基于网络药理学和分子对接探讨三黄泻心汤治疗阿尔茨海默病的机制

doi:10.3976/j.issn.1002-4026.2023.05.003

Abstract

Abstract:

The aim of this study was to investigate the mechanism of action of Sanhuang Xiexin Decoction in the treatment of Alzheimer's disease (AD) using a network pharmacology approach. The active ingredients and targets of the Sanhuang Xiexin decoction were examined and screened using the systematic pharmacology database and the analysis platform of traditional Chinese medicine. AD-related targets were retrieved and screened through Gene Cards database, and drug and disease intersection targets were obtained through through Venn diagram.The STRING database was used to obtain the network information of protein-protein interaction (PPI). The Cytoscape was used to construct drugs-active ingredients-target-disease network and PPI,and DAVID database was used to analyze common targets in gene ontology (GO) and Kyoto encyclopedia of genes and genomes (KEGG). Furthermore, the Sybyl-x 2.1.1 software was used for molecular docking validation. The screening yielded 47 active ingredients and 71 related targets. Herein,the main active ingredients were quercetin, β-sitosterol, wogonin, baicalein, rivularin, and moslosooflavone; and the core targets were IL-6,TNF,IL-1β,VEGFA,TP53.The GO function enrichment analysis predominantly involved biological processes including drug response, hypoxia response, positive regulation of cell migration,and positive regulation of nitric oxide biosynthesis.KEGG analysis mainly involved pathways such as cancer pathways, HIF-1 signaling pathways, and TNF signaling pathways.Molecular docking results showed the presence of a relatively strong binding ability between the core target and the core compounds, such as β-sitosterol and rivularin.This study preliminarily explained that the Sanhuang Xiexin Decoction can interfere with AD by modulating HIF-1, TNF, and other signaling pathways, thereby inhibiting Aβ aggregation and tau phosphorylation, blocking acetylcholinesterase activation, and suppressing inflammation.

Key words: network pharmacology, molecular docking, Alzheimer's disease, Sanhuang Xiexin decoction

CLC Number:

R285

WANG Yifan, ZHANG Zhe, TIAN Caijun. Mechanism of Sanhuang Xiexin decoction in treatment of Alzheimer's disease based on network pharmacology and molecular docking method[J].Shandong Science, 2023, 36(5): 19-26.

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References 32

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来源	标记	化合物名称	中文名称
大黄	DH1	eupatin	泽兰黄醇
	DH2	rhein	大黄酸
	DH3	toralactone	决明内酯
	A	beta-sitosterol	β-谷甾醇
黄连	HL1	berberine	黄连素
	HL2	berberrubine	小檗红碱
	B	epiberberine	表小檗碱
	C	coptisine	黄连碱
	HQ1	acacetin	金合欢素
	HQ2	wogonin	汉黄芩素
黄芩	A	beta-sitosterol	β-谷甾醇
	B	epiberberine	表小檗碱
	C	coptisine	黄连碱

有效成分	靶点	对接分数	有效成分	靶点	对接分数
槲皮素	IL-6	5.16	黄芩新素	IL-6	6.74
槲皮素	TNF	6.59	黄芩新素	TNF	7.31
槲皮素	IL-1β	5.34	黄芩新素	IL-1β	5.72
槲皮素	VEGFA	6.24	黄芩新素	VEGFA	5.82
槲皮素	TP53	5.27	黄芩新素	TP53	6.96
β-谷甾醇	IL-6	8.33	半枝莲种素	IL-6	6.29
β-谷甾醇	TNF	—	半枝莲种素	TNF	6.22
β-谷甾醇	IL-1β	5.61	半枝莲种素	IL-1β	4.9
β-谷甾醇	VEGFA	5.78	半枝莲种素	VEGFA	5.64
β-谷甾醇	TP53	5.32	半枝莲种素	TP53	7.44
汉黄芩素	IL-6	6.60	苏荠苎黄酮	IL-6	6.82
汉黄芩素	TNF	4.83	苏荠苎黄酮	TNF	5.46
汉黄芩素	IL-1β	3.74	苏荠苎黄酮	IL-1β	5.18
汉黄芩素	VEGFA	5.70	苏荠苎黄酮	VEGFA	5.37
汉黄芩素	TP53	6.58	苏荠苎黄酮	TP53	6.38

Mechanism of Sanhuang Xiexin decoction in treatment of Alzheimer's disease based on network pharmacology and molecular docking method

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