Table 1.
Compound codes, molecular structures, IC50 values, docking scores and binding affinity of the synthesized compounds against AChE and BChE.
| Comp. | AChEI (IC50) | Docking Score | Binding Energy (GBVI/WSA) | BChEI (IC50) | Docking Score | Binding Energy (GBVI/WSA) |
|---|---|---|---|---|---|---|
| h1 | 104.72 | –8.354 | –14.164 | 243.12 | –7.874 | –13.491 |
| h2 | 93.27 | –10.176 | –17.317 | 147.92 | –8.360 | –15.082 |
| h3 | 29.39 | –12.412 | –21.543 | 67.35 | –11.537 | –19.728 |
| h4 | 294.77 | –7.954 | –13.674 | 512.77 | –7.612 | –14.011 |
| h5 | 632.37 | –7.018 | –13.006 | 988.35 | –6.603 | –11.225 |
Note: GBVI/WSA (Generalized-Born Volume Integral/Weighted Surface Area) is a scoring function of the estimated free energy from a given pose of a binding ligand. Lower scores indicate a more favorable pose in all scoring functions. In the molecular docking studies, the choice of active and non-active molecules was based on binding energies and docking scores.