基于网络药理学和分子对接研究丹参治疗浆细胞性乳腺炎的作用机制

doi:10.3976/j.issn.1002-4026.2022.06.005

Abstract

Abstract:

This study aimed to preliminarily analyze the mechanism of action of Salviae Miltiorrhizae Radix Et Rhizoma in the treatment of plasma cell mastitis using network pharmacology and study the affinity of active ingredients in Salviae Miltiorrhizae Radix Et Rhizoma to the main targets of plasma cell mastitis using molecular docking technology, so as to prove that the selected active ingredients can indeed bind to the disease targets. We used traditional Chinese medicine’s pharmacology database and analysis platforms to screen for the effective active ingredients in Salviae Miltiorrhizae Radix Et Rhizomaand and the related targets of these ingredients to construct a traditional Chinese medicine-ingredient-target network. Using the GeneCard and DisGeNET databases to screen for the highly correlated gene targets of plasma cell mastitis, the drug ingredient targets were mapped to disease gene targets. The drug-ingredient-target-disease network was obtained, and the potential active ingredients of the drug and gene targets were obtained by analyzing the network. The potential targets were imported into the STRING database to construct a protein-protein interaction network. Biological functions and metabolic pathways of potential targets were analyzed using the DAVID database. The highly correlated active ingredients were screened, and their targets underwent molecular docking, where IL-6, ICAM1, and PGR having the highest correlation with plasma cell mastitis were selected, and their three-dimensional protein structure was found in the PDB database. Next, the molecular structure of the active ingredients of Salviae Miltiorrhizae Radix Et Rhizoma was found in the Zinc database. The proteins were docked to the molecules using Autodock 4.0 software, and 59 effective active ingredients of traditional Chinese medicine and 132 of its related targets as well as 125 disease-related targets were obtained. A total of 10 potential targets of action, BCL2L1, EDNRA, ERBB2, ICAM1, IFNG, IL-4, IL-6, NR3C1, PGR, and STAT3, were obtained after mapping; 14 biological processes were found after Gene Ontology enrichment analysis; and 16 signaling pathways were screened after Kyoto Encyclopedia of Genes and Genomes analysis, which mainly included breast cancer, cancer signaling, Cushing’s syndrome, and NF-κB signaling pathways, among others. Molecular docking showed that the screened active ingredients of the drug did have a greater affinity to the potential targets of action. This study has preliminarily identified the material basis of Salviae Miltiorrhizae Radix Et Rhizoma miltiorrhiza in the treatment of plasma cell mastitis and revealed that the treatment of this disease using Salviae Miltiorrhizae Radix Et Rhizoma is regulated by multiple ingredients, targets, and pathways.

Key words: Salviae Miltiorrhizae Radix Et Rhizoma, plasma cell mastitis, network pharmacology, molecular docking

CLC Number:

R285

PAN Wu-liang, ZHANG Jiang-yu, XU Chun-yan, ZENG Yi, PAN Zong-yu, YOU Yuan-yuan. Exploring the mechanism of Salviae Miltiorrhizae Radix Et Rhizoma in treating plasma cell mastitis based on network pharmacology and molecular docking[J].Shandong Science, 2022, 35(6): 33-41.

Figures/Tables 6

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References 36

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编号	有效成分英文名	有效成分中文名	OB/%	DL
MOL000006	luteolin	木樨草素	36.16	0.25
MOL007088	cryptotanshinone	隐丹参酮	52.34	0.40
MOL007154	tanshinone ⅡA	丹参酮ⅡA	49.89	0.40
MOL007064	przewalskin b	紫丹参萜醚b	110.32	0.44
MOL007063	przewalskin a	紫丹参萜醚a	37.11	0.65
MOL007081	Danshenol B	丹参醇B	57.95	0.56
MOL007082	Danshenol A	丹参醇A	56.97	0.52
MOL007119	miltionone Ⅰ	丹参醌酚Ⅰ	49.68	0.32
MOL007120	miltionone Ⅱ	丹参醌酚Ⅱ	71.03	0.44
MOL007143	salvilenone Ⅰ	丹参酮Ⅰ	32.43	0.23
MOL001659	Poriferasterol	海洋紫箢醇	43.83	0.76
MOL007059	3-beta-Hydroxymethyllenetanshiquinone	3β-羟基亚甲基丹参酮	32.16	0.41
MOL007088	cryptotanshinone	隐丹参酮	52.34	0.40

Exploring the mechanism of Salviae Miltiorrhizae Radix Et Rhizoma in treating plasma cell mastitis based on network pharmacology and molecular docking

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