基于网络药理学和分子对接探讨智脑胶囊改善阿尔茨海默病的作用机制

doi:10.3976/j.issn.1002-4026.2023.01.005

Abstract

Abstract:

To explore the intervention mechanism of Alzheimer's disease improvement with the help of network pharmacology and molecular docking technology. TCMSP, TCMID, and other databases were used to search for chemical components and their targets. GeneCard and other databases were utilized to obtain the targets of Alzheimer's disease. Furthermore, Venny2.1 website was used to screen the intersection targets of drugs and diseases.STRING platform and Cytoscape software were used to performtopology analysis forobtaining the core targets of Alzheimer's disease treated using Zhinao Capsules. Moreover, Metaspace database was exploited to perform Gene Ontology(GO)and Kyoto Encyclopedia of Genes and Genomes(KEGG) analysis of potential core targets. The binding ability of the active compounds to the core targets was verified with molecular docking using AutoDock software. The results showed that a total of 44 active ingredients and 292 active targets were identified in the capsule. There were 58 common targets between Zhinao Capsules and Alzheimer's disease. The protein-protein interaction yielded several key targets, including AKT1, IL-6, and TNF. GO and KEGG analyses yielded a total of 1 419 and 175 metabolic pathways, respectively, which mainly includedlipid and atherosclerosis and TNF signaling pathways. Molecular docking showed that the key ingredients and targets had good binding ability. These findings suggest that Zhinao Capsules may reduce the inflammatory response and improve memory function vialipid and atherosclerosis and TNF signaling pathways.

Key words: network pharmacology, molecular docking, Zhinao Capsules, Alzheimer's disease

CLC Number:

R258

YU Guofang, TIAN Liwei, ZHAO Chenling, WU Mengting, YANG Wenming, DONG Ting. Mechanisms of Zhinao Capsules in the treatment of Alzheimer's disease based on network pharmacology and molecular docking[J].Shandong Science, 2023, 36(1): 34-40.

Figures/Tables 4

Table 1

Fig.1

Table 2

Fig.6

References 27

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MOLID	成分	OB/%	DL	来源
MOL000546	皂素	80.88	0.81	黄精
MOL002140	培洛利林	65.95	0.27	川芎
MOL005321	呋喃酮A	65.90	0.34	党参
MOL003576	1,4-双(3,4-二甲氧基苯基)-1,3,3a,4,6,6a-六氢呋喃	52.35	0.62	石菖蒲
MOL008400	黄豆黄素	50.48	0.24	党参
MOL008397	达图里林	50.37	0.77	党参
MOL002959	3'-甲氧基大豆苷元	48.57	0.24	黄精
MOL008407	8S,9S,10R,13R,14S,17R)-17-17-](E,2R,5S)-5-乙基-6-甲基庚-3-烯-2-基]-10, 13-二甲基-1,2,4,7,8,9,11,12,14,15,16,17-十二氢环戊烯-3-酮	45.40	0.76	党参
MOL000449	豆甾醇	43.83	0.76	党参
MOL009763	(+)-丁香树脂醇-O-β-D-葡萄糖苷	43.35	0.77	黄精

Mechanisms of Zhinao Capsules in the treatment of Alzheimer's disease based on network pharmacology and molecular docking

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核心靶点	活性成分	结合能/(kcal·mol^-1)
TNF	山奈酚	-8.0
TNF	黄芩苷	-7.3
TNF	木犀草素	-7.1
AKT1	黄芩苷	-6.7
IL-6	木犀草素	-6.3
IL-6	黄芩苷	-6.2
IL-6	山奈酚	-6.1
AKT1	木犀草素	-6.0
AKT1	山奈酚	-5.5

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