. 2016 Mar 28;2016:1423052. doi: 10.1155/2016/1423052

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^a	MAO-A		MAO-B		Å	Type^c	Amino acid
Ligand^a	Docking score^b	H-bonds predicted	Docking score^b	H-bonds predicted	Å	Type^c	Amino acid
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

^aLigands docked: daidzein (DZ); genistein (GST), with reported standards; rasagiline (RAS); harmine (2Z5X); 2-(2-benzofuranyl)-2-imidazoline (2XCG).

^bHYBRID Chemgauss 4 scores.

^cThe 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.