[关键词]
[摘要]
目的 通过数据挖掘、网络药理学及分子对接技术分析含三七的保健食品的组方规律并对其潜在的机制进行研究。方法 通过检索国家市场监督管理总局及药智网含三七的保健食品,采用频数统计和关联规则等方法分析基本信息及组方规律。通过检索TCMSP等数据库、整理相关文献获得三七相关化学成分及潜在靶点;根据保健功能频次分析结果,从GeneCards等数据库中筛选相关的潜在靶点信息;借助R语言相关软件包、String数据库、Cytoscape软件等筛选出关键成分和关键靶点。随后进行蛋白质相互作用(protein-protein interaction,PPI)网络分析,根据度(degree)值筛选出核心靶点,并进行基因本体(gene ontology,GO)和京都基因与基因组百科全书(Kyoto encyclopedia of genes and genomes,KEGG)通路富集分析。最后,利用分子对接技术验证核心靶点和关键成分的作用亲和力。结果 共收集含三七保健食品345个,保健功能频次出现最多的是有助于增强免疫力。获得三七相关化学成分684个,其中有效成分339个及靶基因2 078个,获得免疫力相关的潜在靶点2 076个;通过三七和免疫力相关靶基因取交集,得到关键靶点434个,三七增强免疫力的核心靶点10个;三七通过细胞因子产生的正向调节等过程及磷脂酰肌醇-3-羟激酶(phosphatidylinositol-3-hydroxykinase,PI3K)/蛋白激酶B(protein kinase B,Akt)等信号通路起到提高免疫力的作用。分子对接结果也提示三七的关键成分与核心靶点能自发稳定地结合。结论 通过数据挖掘、网络药理学和分子对接研究,分析了含三七的保健食品相关信息,初步揭示三七增强免疫力的潜在靶点与机制通路,为三七后续产品的研发提供了理论依据。
[Key word]
[Abstract]
Objective To analyze the formulation rules of Sanqi (Notoginseng Radix et Rhizoma)-containing health products and investigate the potential mechanisms through data mining, network pharmacology, and molecular docking techniques. Methods By searching the Notoginseng Radix et Rhizoma-containing health products from the State Administration for Market Regulation and MedSciNet, the basic information and formulation rules were analyzed using frequency statistics and association rules. By searching TCMSP and other databases and reviewing relevant literature, the chemical components and potential targets of Notoginseng Radix et Rhizoma were obtained. Based on the frequency analysis of health functions, relevant potential target information was selected from databases such as GeneCards. The key components and target were screened using R language software packages, String database, and Cytoscape software. Protein-protein interaction (PPI) network analysis was then conducted, and core target were screened based on degree values. Gene ontology (GO) functional annotation and Kyoto encyclopedia of genes and genomes (KEGG) pathway enrichment analysis were performed. Finally, molecular docking was used to verify the binding affinity of core target and key components. Results A total of 345 cases of Notoginseng Radix et Rhizoma-containing health products were collected. The most frequently mentioned health function was immune enhancement. A total of 684 chemical components related to Notoginseng Radix et Rhizoma were identified, including 339 effective components and 2 078 targets. A total of 2 076 potential target genes related to immune enhancement were obtained. By intersecting the genes related to Notoginseng Radix et Rhizoma and immune enhancement, 434 key target genes were identified, and 10 core targets for immune enhancement by Notoginseng Radix et Rhizoma were obtained. Notoginseng Radix et Rhizoma has an effect on immune enhancement through processes such as positive regulation by cytokines and signaling pathways such as phosphatidylinositol-3-hydroxykinase (PI3K)/protein kinase B (Akt). Molecular docking results also indicated a stable binding between the key components of Notoginseng Radix et Rhizoma and the core targets. Conclusion Through data mining, network pharmacology, and molecular docking research, this study analyzed the relevant information of Notoginseng Radix et Rhizoma-containing health products, preliminarily revealing the potential targets and mechanism pathways of immune enhancement by Notoginseng Radix et Rhizoma, providing a theoretical basis for the development of future Notoginseng Radix et Rhizoma products.
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[基金项目]
中国医学科学院医学与健康科技创新工程项目(2021-I2M-1-031);云南省科技厅科技计划项目(202102AA310048);黑龙江省重点研发计划项目(2022ZX02C08)