Docking Studies on Potential Mechanisms for Decreasing Insulin Resistance by the Tangzhiqing Herbal Formula

Table 5

Docking scores of selected natural products with PPARs.

No.	Compound	PPARα		PPARδ		PPARγ
		CDOCKER (kcal/mol)	Ligandfit (kcal/mol)	CDOCKER (kcal/mol)	Ligandfit (kcal/mol)	CDOCKER (kcal/mol)	Ligandfit (kcal/mol)
1	13 M/GW0/544^Δ	66.32	133.93	52.16	114.36	72.33	139.13
2	Nuciferine	38.01	—	19.99	—	43.04	37.02
3	Rutin	72.05	137.70	43.55	95.30	84.32	112.01
4	1-Deoxynojirimycin	20.07	—	20.45	—	21.17	—
5	Salvianolic acid A	65.91	135.36	65.44	113.77	70.32	122.67
6	Salvianolic acid B	77.34	155.10	43.67	—	61.24	116.77
7	Salvianolic acid C	68.31	137.90	45.09	100.83	89.51	136.18
8	Danshensu	30.96	—	23.60	—	35.06	—
9	Rosmarinic acid	48.40	114.79	27.61	75.29	57.83	72.71
10	Tanshinone IIA	37.60	73.90	18.06	63.29	31.17	—
11	Cryptotanshinone	35.54	71.71	18.90	59.27	31.79	—
12	Dihydrotanshinone I	37.15	75.01	18.61	51.19	36.58	—
13	Quercitrin	51.47	82.54	33.36	55.72	54.94	67.02
14	Paeoniflorin	44.79	103.09	32.11	70.69	43.97	—

^ΔInitial ligand; 13M for PPARα (3VI8), GW0 for PPARδ (3TKM), and 544 for PPARγ (1K74).