Table 2.
Energetic analysis of docked Compound A on ChEs.
| (A) AChE | ||||||
|---|---|---|---|---|---|---|
| Poses | MolDock Score [Grid] | E-Intra (vdw) | H-Bond (kcal/mol) | Non H-Bond (kcal/mol) | Pose Energy (kcal/mol) | Re-rank Score |
| Pose 1 | -125.374 | 71.119 | -4.192 | -4.192 | -124.1 | -104.41 |
| Pose 2 | -122.393 | 65.184 | -5.026 | -7.415 | -123.899 | -97.385 |
| Pose 3 | -122.31 | 75.752 | -6.849 | -7.294 | -121.124 | -92.751 |
| Pose 4 | -120.076 | 71.516 | -2.5 | -2.5 | -119.209 | -95.735 |
| Pose 5 | -120.037 | 75.257 | -2.5 | -2.5 | -118.721 | -92.9156 |
| (B) BChE | ||||||
| Poses | MolDock Score [Grid] | E-Intra (vdw) | H-Bond (kcal/mol) | Non H-Bond (kcal/mol) | Pose Energy (kcal/mol) | Re-rank Score |
| Pose 1 | -125.374 | 71.119 | -4.192 | -4.192 | -124.1 | -104.41 |
| Pose 2 | -122.393 | 65.184 | -5.026 | -7.415 | -123.899 | -97.385 |
| Pose 3 | -122.31 | 75.752 | -6.849 | -7.294 | -121.124 | -92.751 |
| Pose 4 | -120.076 | 71.516 | -2.5 | -2.5 | -119.209 | -95.735 |
| Pose 5 | -120.037 | 75.257 | -2.5 | -2.5 | -118.721 | -92.9156 |
Pose 1 for AChE and Pose 2 for BChE are selected as best model for further modeling studies. Selected poses are indicated as Italic fonts