Table 4.
Binding affinity of secondary metabolites of Ailanthus altissima with AChE.
| Ligand No. | Ligands Chemical Name | Binding Affinity (kcal/mol) |
Type of Interactions |
|
|---|---|---|---|---|
| Hydrophobic Interactions | Hydrogen Bonding | |||
| 1. | Sphalleroside A | −8.20 | Phe290, Phe331, Tyr334 | Ser122, Glu199, His440 |
| 2. | Verbenalin | −8.60 | Asp72, Trp84, Tyr121, Phe330 | Gly118 |
| 3. | 4′-O-Methyldavidioside | −8.35 | Phe330, Phe331, Tyr334 | Asp72, Tyr121, Ser286 |
| 4. | 2′,4′-Dihydroxy-2,3′,6′-trimethoxychalcone | −7.48 | Phe331, Tyr334 | Gly117, Tyr130, Glu199 |
| 5. | Heteroflavanone A | −8.34 | Tyr121, Phe330, Phe331, Tyr334 | Phe288 |
| 6. | Kanokoside A | −9.89 | Tyr121, Leu282, Phe290, Tyr334 | Trp84, Gly118, Glu199, Phe288, His440 |
| 7. | Lophirone J | −8.25 | Asp72, Trp84, Tyr121, Phe330, Tyr334 | --- |
| 8. | (E)-Squamosamide | −8.79 | Tyr121, Trp279, Phe330, Phe331, Tyr334 | Glu199, Phe288, Phe330 |
| 9. | Lonchocarpenin | −9.04 | Asp72, Trp84, Phe330, Phe331, Tyr334, Ile444 | Tyr121, Phe288 |
| 10. | Cyclotricuspidogenin C | −9.08 | Tyr70, Asp72, Trp84, Trp279, Phe290, Phe330, Phe331, Tyr334, Ile444 | Gly118, Glu199, Phe330, His440 |
| 11. | 12-oxo-10Z-octadecenoic acid | −8.00 | Trp84, Phe330, Phe331, Tyr334 | --- |
| 12. | Cyclopassifloic acid B | −9.45 | Trp84, Tyr121, Phe290, Phe330, Phe331, Tyr334 | Tyr70, Gly117, Gly118, Glu199 |
| 13. | Conessine | −8.31 | Trp84, Tyr121, Phe330, Phe331, Tyr334, Ile444 | Gly117 |
| 14. | Cognate Ligand | −9.04 | Trp84, Gly117, Gly118, Trp279 Phe330, Phe331, Tyr334. | --- |