Table 3.
Molecular docking scores and MM-GBSA ΔG binding energies of in vitro most active compounds.
| Compounds | IFD Docking Scores (kcal/mol) | MM-GBSA ΔG Bind. (kcal/mol) | ||||
|---|---|---|---|---|---|---|
| AChE (PDB: 4M0F) | BChE (PDB: 6EQP) | MAO-A (PDB: 2Z5X) | AChE | BChE | MAO-A | |
| 5h | -12.274 | -10.379 | -14.009 | -79.05 | -66.56 | -84.13 |
| 5l | -12.647 | -10.658 | -13.747 | -80.74 | -63.87 | -82.20 |
| 5m | -11.946 | -10.780 | -13.672 | -77.38 | -88.42 | -83.77 |
| 5n | -12.164 | -10.728 | -15.440 | -81.81 | -71.62 | -83.86 |
| 5o | -12.823 | -10.467 | -13.944 | -74.38 | -55.94 | -85.54 |
| Galantamine | -8.024 | -5.183 | - | -35.81 | -41.84 | - |
| Clorgyline | - | - | -7.612 | - | - | -56.12 |