Table 1.
Liganda | MAO-A | MAO-B | Å | Typec | Amino acid | ||
---|---|---|---|---|---|---|---|
Docking scoreb | H-bonds predicted | Docking scoreb | H-bonds predicted | ||||
DZ | −6.9 | 0 | −12.8 | 1 | 2.32 | O⋯HN | THR: 201: A |
GST | −7.0 | 0 | −12.8 | 2 | 2.27 | OH⋯N | THR: 201: A |
1.41 | O⋯HN | THR: 201: A | |||||
| |||||||
RAS | −8.8 | 0 | −10.7 | 1 | 2.22 | NH⋯O | PRO: 102: A |
2Z5X | −8.4 | 0∗ | −11.6 | 1 | 1.76 | NH⋯O | PRO: 102: A |
2XCG | −12.7 | 0 | −9.8 | 2 | 1.32 | NH⋯O | PRO: 102: A |
2.24 | N⋯HO | TYR: 326: A |
aLigands docked: daidzein (DZ); genistein (GST), with reported standards; rasagiline (RAS); harmine (2Z5X); 2-(2-benzofuranyl)-2-imidazoline (2XCG).
bHYBRID Chemgauss 4 scores.
cThe type of H-bond between the ligand and the amino acid active site.
∗H-bond formed between the ligand and the water molecule active site.