Table 4.
Inhibition affinity by docking studies, of MAO isoforms by flavanones of Psoralea corylifolia extract.
| Sr. No | Natural Ligands | MAO-A Active Site PDB (2BXR) | MAO-B Active Site PDB (1GOS) | Overall Bonds | MAO Inhibition Selectivity | |||
|---|---|---|---|---|---|---|---|---|
| Docking Score | Predicted H-Bond | Docking Score | Predicted H-Bond | H-Bond | Active Site Residue | |||
| 1. | Bavachinin | −1.06 | 0 | −6.82 | 2 | OH⋯O HO⋯HN | THR:201: A THR:201: A | B |
| 3 | Safinamide | −0.22 | 0 | −6.12 | 3 | NH⋯O NH⋯O NH⋯O | GLU:84: A THR:201: A PRO:102: A | B |
| 4 | Bavachin | −8.72 | H2O-726 | −3.95 | 0 | ⋯ | ⋯ | NA |