Table 2.
The binding energies, numbers of hydrogen bonds, numbers of closest residues, and the interacting residues of the selected docked analogues into the active sites of both AChE and BuChE.
| Active Derivatives | Name of Enzyme | Free Binding Energy (kcal/mol) | Number of HBs | Number of Closest Residues | Interacting Residues |
|---|---|---|---|---|---|
| 21 | AChE | −11.23 | 1 | 23 | Phe330, Phe331, Tyr334, Asp72, Trp84, Tyr121 and Trp279 |
| BuChE | −10.88 | 1 | 22 | Tyr332, Phe329, Ala328, Trp82, Asp70, Gly116, Gly117, Trp231, Ser287 and Leu286 | |
| 16 | AChE | −10.77 | 1 | 21 | Trp84, Glu199, Tyr121, Trp279, Asp285, Tyr334 and Asp72 |
| BuChE | −9.89 | 1 | 24 | Trp231, Leu286, Pro285, Phe329, Asp70, Ile69, Ala328 and Trp82 | |
| 15 | AChE | −9.33 | 0 | 20 | Trp70, Trp84, Glu199, Phe331, Tyr334, Trp279 and Tyr70 |
| BuChE | −8.72 | 1 | 24 | Thr120, Asp70, Trp82, His438, Phe329, Trp231, Leu286 and Gly117 |