Table 5 Calculated Energy parameters for the post-MD CST complexes with selected compounds
Compounds | MM-PB(GB)SA binding free energy (kcal/mol) | |||||||
|---|---|---|---|---|---|---|---|---|
PB3 | PB4 | GB1 | GB2 | GB5 | GB6 | GB7 | GB8 | |
Withasomidienone | -25.11 | -23.75 | -31.76 | -26.99 | -26.22 | -21.13 | -23.22 | -23.17 |
2,4-methylene-cholesterol | -11.53 | -8.35 | -38.42 | -33.53 | -32.39 | -15.59 | -27.27 | -23.72 |
2,3-Didehydrosomnifericin | -29.96 | -24.26 | -40.84 | -35.11 | -34.63 | -28.47 | -31.83 | -32.11 |