Molecular mechanisms of Biyu decoction as treatment for psoriasis: A network pharmacology and molecular docking study

Table 1 Effective pharmaceutical active ingredients in Biyu decoction

Drug	Mol ID	Mol name	OB	DL
Cebaiye	MOL002005	Hinokinin	56.5	0.64
Cebaiye	MOL002034	(5aR, 8aS, 9R)-9-(3, 4, 5-trimethoxyphenyl)-5a, 6, 8a, 9-tetrahydro-5H-isobenzofurano[5, 6-f][1, 3]benzodioxol-8-one	52.7	0.83
Cebaiye	MOL000358	Beta-sitosterol (Diyu)	36.91	0.75
Cebaiye	MOL002032	Di-n-octylphthalate	40.59	0.4
Cebaiye	MOL002039	Isopimaric acid	36.2	0.28
Cebaiye	MOL000422	Kaempferol (Diyu, Gancao)	41.88	0.24
Cebaiye	MOL000098	Quercetin (Diyu, Gancao)	46.43	0.28
Diyu	MOL005858	3, 7, 8-tri-O-methylellagic acid	37.54	0.57
Diyu	MOL005860	3-O-galloylprocyanidin B-3	30.06	0.33
Diyu	MOL005399	Alexandrin_qt	36.91	0.75
Diyu	MOL005869	Daucostero_qt	36.91	0.75
Diyu	MOL005883	Gambiriin B-3	34.99	0.75
Diyu	MOL000211	Mairin (Gancao)	55.38	0.78
Diyu	MOL005862	Methyl 4, 6-di-O-galloyl-beta-D-glucopyranoside	48.07	0.68
Diyu	MOL005853	Methyl-2, 3, 6-tri-O-galloyl-β-D-glucopyranoside	44.95	0.67
Diyu	MOL005864	Methyl-6-O-galloyl-β-D-glucopyranoside	44.85	0.29
Diyu	MOL005880	Sauvissimoside R1	37.39	0.31
Gancao	MOL004924	(-)-medicocarpin	40.99	0.95
Gancao	MOL004941	(2R)-7-hydroxy-2-(4-hydroxyphenyl)chroman-4-one	71.12	0.18
Gancao	MOL004805	(2S)-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8, 8-dimethyl-2, 3-dihydropyrano[2, 3-f]chromen-4-one	31.79	0.72
Gancao	MOL004824	(2S)-6-(2, 4-dihydroxyphenyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2, 3-dihydrofuro[3, 2-g]chromen-7-one	60.25	0.63
Gancao	MOL004945	(2S)-7-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chroman-4-one	36.57	0.32
Gancao	MOL004815	(E)-1-(2, 4-dihydroxyphenyl)-3-(2, 2-dimethylchromen-6-yl)prop-2-en-1-one	39.62	0.35
Gancao	MOL004898	(E)-3-[3, 4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-1-(2, 4-dihydroxyphenyl)prop-2-en-1-one	46.27	0.31
Gancao	MOL004914	1, 3-dihydroxy-8, 9-dimethoxy-6-benzofurano[3, 2-c]chromenone	62.9	0.53
Gancao	MOL004913	1, 3-dihydroxy-9-methoxy-6-benzofurano[3, 2-c]chromenone	48.14	0.43
Gancao	MOL005013	18α-hydroxyglycyrrhetic acid	41.16	0.71
Gancao	MOL004959	1-methoxyphaseollidin	69.98	0.64
Gancao	MOL004866	2-(3, 4-dihydroxyphenyl)-5, 7-dihydroxy-6-(3-methylbut-2-enyl)chromone	44.15	0.41
Gancao	MOL004978	2-[(3R)-8, 8-dimethyl-3, 4-dihydro-2H-pyrano[6, 5-f]chromen-3-yl]-5-methoxyphenol	36.21	0.52
Gancao	MOL004849	3-(2, 4-dihydroxyphenyl)-8-(1, 1-dimethylprop-2-enyl)-7-hydroxy-5-methoxy-coumarin	59.62	0.43
Gancao	MOL004863	3-(3, 4-dihydroxyphenyl)-5, 7-dihydroxy-8-(3-methylbut-2-enyl)chromone	66.37	0.41
Gancao	MOL004905	3, 22-dihydroxy-11-oxo-delta(12)-oleanene-27-alpha-methoxycarbonyl-29-oic acid	34.32	0.55
Gancao	MOL004966	3'-hydroxy-4'-O-methylglabridin	43.71	0.57
Gancao	MOL004974	3'-methoxyglabridin	46.16	0.57
Gancao	MOL004864	5, 7-dihydroxy-3-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromone	30.49	0.41
Gancao	MOL004989	6-prenylated eriodictyol	39.22	0.41
Gancao	MOL004990	7, 2', 4'-trihydroxy-5-methoxy-3-arylcoumarin	83.71	0.27
Gancao	MOL004991	7-acetoxy-2-methylisoflavone	38.92	0.26
Gancao	MOL003896	7-methoxy-2-methyl isoflavone	42.56	0.2
Gancao	MOL004838	8-(6-hydroxy-2-benzofuranyl)-2, 2-dimethyl-5-chromenol	58.44	0.38
Gancao	MOL004993	8-prenylated eriodictyol	53.79	0.4
Gancao	MOL000417	Calycosin	47.75	0.24
Gancao	MOL005020	Dehydroglyasperins C	53.82	0.37
Gancao	MOL001792	Dihydroxyflavanone	32.76	0.18
Gancao	MOL004806	Euchrenone	30.29	0.57
Gancao	MOL004915	Eurycarpin A	43.28	0.37
Gancao	MOL000392	Formononetin	69.67	0.21
Gancao	MOL004996	Gadelaidic acid	30.7	0.2
Gancao	MOL004856	Gancaonin A	51.08	0.4
Gancao	MOL004857	Gancaonin B	48.79	0.45
Gancao	MOL005000	Gancaonin G	60.44	0.39
Gancao	MOL005001	Gancaonin H	50.1	0.78
Gancao	MOL004910	Glabranin	52.9	0.31
Gancao	MOL004911	Glabrene	46.27	0.44
Gancao	MOL004908	Glabridin	53.25	0.47
Gancao	MOL004912	Glabrone	52.51	0.5
Gancao	MOL004828	Glepidotin A	44.72	0.35
Gancao	MOL004829	Glepidotin B	64.46	0.34
Gancao	MOL004808	Glyasperin B	65.22	0.44
Gancao	MOL004811	Glyasperin C	45.56	0.4
Gancao	MOL004810	Glyasperin F	75.84	0.54
Gancao	MOL005007	Glyasperins M	72.67	0.59
Gancao	MOL004879	Glycyrin	52.61	0.47
Gancao	MOL002311	Glycyrol	90.78	0.67
Gancao	MOL004917	Glycyroside	37.25	0.79
Gancao	MOL005008	Glycyrrhiza flavonol A	41.28	0.6
Gancao	MOL004835	Glypallichalcone	61.6	0.19
Gancao	MOL004907	Glyzaglabrin	61.07	0.35
Gancao	MOL004957	3-(4-hydroxyphenyl)-7-methoxychromen-4-one	38.37	0.21
Gancao	MOL004985	Icos-5-enoic acid	30.7	0.2
Gancao	MOL001484	Inermine	75.18	0.54
Gancao	MOL004980	Inflacoumarin A	39.71	0.33
Gancao	MOL004948	Isoglycyrol	44.7	0.84
Gancao	MOL004949	Isolicoflavonol	45.17	0.42
Gancao	MOL000354	Isorhamnetin	49.6	0.31
Gancao	MOL004814	Isotrifoliol	31.94	0.42
Gancao	MOL000239	Jaranol	50.83	0.29
Gancao	MOL004988	Kanzonol F	32.47	0.89
Gancao	MOL004820	Kanzonols W	50.48	0.52
Gancao	MOL005003	Licoagrocarpin	58.81	0.58
Gancao	MOL005012	Licoagroisoflavone	57.28	0.49
Gancao	MOL000497	Licochalcone a	40.79	0.29
Gancao	MOL004841	Licochalcone B	76.76	0.19
Gancao	MOL004848	Licochalcone G	49.25	0.32
Gancao	MOL004882	Licocoumarone	33.21	0.36
Gancao	MOL004885	Licoisoflavanone	52.47	0.54
Gancao	MOL004883	Licoisoflavone	41.61	0.42
Gancao	MOL004884	Licoisoflavone B	38.93	0.55
Gancao	MOL004904	Licopyranocoumarin	80.36	0.65
Gancao	MOL004860	Licorice glycoside E	32.89	0.27
Gancao	MOL004855	Licoricone	63.58	0.47
Gancao	MOL004903	Liquiritin	65.69	0.74
Gancao	MOL003656	Lupiwighteone	51.64	0.37
Gancao	MOL002565	Medicarpin	49.22	0.34
Gancao	MOL004328	Naringenin	59.29	0.21
Gancao	MOL005016	Odoratin	49.95	0.3
Gancao	MOL005017	Phaseol	78.77	0.58
Gancao	MOL004833	Phaseolinisoflavan	32.01	0.45
Gancao	MOL004961	Quercetin der.	46.45	0.33
Gancao	MOL004827	Semilicoisoflavone B	48.78	0.55
Gancao	MOL004891	Shinpterocarpin	80.3	0.73
Gancao	MOL004935	Sigmoidin-B	34.88	0.41
Gancao	MOL000359	Sitosterol (Zicao)	36.91	0.75
Gancao	MOL000500	Vestitol	74.66	0.21
Gancao	MOL005018	Xambioona	54.85	0.87
Zicao	MOL002372	(6Z, 10E, 14E, 18E)-2, 6, 10, 15, 19, 23-hexamethyltetracosa-2, 6, 10, 14, 18, 22-hexaene	33.55	0.42
Zicao	MOL007715	[(1R)-1-(5, 8-dihydroxy-1, 4-dioxo-2-naphthyl)-4-methyl-pent-3-enyl] propanoate	54.64	0.29
Zicao	MOL007714	1-methoxyacetylshikonin	73.09	0.29
Zicao	MOL007734	5-[(E)-5-(3-furyl)-2-methyl-pent-2-enyl]-2, 3-dimethoxy-p-benzoquinone	61.8	0.24
Zicao	MOL007716	Acetylshikonin	62.39	0.27
Zicao	MOL007735	Des-O-methyllasiodiplodin	30.12	0.2
Zicao	MOL002883	Ethyl oleate (NF)	32.4	0.19
Zicao	MOL007722	Isoarnebin 4	64.79	0.2
Zicao	MOL007728	Lithospermidin A	75.08	0.38
Zicao	MOL007736	Lithospermidin B	60.48	0.39
Zicao	MOL001494	Mandenol	42	0.19

Mol: Molecular; ID: Identification; OB: Oral bioavailability; DL: Drug-like properties.

Table 2 Protein-protein interaction core network gene score

Name	Betweenness	Closeness	Degree	Eigenvector	LAC	Network
MAPK8	0.793650794	0.833333333	8	0.287379682	6.25	7.142857143
TP53	0.472222222	0.833333333	8	0.290343016	6.5	7.428571429
RELA	1.205555556	0.833333333	8	0.280704081	6	7.142857143
NFKBIA	0.222222222	0.714285714	6	0.217291564	4.666666667	5.6
STAT3	0.472222222	0.833333333	8	0.290343136	6.5	7.428571429
MAPK3	2.576984127	1	10	0.341228724	7.4	10
JUN	2.576984127	1	10	0.341228724	7.4	10
MAPK1	2.354761905	0.909090909	9	0.30924511	6.444444444	7.978571429
FOS	1.043650794	0.909090909	9	0.31924358	7.111111111	8.482142857
MAPK14	2.354761905	0.909090909	9	0.30924511	6.444444444	7.978571429
MYC	1.926984127	0.909090909	9	0.311044633	6.666666667	8.196428571

LAC: Local average connectivity.

Table 3 Docking results of the main active ingredients and core target molecules

Number	MAPK8/kaempferol Affinity (kcal/mol)	STAT3/licochalcone A Affinity (kcal/mol)
1	-8.7	-6.6
2	-8.7	-6.2
3	-8.6	-6
4	-8.6	-5.8
5	-8.5	-5.7
6	-8.4	-5.7
7	-8.2	-5.5
8	-8	-5.5
9	-8	-5.5
10	-7.9	-5.4
11	-7.8	-5.3
12	-7.7	-5.3
13	-7.7	-5.3
14	-7.6	-5.3
15	-7.5	-5.3
16	-7.4	-5.2
17	-7.4	-5.2
18	-7.3	-5.1
19	-7.2	-5.1
20	-7.1	-5

MAPK: Mitogen-activated protein kinase; STAT: Signal transducer and activator of transcription.