TABLE 3.
Binding score and interactions of compound 7, as compared to the co-crystallized ligand BACE1 inhibitor 6, toward the active cavity of CYP2D6 protein.
| Protein (PDB code) | Ligand | Binding score (kcal/mol) | Hydrophobic interactions | Hydrophilic interactions | Distance (A) | |
|---|---|---|---|---|---|---|
| CYP2D6 (4xrz) | BACE1 Inhibitor 6 | −12.06 | Phe120 | Ala209 | Asp301 | 3–50 |
| Leu213 | Ala305 | Cys443 | 4.28 | |||
| Val308 | Val370 | |||||
| Phe483 | Leu484 | |||||
| 7 | −12.97 | Leu110 | Phe112 | Glu216 | 3.18 | |
| Phe120 | Leu121 | Glu216 | 3.45 | |||
| Leu213 | Ile297 | Asp301 | 2.90 | |||
| Ala300 | Ala305 | Phe120 | 3.66 | |||
| Leu484 | ||||||