Table 2.
Binding modes of embelin docked to AChE active sites.
| Compounds | Docked pose |
CDocker interaction energy (-kcal/mol) |
Non-bond interactions |
|---|---|---|---|
| E2020 (reference) |  |
48.5319 | Hydrogen Bonds E2020 to PHE288 E2020 to ASP72 E2020 to SER286 E2020 to TYR70 Hydrophobic interactions -Pi-Sigma E2020 to PHE330 E2020 to TRP84 E2020 to TRP279 E2020 to PHE331 E2020 to TYR334 |
| Embelin |  |
65.7525 | Hydrogen Bonds Embelin to GLY118 Embelin to GLY119 Embelin to GLY199 Embelin to ALA201 Embelin to SER200 Embelin to HIS440 Hydrophobic interactions -Pi-Pi Embelin to HIS440 Electrostatic interactions HIS440 to Embelin Embelin to PHE330 |