基于网络药理学和分子对接预测黄芪-莪术治疗胃癌的分子机制

doi:10.3976/j.issn.1002-4026.2022.05.003

Abstract

Abstract:

To explore the mechanism of Astragali Radix - Curcumae Rhizoma in the treatment of gastric cancer using network pharmacology and molecular docking. The active ingredients of Astragali Radix-Curcumae Rhizoma were searched using the traditional Chinese medicine systems pharmacology database and analysis platform. Using gastric cancer as a keyword, the associated target genes of gastrocarcinoma were retrieved from the GeneCards database. Cytoscape 3.7.0 software was used to establish an active-ingredient target network, and the STRING online database was used to construct a protein-protein interaction network using the screened targets. Gene ontology analysis and Kyoto encyclopedia of genes and genomes pathway enrichment analysis were conducted using the Omicshare platform. Molecular docking was performed using AutoDock Vina and PyMol software. In total, 26 active ingredients, including quercetin, kaempferol, curcumol, (3R)-3-(2-hydroxy-3,4-dimethoxyphenyl)chroman-7-ol, and beta-elemene, were screened from Astragali Radix - Curcumae Rhizoma and were identified to affect the treatment of gastric cancer via 74 targets, including TP53、MYC、CASP3、AKT1、 JUN, through different signal pathways, such as cancer pathways, proteoglycans in cancer, PI3K-Akt signaling, MAPK signaling, Rap1 signaling, TNF signaling, and FoxO signaling. Using network pharmacology and molecular docking, the results of this study reflect the potential mechanism of Astragali Radix - Curcumae Rhizoma in the treatment of gastric cancer, providing evidence for its clinical application.

Key words: Astragali Radix, Curcumae Rhizoma, gastric cancer, network pharmacology, molecular docking

CLC Number:

R285

HUANG Yue, FANG Chong-kai, NIE Duo-rui, LAN Qing-xia, LI Yue-jun, HUANG Xue-wu. Prediction of the mechanism of Astragali Radix - Curcumae Rhizomain in the treatment of gastric cancer using network pharmacology and molecular docking[J].Shandong Science, 2022, 35(5): 16-25.

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References 24

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分子ID	活性成分	OB/%	DL	中药
MOL000098	槲皮素(quercetin)	46.43	0.28	黄芪
MOL000422	山奈酚(kaempferol)	41.88	0.24	黄芪
MOL000438	7,2'-二羟基-3',4'-二甲氧基异黄烷((3R)-3-(2-hydroxy-3,4-dimethoxyphenyl)chroman-7-ol)	67.67	0.26	黄芪
MOL000354	异鼠李素(isorhamnetin)	49.60	0.31	黄芪
MOL000378	7-O-甲基异丙醇胺(7-O-methylisomucronulatol)	74.69	0.30	黄芪
—	黄芪多糖(2-(Chloromethyl)-4-(4-nitrophenyl)-1,3-thiazole)	—	—	黄芪
MOL000392	刺芒柄花素(formononetin)	69.67	0.21	黄芪
MOL000371	3,9-二-O-甲基尼森香碗豆紫檀酚(3,9-di-O-methylnissolin)	53.74	0.48	黄芪
MOL000902	莪术醇(curcumol)	103.55	0.13	莪术
MOL000908	β-榄香烯(beta-elemene)	25.63	0.06	莪术

序号	基因	Uniprot ID	序号	基因	Uniprot ID
1	TP53	P04637	11	IL6	P05231
2	MYC	P01106	12	MAPK8	P45983
3	CASP3	P42574	13	MAPK1	P28482
4	AKT1	P31749	14	PTEN	P60484
5	JUN	P05412	15	SRC	P12931
6	CCND1	P24385	16	PTGS2	P35354
7	VEGFA	P15692	17	TNF	P01375
8	EGFR	P00533	18	FOS	P01100
9	ESR1	P03372	19	MMP9	P14780
10	ERBB2	P04626	20	CXCL8	P10145

核心靶点蛋白	分子ID	化合物	最低结合能/(kJ ∙mol^-1)
TP53	MOL000422	山奈酚(kaempferol)	-5.6
TP53	MOL000098	槲皮素(quercetin)	-5.7
MYC	MOL000422	山奈酚(kaempferol)	-7.2
MYC	MOL000098	槲皮素(quercetin)	-7.3
CASP3	MOL000098	槲皮素(quercetin)	-6.1
CASP3	MOL000902	莪术醇(curcumol)	-6.1
AKT1	MOL000422	山奈酚(kaempferol)	-7.7
AKT1	MOL000098	槲皮素(quercetin)	-8.1
JUN	MOL000422	山奈酚(kaempferol)	-7.1
JUN	MOL000098	槲皮素(quercetin)	-7.0

Prediction of the mechanism of Astragali Radix - Curcumae Rhizomain in the treatment of gastric cancer using network pharmacology and molecular docking

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