. 2022 Jun 24;7(27):23083–23095. doi: 10.1021/acsomega.2c00336

Table 5. Results Calculated by Hydrogen Bond Analysis of the Complexes during MD Simulation^a.

polyphenols	acceptor	donor H	donor	fraction	averagedistance
	API 163@O4	ASP 85@H	ASP 85@N	0.12	2.91
apigenin	ASP 85@OD1	API 163@H9	API 163@O4	0.06	2.63
	ASP 85@OD2	API 163@H9	API 163@O4	0.05	2.63
	SER 116@O	LUT 163@H9	LUT 163@O5	0.12	2.75
	GLU 112@OE1	LUT 163@H9	LUT 163@O5	0.11	2.57
	GLU 112@OE1	LUT 163@H10	LUT 163@O6	0.11	2.57
luteolin	ASP 28@OD2	LUT 163@H10	LUT 163@O6	0.10	2.60
	ASP 28@OD2	LUT 163@H9	LUT 163@O5	0.10	2.60
	ASP 28@OD1	LUT 163@H9	LUT 163@O5	0.10	2.60
	ASP 28@OD1	LUT 163@H10	LUT 163@O6	0.08	2.61
	GLU 127@O	ERI 163@H10	ERI 163@O4	0.76	2.77
	ASP 129@OD2	ERI 163@H11	ERI 163@O5	0.70	2.62
	ASP 130@OD1	ERI 163@H12	ERI 163@O6	0.38	2.64
eriodictyol	ASP 130@OD2	ERI 163@H12	ERI 163@O6	0.30	2.64
	ERI 163@O4	THR 125@HG1	THR 125@OG1	0.24	2.87
	ASP 129@OD1	ERI 163@H11	ERI 163@O5	0.23	2.62
	ERI 163@O4	THR 125@H	THR 125@N	0.13	2.92
	ERI 163@O5	ASP 130@H	ASP 130@N	0.13	2.91

Here API, LUT, and ERI stand for the polyphenols apigenin, luteolin, and eriodictyol, respectively.

Table 5. Results Calculated by Hydrogen Bond Analysis of the Complexes during MD Simulationa.