Table 2.
Interactions between the insect acetylcholinesterase and the most promising molecules.
| Molecular Docking | Residues | Distance (Å) | Type | ΔG (kcal/mol) |
|---|---|---|---|---|
| I40 vs PDB ID 1QON | Trp-83 | 4.1/4.497 | Pi-Alkyl | −12.66 |
| Trp-83 | 3.66/5.66 | Pi-Pi Stacked | ||
| His-480 | 2.75 | Conventional Hydrogen Bond | ||
| Phe-371 | 4.88 | Pi-Alkyl | ||
| Try-370 | 3.79/4.18 | Pi-Pi Stacked | ||
| Try-370 | 2.99 | Pi-donor | ||
| Try-374 | 4.34 | Pi-Alkyl | ||
| Try-71 | 4.49 | Pi-Pi Stacked | ||
| Try-71 | 3.98 | Pi-donor | ||
| L46 vs PDB ID 1QON | Trp-83 | 5.00 | Pi-Alkyl | −6.94 |
| Try-370 | 4.37 | Pi-T-Stacked | ||
| Try-370 | 3.26 | Carbon Hydrogen Bond | ||
| Try-71 | 5.41 | Pi-Alkyl | ||
| Phe-330 | 4.39 | Pi-Alkyl | ||
| Phe-371 | 5.41 | Pi-Alkyl | ||
| L66 vs PDB ID 1QON | Trp-83 | 4.41 | Pi-Pi-Stacked | −9.55 |
| Trp-83 | 4.65 | Pi-Alkyl | ||
| Try-370 | 5.98 | Pi-Pi-Stacked | ||
| Try-371 | 4.01 | Pi-Alkyl | ||
| Try-324 | 3.68 | Carbon Hydrogen Bond | ||
| Try-374 | 3.89 | Pi-Sigma | ||
| Phe-371 | 4.55 | Pi-T-Stacked | ||
| L68 vs PDB ID 1QON | Try-370 | 1.73 | Convent. Hydrogen Bond | −1.33 |
| Try-370 | 3.32 | Carbon Hydrogen Bond | ||
| Try-374 | 3.98 | Pi-Sigma | ||
| Try-371 | 4.01 | Pi-Alkyl | ||
| Glu-80 | 2.80 | Convent. Hydrogen Bond |