Table 2.
Docking profile of natural flavonoids from Sideritis, against MAO-A PDB (2Z5X) and MAO-B PDB (2XFU) with docking score and free binding energy (ΔG) and Ki (μM).
| Sr. No | Flavonoid | Binding Score Energy Value for MAO-A (Kcal/mol) | Calculated Ki for MAO-A (μM) | Binding Score Energy Value for MAO-B (Kcal/mol) | Calculated Ki for MAO-B (μM) |
|---|---|---|---|---|---|
| 1 | Isoscutellarein 7-O-[6′′′-O-acetyl-β-d-allopyranosyl-(1→2)]-6″-O-acetyl-β-d-glucopyranoside | −3.81 | 1660.00 | 8.92 | - |
| 2 | Salvigenin | −8.30 | 0.867 | −7.51 | 3.63 |
| 3 | Isoscutellarein 7-O-[6′′′-O-acetyl-β-d-allopyranosyl-(1→2)]-β-d-glucopyranoside | −4.15 | 930.10 | 5.79 | - |
| 4 | Xanthomicrol | −7.80 | 1.90 | −5.78 | 64.26 |