Table 3 Binding free energies of receptor-ligand complexes calculated by the MM-PBSA method.
Energy | dan-shexinkumd-EGFR | dan-shexinkumd-AKT1 | cryptotanshinone-AKT1 |
|---|---|---|---|
Van der Waals Energy(KJ/mol) | -121.64 | -145.809 | -164.362 |
Electrostatic energy (kJ/mol) | -211.245 | -209.376 | 4.411 |
Polar solvation energy (KJ/mol) | 188.839 | 131.699 | 54.855 |
Nonpolar solvation Energy(KJ/mol) | -16.064 | -18.841 | -18.35 |
Total Binding Energy(KJ/mol) | -160.109 | -242.327 | -123.447 |
-T∆S(KJ/mol) | 19.832 | 26.454 | 3.779 |
Total Binding Free Energy(KJ/mol) | -140.277 | -215.874 | -119.668 |
