Binding energy component and binding free energy for ligands from MM-PBSA (all energy terms are in kJ mol−1; using bootstrap analysis)
| System | Van der Waals energy | Electrostati energy | Polar solvation energy | Non-polar solvation energy | Binding free energy |
|---|---|---|---|---|---|
| H0L | –218.15 ± 1.79 | –10.71 ± 0.61 | 72.34 ± 1.79 | –21.10 ± 0.15 | –177.72 ± 1.69 |
| K-3-Rh | –199.62 ± 4.09 | –37.49 ± 1.34 | 115.22 ± 3.08 | –19.15 ± 0.27 | –140.86 ± 2.54 |
| Sitosterol | –219.42 ± 3.36 | –2.51 ± 0.48 | 59.10 ± 1.91 | –20.76 ± 0.29 | –183.68 ± 3.01 |