Treatment of Cardiovascular Disease by Traditional Chinese Medicine against Pregnane X Receptor

Table 1

Docking results and predicted pEC₅₀ for top TCM compounds and PNU-142721.

Name	CS*	Dock score	H-bond forming residues	H-bond quantity	Predicted activity*
					SVM*	MLR*	BNT*
Bis(4-hydroxybenzyl) ether mono-beta-D-glucopyranoside	11.00	100.59	Ser247, Gln285, His327, His407	6	5.17	2.92	5.29
Ixerisoside	10.00	103.44	Ser247, Gln285	2	6.34	4.22	5.23
Tangshenoside II	8.00	105.556	Ser247, Gln285, Met243	6	6.51	3.77	4.89
Ruine	8.00	104.085	Ser247, His407	4	5.24	2.73	5.22
Crotalaburnine	9.00	100.181	Ser247, Gln285	3	5.62	1.70	4.50
Dihydroferulic acid [3-(4-hydroxy-3-methoxyphenyl) propionic acid]	9.00	98.854	Gln285, His327, Met425	4	6.11	2.89	4.44
Corchoionoside C	8.00	99.075	Ser247, Met425	2	6.36	3.10	4.64
Beta-D-glucosyl-columbianetin	8.00	98.283	Gln285	1	6.05	3.96	5.24
Ethyl rosmarinate	8.00	97.721	Hisa327, His407	2	5.91	2.94	4.63
Persicarin	7.00	102.239	Ser247, Gln285	2	7.24	9.68	5.83
6beta,7beta,16beta,17-Tetrahydroxy-ent-kauranoic acid	7.00	100.892	Ser247, Gln285, His407	5	6.43	4.22	4.96
Androsin	7.00	99.939	Gln285, His327, His407	5	6.35	3.47	4.62
Baihuaqianhuoside	7.00	98.004	Ser247, Gln285, Met243	3	6.08	2.77	4.51
Eleutheroside B	7.00	97.823	Gln285	3	6.58	3.94	4.93
Androsin	6.00	102.747	Gln285, His327, His407	4	6.28	3.22	4.55
4-Hydroxy-3-methoxy-acetophenone-4-O-beta-D-glucopyranoside	6.00	99.008	Gln285, His407	3	6.35	3.47	4.62
Nortrachelogenin	6.00	98.94	Gln285, Met425	2	5.14	1.75	4.64
3-Methoxy-4-beta-D-glucopyranosyloxypropiophenone	5.00	98.645	Ser247, Gln285, His327	4	6.08	2.77	4.51
Azelaic acid	3.00	102.435	Ser247, His327, His407	4	7.16	5.44	3.63
Sulfoorientalol D	3.00	100.402	Gln285, His407	3	6.59	3.90	4.42
PNU-142721*	0	46.172	Ser247, Gln285, His407	1	5.72	0.54	4.10

PNU-142721: control.
CS: consensus score.
SVM: support vector machine.
MLR: multiple linear regression.
BNT: Bayesian network.
Predicted activity: −log (activity, where activity = % transactivation of PXR receptor × 10 𝜇mol/L).