Evidence-Based Complementary and Alternative Medicine

Research Article

Evaluation of the Inhibitory Effects of Bavachinin and Bavachin on Human Monoamine Oxidases A and B

Table 1

Docking affinity scores and possible H-bond formation by bavachinin (BNN) and bavachin (BVN) in comparison with reversible MAO-BI safinamide (SAF).


Ligand	MAO-A active site		MAO-B active site					MAO inhibition selectivity
Ligand	Docking Score	H-bonds Predicted	Docking Score	H-bonds Predicted	Å	Type	Active site residue	MAO inhibition selectivity

BNN	−1.06	0	−6.82	2	1.74	OH⋯O	THR: 201: A	B
BNN	−1.06	0	−6.82	2	2.37	HO⋯HN	THR: 201: A	B

BVN	−8.72	H₂O-726	−3.95	0	⋯	⋯	⋯	NA

SAF	−0.22	0	−6.12	3	1.77	NH⋯O	GLU: 84: A	B
					1.80	NH⋯O	THR: 201: A
					2.04	NH⋯O	PRO: 102: A

HYBRID Chemgauss4 scores: root mean square deviation less than 2 Å.
The type of H-bond between ligand and MAO active site amino acid residue.
Reference [38].