Table 2 Docking score and predicted protein–ligand interaction of the top ten compounds selected in virtual screening
From: SNAP25 is a potential target for early stage Alzheimer’s disease and Parkinson’s disease
Drug name | Molecular formula | Docking Score (kcal/mol) | Noncovalent interactions | Residues |
|---|---|---|---|---|
Pazopanib | C21H23N7O2S | − 9.2 | 6 Hydrophobic interactions, 7 H-bonds | ALA18C, HIS139D, GLU143D, ILE195B, MET14C, GLN15C, ALA18C, LYS189B, ALA191B, LEU192B, ARG198B |
S-apomorphine | C17H17NO2 | − 9.1 | 8 Hydrophobic interactions, 1 H-bond, 1 salt bridge | ALA22C, ARG142D, GLU143D, ILE195B, ARG198B, SER25C, GLU143D |
Paliperidone | C23H27FN4O3 | − 8.9 | 5 hydrophobic interactions, 1 H-bond | GLN15C, GLU143D, ILE195B, ARG198B, HIS139D |
Cromolyn | C23H16O11 | − 8.9 | 6 Hydrophobic interactions, 4 H-bonds, 1 salt bridge | ALA18C, ASP19C, GLU143D, ALA191B, ILE195B, GLN15C, LEU21C, ARG142D, HIS199B |
Risperdal | C23H27FN4O2 | − 8.8 | 5 Hydrophobic interactions, 1 H-bond | ALA18C, GLU143D, ALA191B, ILE195B, ARG198B, HIS139D |
Troglitazone | C24H27NO5S | − 8.8 | 7 Hydrophobic interactions, 1 H-bond | ALA18C, ALA22C, HIS139D, GLU143D, ALA191B, LEU192B, ILE195B, ARG198B |
Fanapt | C24H27FN2O4 | − 8.8 | 6 Hydrophobic interactions, 3 H-bonds | ALA18C, ALA22C, GLU143D, ILE195B, LYS189B, ALA191B, LEU192B |
Cinacalcet | C22H22F3N | − 8.8 | 8 Hydrophobic interactions, 1 H-bond | GLN15C, ALA18C, GLU143D, ILE195B, ARG198B, HIS139D |
Alaway | C23H23NO5S | − 8.7 | 4 Hydrophobic interactions, 1 H-bond | ALA22C, ARG142D, GLU143D, ILE195B, ALA18C |
Zelboraf | C23H18ClF2N3O3S | − 8.7 | 5 Hydrophobic interactions, 3 H-bonds, 1 halogen bond | ALA18C, ALA22C, ALA191B, ILE195B, ASP19C, GLU143D, ARG198B, LYS189B |