基于网络药理学和分子对接探究威灵仙治疗类风湿性关节炎的作用机制

doi:10.3976/j.issn.1002-4026.2022.06.006

Abstract

Abstract:

This study aimed to explore the mechanism of Clematidis Radix Rhizoma in the treatment of rheumatoid arthritis based on network pharmacology and molecular docking. Traditional Chinese medicine systems pharmaclogy database and analysis platform database, PubChem, and SwissTargetPrediction database were used to screen the active ingredients of Clematidis Radix Rhizoma and their targets. The targets of rheumatoid arthritis were predicted using OMIM database and GeneCards database. Venn diagram was used to obtain the intersection targets of Clematidis Radix Rhizoma and rheumatoid arthritis. Protein interaction network was constructed using STRING database and imported into Cytoscape3.7.1 to obtain core targets. DAVID database was used for Gene Ontology(GO) analysis and Kyoto Encyclopedia of Genes and Genomes(KEGG) analysis. AutoDock Vina1.5.6 was employed to perform molecular docking of key active ingredients and core targets. The key active ingredients in Clematidis Radix Rhizoma, such as oleanolic acid, β-sitosterol, stigmasterol, and 3-epioleanolic acid, act on core targets, such as MAPK3, PTGS2, and CYP19A1, and play a role in the treatment of rheumatoid arthritis by regulating arachidonic acid metabolic pathway and ovarian steroidogenesis. The result of molecular docking suggested that the key active ingredients had good binding activity with the core targets. In this paper, the key active ingredients, core targets, and related pathways of Clematidis Radix Rhizoma in the treatment of rheumatoid arthritis were preliminarily discussed, serving as a reference for clinical application of Clematidis Radix Rhizoma.

Key words: Clematidis Radix Rhizoma, network pharmacology, rheumatoid arthritis, molecular docking, mechanism

CLC Number:

R285

JIANG Ye-ke, CHEN Yan, PAN Ling-yu, HAN Yan-quan, HE Ning, WANG Yong-zhong. Mechanism of Clematidis Radix Rhizoma in the treatment of rheumatoid arthritis based on network pharmacology and molecular docking[J].Shandong Science, 2022, 35(6): 42-49.

Figures/Tables 5

Table 1

Table 2

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Table 3

References 24

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数据库名称	网址
TCMSP	https://tcmsp-e.com/
PubChem	https://pubchem.ncbi.nlm.nih.gov
Swiss Target Prediction	http://www.swisstargetprediction.ch/
OMIM	https://www.omim.org
GeneCards	https://www.genecards.org
STRING	https://string-db.org
DAVID	https://david.ncifcrf.gov
ZINC	http://zinc.docking.org
PDB	https://www.rcsb.org

分子编号	活性成分(Active ingredients)	OB/%	DL
MOL001663	3-表齐墩果酸(3-Epioleanolic acid)	32.03	0.76
MOL002372	角鲨烯(Squalene)	33.55	0.42
MOL000358	β-谷甾醇(Beta-sitosterol)	36.91	0.75
MOL000449	豆甾醇(Stigmasterol)	43.83	0.76
MOL005598	恩比宁(Embinin)	33.91	0.73
MOL005603	邻苯二甲酸庚酯(Heptyl phthalate)	42.26	0.31
MOL000263	齐墩果酸(Oleanolic acid)	29.02	0.76

PDB编号	核心靶点	关键活性成分	结合自由能/(kJ·mol^-1)
6GES	MAPK3	齐墩果酸	-8.5
5KIR	PTGS2	齐墩果酸	-9.1
5KIR	PTGS2	3-表齐墩果酸	-8.4
3S79	CYP19A1	β-谷甾醇	-8.3
		豆甾醇	-8.1
		齐墩果酸	-8.3
3H0A	PPARG	齐墩果酸	-8.0
		β-谷甾醇	-8.1
		豆甾醇	-7.0
1NHZ	NR3C1	齐墩果酸	-8.3
1NHZ	NR3C1	3-表齐墩果酸	-7.8
3V92	ALOX5	齐墩果酸	-9.9
3V92	ALOX5	3-表齐墩果酸	-9.3

Mechanism of Clematidis Radix Rhizoma in the treatment of rheumatoid arthritis based on network pharmacology and molecular docking

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