Evaluation of the Isoflavone Genistein as Reversible Human Monoamine Oxidase-A and -B Inhibitor

Table 1

Docking scores of GST and DZ within X-ray human monoamine oxidase-A and -B (MAO-A and MAO-B) active sites, in comparison with MAO selective inhibitors.

Ligand	MAO-A		MAO-B			Type	Amino acid
	Docking score	H-bonds predicted	Docking score	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

Ligands docked: daidzein (DZ); genistein (GST), with reported standards; rasagiline (RAS); harmine (2Z5X); 2-(2-benzofuranyl)-2-imidazoline (2XCG).
HYBRID Chemgauss 4 scores.
The 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.