Table 2.

Interaction detail of phenolic compounds with xanthine oxidase enzyme.

Phenolic compounds	Ligand	Receptor	Interaction	Distance	E (kcal/mol)
C1	O5	S MOS1327	H-donor	4.02	−1.4
	C15	OE2 GLU802	H-donor	3.51	−0.5
	O4	N THR1010	H-acceptor	3.03	−0.8
	O4	OG1 THR1010	H-acceptor	2.76	−1.5
	O4	N VAL1011	H-acceptor	3.11	−1.2
	6-ring	6-ring PHE914	π-π	3.41	−0.0
C2	O3	SD MET770	H-donor	3.05	−1.8
	O4	SD MET770	H-donor	3.51	−0.6
	O8	OE1 GLU802	H-donor	2.52	−4.2
	O9	OG1 THR1010	H-donor	3.03	−0.7
	O5	ND2 ASN768	H-acceptor	2.89	−1.3
C3	O9	O ASN1073	H-donor	2.81	−1.7
	O10	OE1 GLU802	H-donor	2.93	−4.7
	O10	OE2 GLU802	H-donor	3.09	−0.6
	O6	NZ LYS771	H-acceptor	3.14	−4.3
	O8	OG SER876	H-acceptor	3.55	−0.5
	6-ring	6-ring PHE914	π-π	3.87	−0.0
C4	O9	OG1 THR1010	H-donor	3.38	−0.9
	O12	SD MET770	H-donor	4.03	−1.5
	O9	NH2 ARG880	H-acceptor	3.46	−0.7
	6-ring	6-ring PHE914	π-π	3.80	−0.0
C5	O9	OE1 GLU802	H-donor	2.68	−5.7
	O12	SD MET770	H-donor	4.41	−1.2
	O10	ND2 ASN768	H-acceptor	2.96	−0.8
	O12	ND2 ASN768	H-acceptor	3.07	−0.5
	6-ring	CD2 LEU1014	pi-H	3.57	−0.5
C6	O8	OE1 GLU802	H-donor	2.94	−4.6
	O8	OE2 GLU802	H-donor	3.06	−0.7
	O3	CE LYS771	H-acceptor	3.73	−0.6
	O6	NZ LYS771	H-acceptor	3.03	−2.8
	O7	OG SER876	H-acceptor	3.33	−1.2
	6-ring	6-ring PHE914	π-π	3.84	−0.0
C7	O4	CE LYS771	H-acceptor	3.15	−1.3
	O7	OG SER876	H-acceptor	2.69	−2.2
	6-ring	6-ring PHE914	π-π	3.41	−0.0
C8	O1	OG1 THR1010	H-donor	3.54	−0.5
	O3	OE1 GLU802	H-donor	3.34	−0.6
	C7	OE1 GLU802	H-donor	3.38	−0.5
	6-ring	6-ring PHE914	π-π	3.43	−0.0
Allopurinol	N1 1	OE1 GLU802	H-donor	2.94	−10.4
	C9A 10	O1 MOS1327	H-donor	3.85	−0.6
	O4 7	N VAL1011	H-acceptor	3.05	−1.2
	N5 9	N THR1010	H-acceptor	3.57	−0.7

C1, quercetin; C2, quercetin-3-rhamnoside; C3, 4,5-O-dicaffeoylquinic acid; C4, 3,5-O-dicaffeoylquinic acid; C5, 3,4-O-di-caffeoylquinic acid; C6, 4-O-caffeoylquinic acid; C7, 3-O-caffeoylquinic acid; and C8, caffeic acid.