Table 2.
Calculation of docking energy and binding free energy for sedanolide and neocnidilide with hMAO-B (PDB: 2V5Z).
| Types | Name | Sedanolide | Neocnidilide |
|---|---|---|---|
| Molecular docking | CD ENERGY (kJ/mol) | ‒2.015 | ‒2.271 |
| CD INTERACTION ENERGY (kJ/mol) | ‒36.288 | ‒36.795 | |
| Molecular dynamics | ΔVDWAALS (kcal/mol) | ‒145.350 | ‒150.390 |
| ΔEEL (kcal/mol) | ‒112.550 | −128.200 | |
| ΔEGB (kcal/mol) | 125.500 | 138.090 | |
| ΔESURF (kcal/mol) | ‒16.000 | ‒15.900 | |
| ΔGGAS (kcal/mol) | ‒257.900 | ‒278.590 | |
| ΔGSOLV (kcal/mol) | 109.500 | 122.190 | |
| ΔTOTAL (kcal/mol) | ‒148.400 | ‒156.400 |