基于网络药理学和分子对接研究三七抗类风湿关节炎的分子机制

doi:10.3976/j.issn.1002-4026.2022.02.005

Abstract

Abstract:

Network pharmacology and molecular docking methods were used to study the molecular mechanism of Notoginseng Radix Et Rhizoma's action against rheumatoid arthritis. The main active ingredients and related targets of Notoginseng Radix Et Rhizoma were obtained through the Traditional Chinese Medicine systems pharmacology database and analysis platform (TCMSP). The GeneCards database was used to predict rheumatoid arthritis-related targets, and the Uniprot database was used to standardize protein names and obtain the intersection target of Notoginseng Radix Et Rhizoma and rheumatoid arthritis. The STRING platform was used to analyze protein-protein interactions, and the Metascape platform was used to perform gene ontology (GO) function analysis and Kyoto encyclopedia of genes and genomes (KEGG) signaling pathway enrichment analysis. Cytoscape 3.7.2 was used to construct the active ingredient-target-signaling pathway interaction network. In addition, the AutoDock Vina 1.1.2 software was used for molecular docking of key targets and components. On screening, 7 core active ingredients of Notoginseng Radix Et Rhizoma and 100 intersection targets for Notoginseng Radix Et Rhizoma and rheumatoid arthritis, e.g., AKT1, IL6, VEGFA, TNF, TP53, JUN, CASP3, and PTGS2 were obtained. GO and KEGG analyses derived 1064 and 102 signaling pathways, respectively; of which, the signaling pathways related to rheumatoid arthritis included AGE-RAGE, MAPK, TNF, IL-17, and HIF-1 signaling pathways. Furthermore, molecular docking results showed that the key targets and components had a good binding activity. Therefore, our results suggest that Notoginseng Radix Et Rhizoma may play a role in preventing rheumatoid arthritis by the regulation of multiple targets and pathways, such as metabolism, signal transduction, and inflammatory pathways.

Key words: network pharmacology, rheumatoid arthritis, Notoginseng Radix Et Rhizoma, molecular docking

CLC Number:

R285

ZHANG Xiao-wen,YING Tian-hao,LIANG Mei-chen,WANG Yan-fang,WANG Xin-lin,ZHANG Lei-ming. Molecular mechanism of Notoginseng Radix Et Rhizoma's action against rheumatoid arthritis based on network pharmacology and molecular docking[J].Shandong Science, 2022, 35(2): 36-45.

Figures/Tables 11

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References 31

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编号	代号	中文名称	英文名称	OB/%	DL
MOL001494	SQ1	亚油酸乙酯	mandenol	42.00	0.19
MOL001792	SQ2	甘草素	liquiritigenin	32.76	0.18
MOL002879	SQ3	邻苯二甲酸二异辛酯	diop	43.59	0.39
MOL000358	SQ4	β-谷甾醇	beta-sitosterol	36.91	0.75
MOL000449	SQ5	豆甾醇	stigmasterol	43.83	0.76
MOL005344	SQ6	人参皂苷rh2	ginsenoside rh2	36.32	0.56
MOL000098	SQ7	槲皮素	quercetin	46.43	0.28

标记	编号	名称	连接度	介度	紧密度
SQ7	MOL000098	槲皮素	68	0.341 3	0.744 2
SQ6	MOL005344	人参皂苷rh2	9	0.008 0	0.385 5
SQ4	MOL000358	β-谷甾醇	7	0.000 9	0.373 5
SQ5	MOL000449	豆甾醇	2	0.000 3	0.332 2
SQ1	MOL001494	亚油酸乙酯	1	0.000 0	0.325 4
SQ2	MOL001792	甘草素	1	0.000 0	0.275 1

靶点	连接度	介度	紧密度
AKT1	19	0.018 8	0.533 3
RELA	19	0.018 1	0.533 3
MAPK1	18	0.017 7	0.527 5
IL6	16	0.013 1	0.516 1
CHUK	16	0.011 9	0.510 6
TNF	15	0.013 3	0.510 6
NFKBIA	15	0.012 6	0.510 6
JUN	15	0.013 2	0.510 6
CASP3	15	0.014 7	0.510 6
TP53	14	0.009 4	0.500 0

编号	化合物名称	结合自由能/(kJ·mol^-1)
MOL000098	槲皮素	-6.2
MOL000358	β-谷甾醇	-6.9
MOL000449	豆甾醇	-7.1
MOL001494	亚油酸乙酯	-4.3
MOL001792	甘草素	-6.4
MOL005344	人参皂苷rh2	-7.1

Molecular mechanism of Notoginseng Radix Et Rhizoma's action against rheumatoid arthritis based on network pharmacology and molecular docking

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