.845 | ||
BAX | 6EB6, 6L95 | beta-sitosterol | -8.04, -6.87 | -7.455 |
physcion | -7.95, -5.38 | -6.665 | ||
crysophanol | -5.61, -5.43 | -5.52 | ||
aloe emodin | -5.7, -5.03 | -5.365 | ||
rhein | -6.49, -5.73 | -6.11 | ||
emodin | -5.9, -5.48 | -5.69 | ||
eupatin | -7.74, -4.81 | -6.275 | ||
hederagenin | -6.37, -6.86 | -6.615 | ||
campesterol | -6.01, -6.0 | -6.005 | ||
daucosterol_qt | -5.86, -5.38 | -5.62 | ||
toralactone | -5.93, -4.15 | -5.04 | ||
(-)-catechin | -4.89, -4.58 | -4.735 | ||
amygdalin | -2.79, -1.88 | -2.335 | ||
CASP3 | 3H0E,1NME | beta-sitosterol | -8.67, -8.33 | -8.5 |
physcion | -6.49, -6.56 | -6.525 | ||
crysophanol | -6.43, -5.95 | -6.19 | ||
aloe emodin | -7.03, -6.38 | -6.705 | ||
rhein | -6.31, -8.22 | -7.265 | ||
emodin | -6.28, -7.21 | -6.745 | ||
eupatin | -5.5, -6.45 | -5.975 | ||
hederagenin | -7.85, -6.81 | -7.33 | ||
campesterol | -9.13, -8.32 | -8.725 | ||
daucosterol_qt | -7.3, -6.58 | -6.94 | ||
toralactone | -6.37, -6.76 | -6.565 | ||
(-)-catechin | -5.6, -5.96 | -5.78 | ||
amygdalin | -2.76, -3.99 | -3.375 |