Table 3.
Binding modes of embelin docked to Aβ active sites (monomers and fibrils).
| PDB ID | Docked pose | CDocker interaction energy (-kcal/mol) | Non-bond interactions |
|---|---|---|---|
| 1BA4 (Aβ 1−40) |
 |
34.1594 | Hydrogen Bonds Embelin to ASP1 Hydrophobic interactions Embelin to PHE20 Electrostatic interactions Embelin to PHE20 |
| 1Z0Q (Aβ 1−42) |
 |
24.2574 | Hydrogen Bonds Embelin to HIS14 |
| 2BEG (5Aβ 17−42) |
 |
38.7666 | Hydrogen Bonds Embelin to GLY38 Hydrophobic interactions Embelin to ALA42 Embelin to ALA42 Embelin to LEU17 Embelin to LEU17 Embelin to VAL40 Electrostatic interactions Embelin to PHE19 |
| 2LMN (6Aβ 9−40) |
 |
54.0122 | Hydrogen Bond Embelin to VAL36 Hydrophobic interactions Embelin to MET35 Embelin to LEU34 |