Table 2.
The affinities of Ligands with the active site of AchE and binding energies by molecular docking.
| Ligand | Binding energy/kcal mol− 1 | Hydrophobic bonds | Conjugation | Hydrogen bond |
|---|---|---|---|---|
| EGCG | -10.231 | 13 |
CAS: His440, Trp84 PAS: Trp279 BNS: Phe330, Tyr121 Other: Tyr70, Phe290, Phe331, Tyr334 |
CAS: Trp84, Ser200 PAS: – BNS: Tyr121 |
| CPF | -7.201 | 9 |
CAS: His440, Trp84 PAS: – BNS: Phe330, Tyr121, Other: Phe331, Tyr334 |
CAS: – PAS: – BNS: Tyr121 |
| DDVP | -5.371 | 7 | – | – |
| MAL | -7.063 | 11 |
CAS: His440, Trp84 PAS: – BNS: Phe330, Tyr121 Other: Tyr70, Phe331, Tyr334 |
CAS: – PAS: – BNS: Tyr121 |