Mechanism of Jianpi Qingchang Huashi Recipe in treating ulcerative colitis: A study based on network pharmacology and molecular docking

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World Journal of Clinical Cases

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World J Clin Cases. Sep 16, 2021; 9(26): 7653-7670
Published online Sep 16, 2021. doi: 10.12998/wjcc.v9.i26.7653

Table 1 Jianpi Qingchang Huashi Recipe main active ingredients

No.	MOL ID	Compound	Source	No.	MOL ID	Compound	Source
1	MOL001006	poriferasta-7,22E-dien-3beta-ol	Codonopsis	92	MOL004806	euchrenone	Radix Glycyrrhizae
2	MOL002140	Perlolyrine	Codonopsis	93	MOL004808	glyasperin B	Radix Glycyrrhizae
3	MOL003036	ZINC03978781	Codonopsis	94	MOL004810	glyasperin F	Radix Glycyrrhizae
4	MOL004355	Spinasterol	Codonopsis	95	MOL004811	Glyasperin C	Radix Glycyrrhizae
5	MOL005321	Frutinone A	Codonopsis	96	MOL004814	Isotrifoliol	Radix Glycyrrhizae
6	MOL006774	stigmast-7-enol	Codonopsis	97	MOL004815	(E)-1-(2,4-dihydroxyphenyl)-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one	Radix Glycyrrhizae
7	MOL007059	3-beta-Hydroxymethyllenetanshiquinone	Codonopsis	98	MOL004820	kanzonols W	Radix Glycyrrhizae
8	MOL007514	methyl icosa-11,14-dienoate	Codonopsis	99	MOL004824	(2S)-6-(2,4-dihydroxyphenyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-7-one	Radix Glycyrrhizae
9	MOL008393	7-(beta-Xylosyl)cephalomannine_qt	Codonopsis	100	MOL004827	Semilicoisoflavone B	Radix Glycyrrhizae
10	MOL008397	Daturilin	Codonopsis	101	MOL004828	Glepidotin A	Radix Glycyrrhizae
11	MOL008400	glycitein	Codonopsis	102	MOL004829	Glepidotin B	Radix Glycyrrhizae
12	MOL008407	(8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one	Codonopsis	103	MOL004833	Phaseolinisoflavan	Radix Glycyrrhizae
13	MOL008411	11-Hydroxyrankinidine	Codonopsis	104	MOL004835	Glypallichalcone	Radix Glycyrrhizae
14	MOL000033	(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R,5S)-5-propan-2-yloctan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol	Astragalus	105	MOL004838	8-(6-hydroxy-2-benzofuranyl)-2,2-dimethyl-5-chromenol	Radix Glycyrrhizae
15	MOL000371	3,9-di-O-methylnissolin	Astragalus	106	MOL004841	Licochalcone B	Radix Glycyrrhizae
16	MOL000378	7-O-methylisomucronulatol	Astragalus	107	MOL004848	licochalcone G	Radix Glycyrrhizae
17	MOL000379	9,10-dimethoxypterocarpan-3-O-β-D-glucoside	Astragalus	108	MOL004849	3-(2,4-dihydroxyphenyl)-8-(1,1-dimethylprop-2-enyl)-7-hydroxy-5-methoxy-coumarin	Radix Glycyrrhizae
18	MOL000380	(6aR,11aR)-9,10-dimethoxy-6a,11a-dihydro-6H-benzofurano[3,2-c]chromen-3-ol	Astragalus	109	MOL004855	Licoricone	Radix Glycyrrhizae
19	MOL000387	Bifendate	Astragalus	110	MOL004856	Gancaonin A	Radix Glycyrrhizae
20	MOL000433	FA	Astragalus	111	MOL004857	Gancaonin B	Radix Glycyrrhizae
21	MOL000439	isomucronulatol-7,2'-di-O-glucosiole	Astragalus	112	MOL004863	3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromone	Radix Glycyrrhizae
22	MOL000442	1,7-Dihydroxy-3,9-dimethoxy pterocarpene	Astragalus	113	MOL004864	5,7-dihydroxy-3-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromone	Radix Glycyrrhizae
23	MOL001454	berberine	Rhizoma Coptis	114	MOL004866	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)chromone	Radix Glycyrrhizae
24	MOL002894	berberrubine	Rhizoma Coptis	115	MOL004879	Glycyrin	Radix Glycyrrhizae
25	MOL002903	(R)-Canadine	Rhizoma Coptis	116	MOL004882	Licocoumarone	Radix Glycyrrhizae
26	MOL002904	Berlambine	Rhizoma Coptis	117	MOL004883	Licoisoflavone	Radix Glycyrrhizae
27	MOL002907	Corchoroside A_qt	Rhizoma Coptis	118	MOL004884	Licoisoflavone B	Radix Glycyrrhizae
28	MOL000622	Magnograndiolide	Rhizoma Coptis	119	MOL004885	licoisoflavanone	Radix Glycyrrhizae
29	MOL000785	palmatine	Rhizoma Coptis	120	MOL004891	shinpterocarpin	Radix Glycyrrhizae
30	MOL002668	Worenine	Rhizoma Coptis	121	MOL004898	(E)-3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one	Radix Glycyrrhizae
31	MOL000273	(2R)-2-[(3S,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid	Poria cocos	122	MOL004903	liquiritin	Radix Glycyrrhizae
32	MOL000275	trametenolic acid	Poria cocos	123	MOL004904	licopyranocoumarin	Radix Glycyrrhizae
33	MOL000279	Cerevisterol	Poria cocos	124	MOL004907	Glyzaglabrin	Radix Glycyrrhizae
34	MOL000282	ergosta-7,22E-dien-3beta-ol	Poria cocos	125	MOL004908	Glabridin	Radix Glycyrrhizae
35	MOL000283	Ergosterol peroxide	Poria cocos	126	MOL004910	Glabranin	Radix Glycyrrhizae
36	MOL005815	Citromitin	Tangerine Peel	127	MOL004911	Glabrene	Radix Glycyrrhizae
37	MOL005828	nobiletin	Tangerine Peel	128	MOL004912	Glabrone	Radix Glycyrrhizae
38	MOL001323	Sitosterol alpha1	Coix Seed	129	MOL004913	1,3-dihydroxy-9-methoxy-6-benzofurano[3,2-c]chromenone	Radix Glycyrrhizae
39	MOL001494	Mandenol	Coix Seed	130	MOL004914	1,3-dihydroxy-8,9-dimethoxy-6-benzofurano[3,2-c]chromenone	Radix Glycyrrhizae
40	MOL008121	2-Monoolein	Coix Seed	131	MOL004915	Eurycarpin A	Radix Glycyrrhizae
41	MOL000953	CLR	Coix Seed	132	MOL004924	(-)-Medicocarpin	Radix Glycyrrhizae
42	MOL000831	Alisol B monoacetate	Alisma	133	MOL004935	Sigmoidin-B	Radix Glycyrrhizae
43	MOL000849	16β-methoxyalisol B monoacetate	Alisma	134	MOL004941	(2R)-7-hydroxy-2-(4-hydroxyphenyl)chroman-4-one	Radix Glycyrrhizae
44	MOL000853	alisol B	Alisma	135	MOL004945	(2S)-7-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chroman-4-one	Radix Glycyrrhizae
45	MOL000856	alisol C monoacetate	Alisma	136	MOL004948	Isoglycyrol	Radix Glycyrrhizae
46	MOL002464	1-Monolinolein	Alisma	137	MOL004949	Isolicoflavonol	Radix Glycyrrhizae
47	MOL000862	[(1S,3R)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]butyl] acetate	Alisma	138	MOL004957	HMO	Radix Glycyrrhizae
48	MOL001439	arachidonic acid	Purslane	139	MOL004959	1-Methoxyphaseollidin	Radix Glycyrrhizae
49	MOL003578	Cycloartenol	Purslane	140	MOL004961	Quercetin der.	Radix Glycyrrhizae
50	MOL002773	beta-carotene	Purslane	141	MOL004966	3'-Hydroxy-4'-O-Methylglabridin	Radix Glycyrrhizae
51	MOL006657	isobetanidin	Purslane	142	MOL000497	licochalcone a	Radix Glycyrrhizae
52	MOL006662	isobetanin_qt	Purslane	143	MOL004974	3'-Methoxyglabridin	Radix Glycyrrhizae
53	MOL005399	alexandrin_qt	Radix Sanguisorbae	144	MOL004978	2-[(3R)-8,8-dimethyl-3,4-dihydro-2H-pyrano[6,5-f]chromen-3-yl]-5-methoxyphenol	Radix Glycyrrhizae
54	MOL005853	methyl-2,3,6-tri-O-galloyl-β-D-glucopyranoside	Radix Sanguisorbae	145	MOL004980	Inflacoumarin A	Radix Glycyrrhizae
55	MOL005858	3,7,8-Tri-O-methylellagic acid	Radix Sanguisorbae	146	MOL004985	icos-5-enoic acid	Radix Glycyrrhizae
56	MOL005864	methyl-6-O-galloyl-β-D-glucopyranoside	Radix Sanguisorbae	147	MOL004988	Kanzonol F	Radix Glycyrrhizae
57	MOL005869	daucostero_qt	Radix Sanguisorbae	148	MOL004989	6-prenylated eriodictyol	Radix Glycyrrhizae
58	MOL010813	Benzo[a]carbazole	Radix Aucklandiae	149	MOL004990	7,2',4'-trihydroxy－5-methoxy-3－arylcoumarin	Radix Glycyrrhizae
59	MOL010828	cynaropicrin	Radix Aucklandiae	150	MOL004991	7-Acetoxy-2-methylisoflavone	Radix Glycyrrhizae
60	MOL001689	acacetin	Scutellaria	151	MOL004993	8-prenylated eriodictyol	Radix Glycyrrhizae
61	MOL000173	wogonin	Scutellaria	152	MOL004996	gadelaidic acid	Radix Glycyrrhizae
62	MOL000228	(2R)-7-hydroxy-5-methoxy-2-phenylchroman-4-one	Scutellaria	153	MOL000500	Vestitol	Radix Glycyrrhizae
63	MOL002714	baicalein	Scutellaria	154	MOL005000	Gancaonin G	Radix Glycyrrhizae
64	MOL002909	5,7,2,5-tetrahydroxy-8,6-dimethoxyflavone	Scutellaria	155	MOL005001	Gancaonin H	Radix Glycyrrhizae
65	MOL002910	Carthamidin	Scutellaria	156	MOL005003	Licoagrocarpin	Radix Glycyrrhizae
66	MOL002913	Dihydrobaicalin_qt	Scutellaria	157	MOL005007	Glyasperins M	Radix Glycyrrhizae
67	MOL002914	Eriodyctiol (flavanone)	Scutellaria	158	MOL005008	Glycyrrhiza flavonol A	Radix Glycyrrhizae
68	MOL002915	Salvigenin	Scutellaria	159	MOL005012	Licoagroisoflavone	Radix Glycyrrhizae
69	MOL002917	5,2',6'-Trihydroxy-7,8-dimethoxyflavone	Scutellaria	160	MOL005016	Odoratin	Radix Glycyrrhizae
70	MOL002925	5,7,2',6'-Tetrahydroxyflavone	Scutellaria	161	MOL005017	Phaseol	Radix Glycyrrhizae
71	MOL002927	Skullcapflavone II	Scutellaria	162	MOL005018	Xambioona	Radix Glycyrrhizae
72	MOL002928	oroxylin a	Scutellaria	163	MOL005020	dehydroglyasperins C	Radix Glycyrrhizae
73	MOL002932	Panicolin	Scutellaria	164	MOL002879	Diop	Codonopsis Scutellaria
74	MOL002933	5,7,4'-Trihydroxy-8-methoxyflavone	Scutellaria	165	MOL000449	Stigmasterol	Codonopsis Scutellaria Coix Seed Radix Aucklandiae
75	MOL002934	NEOBAICALEIN	Scutellaria	166	MOL003896	7-Methoxy-2-methyl isoflavone	Codonopsis Radix Glycyrrhizae
76	MOL002937	DIHYDROOROXYLIN	Scutellaria	167	MOL000006	luteolin	Codonopsis Purslane
77	MOL000525	Norwogonin	Scutellaria	168	MOL000211	Mairin	Astragalus Radix SanguisorbaeRadix Aucklandiae Radix Glycyrrhizae
78	MOL000552	5,2'-Dihydroxy-6,7,8-trimethoxyflavone	Scutellaria	169	MOL000239	Jaranol	Astragalus Radix Glycyrrhizae
79	MOL000073	ent-Epicatechin	Scutellaria	170	MOL000296	hederagenin	Astragalus Poria cocos
80	MOL001490	bis[(2S)-2-ethylhexyl] benzene-1,2-dicarboxylate	Scutellaria	171	MOL000354	isorhamnetin	Astragalus Radix Glycyrrhizae
81	MOL008206	Moslosooflavone	Scutellaria	172	MOL000392	formononetin	Astragalus Radix Glycyrrhizae
82	MOL010415	11,13-Eicosadienoic acid, methyl ester	Scutellaria	173	MOL000417	Calycosin	Astragalus Radix Glycyrrhizae
83	MOL012245	5,7,4'-trihydroxy-6-methoxyflavanone	Scutellaria	174	MOL000422	kaempferol	Astragalus Purslane Radix SanguisorbaeRadix Glycyrrhizae
84	MOL012246	5,7,4'-trihydroxy-8-methoxyflavanone	Scutellaria	175	MOL000098	quercetin	Astragalus Rhizoma Coptis PurslaneRadix SanguisorbaeRadix Glycyrrhizae
85	MOL012266	rivularin	Scutellaria	176	MOL002897	epiberberine	Rhizoma CoptisScutellaria
86	MOL001484	Inermine	Radix Glycyrrhizae	177	MOL001458	coptisine	Rhizoma CoptisScutellaria
87	MOL001792	DFV	Radix Glycyrrhizae	178	MOL000359	sitosterol	Tangerine Peel Coix Seed Alisma Radix Aucklandiae Scutellaria Radix Glycyrrhizae
88	MOL002311	Glycyrol	Radix Glycyrrhizae	179	MOL004328	naringenin	Tangerine Peel Radix Glycyrrhizae
89	MOL002565	Medicarpin	Radix Glycyrrhizae	180	MOL005100	5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chroman-4-one	Tangerine Peel Purslane
90	MOL003656	Lupiwighteone	Radix Glycyrrhizae	181	MOL000358	beta-sitosterol	Purslane Radix SanguisorbaeScutellaria
91	MOL004805	(2S)-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8,8-dimethyl-2,3-dihydropyrano[2,3-f]chromen-4-one	Radix Glycyrrhizae

Table 2 Compound degree information (degree ≥ 13)

Name	Degree	Name	Degree
MOL000098	121	MOL004857	17
MOL000006	52	MOL004849	17
MOL000422	46	MOL004835	17
MOL000173	38	MOL004808	17
MOL004328	32	MOL003656	17
MOL005828	30	MOL012266	16
MOL002714	29	MOL004915	16
MOL001439	29	MOL004883	16
MOL000392	27	MOL004864	16
MOL003896	25	MOL004856	16
MOL000497	24	MOL004833	16
MOL000378	24	MOL004820	16
MOL000354	24	MOL004815	16
MOL002773	22	MOL002934	16
MOL004959	21	MOL005012	15
MOL000358	21	MOL004961	15
MOL008206	20	MOL004885	15
MOL005003	20	MOL004884	15
MOL004978	20	MOL004863	15
MOL004974	20	MOL004841	15
MOL004891	20	MOL004810	15
MOL004828	20	MOL002933	15
MOL001689	20	MOL000552	15
MOL000500	20	MOL005008	14
MOL004991	19	MOL004990	14
MOL004966	19	MOL004911	14
MOL004811	19	MOL004827	14
MOL002565	19	MOL002927	14
MOL008400	18	MOL002917	14
MOL005007	18	MOL000449	14
MOL004912	18	MOL005020	13
MOL004824	18	MOL005017	13
MOL002928	18	MOL004904	13
MOL000417	18	MOL004879	13
MOL005016	17	MOL004848	13
MOL005000	17	MOL004814	13
MOL004957	17	MOL000380	13
MOL004908	17	MOL000371	13
MOL004907	17

Table 3 The degree information of targets in the protein-protein interaction network (degree ≥ 12)

Name	Degree	Name	Degree	Name	Degree
STAT3	49	CDKN1A	20	AR	14
AKT1	46	PRKCA	19	HIF1A	14
TP53	46	CASP3	19	ALB	14
MAPK1	44	TIMP1	19	PTGS2	14
MAPK3	43	FN1	19	PPARA	14
JUN	42	CASP8	19	PPARG	13
TNF	39	STAT1	19	GSK3B	13
RELA	35	PRKCD	18	IGF2	13
HSP90AA1	32	IL2	18	CCNA2	13
MAPK14	32	BCL2	18	TNFRSF1A	13
IL6	31	TGFB1	18	MMP2	13
MAPK8	30	IL4	18	ERBB2	13
VEGFA	28	IL1B	18	F2	12
FOS	28	BCL2L1	17	CXCL2	12
EGFR	25	NFKBIA	17	RAF1	12
RB1	24	MMP9	17	NOS3	12
CTNNB1	24	PRKCB	16	E2F1	12
MYC	24	CDK1	16	CHUK	12
CCND1	22	IL10	16	XIAP	12
ESR1	22	CREB1	15	IGFBP3	12
RXRA	21	CCL2	15	CCNB1	12
CXCL8	21	CDK2	15	CDK4	12
NR3C1	20	IFNG	15	PCNA	12
EGF	20	MDM2	14	MMP3	12

Citation: Zheng L, Wen XL, Dai YC. Mechanism of Jianpi Qingchang Huashi Recipe in treating ulcerative colitis: A study based on network pharmacology and molecular docking. World J Clin Cases 2021; 9(26): 7653-7670
URL: https://www.wjgnet.com/2307-8960/full/v9/i26/7653.htm
DOI: https://dx.doi.org/10.12998/wjcc.v9.i26.7653