基于数据挖掘和网络药理学的三七保健品组方规律及增强免疫力保健功能研究  

Formulation rule and function of enhancing immunity of Notoginseng Radix et Rhizoma-containing health products based on data mining and network pharmacology

作　　者：刘树森 王敏[2] 刘永铭 肖海燕 叶景学[2] 曹丽[2] 李文兰[1] 孙桂波[2] LIU Shusen;WANG Min;LIU Yongming;XIAO Haiyan;YE Jingxue;CAO Li;LI Wenlan;SUN Guibo(School of Pharmacy,Harbin University of Commerce,Harbin 150076,China;Beijing Key Laboratory of Innovative Drug Discovery of Traditional Chinese Medicine(Natural Medicine)and Translational Medicine,Institute of Medicinal Plant Development,Chinese Academy of Medical Sciences and Peking Union Medical College,Beijing 100193,China;Shi’s Center of Orthopedics and Traumatology,Shuguang Hospital Affiliated to Shanghai University of Traditional Chinese Medicine,Shanghai 201203,China)

机构地区：[1]哈尔滨商业大学药学院,黑龙江哈尔滨150076 [2]中国医学科学院北京协和医学院药用植物研究所,中药(天然药物)创新药物研发北京市重点实验室,北京100193 [3]上海中医药大学附属曙光医院石氏伤科医学中心,上海201203

出　　处：《中草药》2024年第1期205-216,共12页Chinese Traditional and Herbal Drugs

基　　金：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)。

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2078个,获得免疫力相关的潜在靶点2076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。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 gene s 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 2078 targets.A total of 2076 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-hydroxy

关 键 词：三七 保健食品 数据挖掘 网络药理学 增强免疫力 人参皂苷Rg1 人参皂苷Rb1 三七皂苷R1 三七素 槲皮素 

分 类 号：R285[医药卫生—中药学]