Table 3.
Natural flavonoids docked against MAO-A PDB (2Z5X) showing docking score and free binding free energy (Kcal/mol) and inhibition constant Ki (µM) with no. of hydrogen bonds along with interacting amino acid residues.
| Sr. No | Name of the Lead | Binding Free Energy (Kcal/mol) | Inhibition Constant Ki (µM) | No. of Hydrogen Bonds | Interacting Amino Acid Residue |
|---|---|---|---|---|---|
| 1 | Kaempferol | −5.17 | 4.63 | 12 | 397 TRP, 352 PHE, 406 CYS, 444 TYR, 448 ALA, 303 VAL, 51ARG, 407 TYR, 52 THR, 435 THR, 305 LYS, 445 MET |
| 2 | Quercetin | −4.40 | 636.60 | 9 | 436 GLU, 448 ALA, 52 THR, 435 THR, 407 TYR,51 ARG, 406 CYS, 23 ILE, 445 MET |
| 3 | Apigenin | −7.65 | 2.61 | 8 | 305 LYS, 397 TRP, 448 ALA, 51 ARG, 406 CYS, 435 THR, 352 PHE, 407 TYR |
| 4 | Luteolin | −7.67 | 2.42 | 11 | 448 ALA, 23 ILE, 435 THR, 406 CYS, 303 VAL, 52 THR, 51 ARG, 397 TRP, 445 MET, 407 TYR,444TYR |
| 5 | Brofaromine (Standard) | −7.55 | 3.06 | 10 | 303 VAL, 397 TRP, 51 ARG, 52 THR, 406 CYS, 305 LYS, 445 MET, 407 TYR, 435 THR, 448 ALA |