[关键词]
[摘要]
目的 综合运用数据挖掘、关联分析、网络药理学以及分子对接等方法研究含灵芝保健食品的组方规律,并探讨其潜在作用机制。方法 从国家市场监督管理总局和药智网收集含灵芝保健品的备案信息,分析原料中药及其配伍规律。整合中药系统药理学数据库与分析平台(Traditional Chinese Medicine Systematic Pharmacology Database and Analysis Platform,TCMSP)、本草组鉴(Herbal Expert Review,HERB)等多个数据库及检索相关文献,收集灵芝的活性成分,借助SwissTargetPrediction平台预测其作用靶点。通过GeneCards、OMIM等数据库收集灵芝主要保健功能的关键靶点,并运用String数据库、Cytoscape软件构建PPI网络筛选核心靶点,并进行基因本体(gene ontology,GO)功能和京都基因与基因组百科全书(Kyoto encyclopedia of genes and genomes,KEGG)通路富集研究,最终运用AutoDock软件完成分子对接验证。结果 纳入857种含灵芝保健品,涉及201味中药,功效以止咳平喘、补气安神为主,四气以平为主,五味以甘为主,归经以肺经、肾经、心经、肝经为主,剂型以胶囊剂为主,主要保健功能为“有助于增强免疫力”(571次)。筛选得到灵芝活性成分298个、作用靶点1 114个,灵芝增强免疫力潜在靶点367个、核心靶点67个。灵芝增强免疫力的作用主要与对外源性刺激的反应等过程及癌症通路、乙型肝炎病毒、脂质与动脉粥样硬化通路等信号通路相关。分子对接表明,灵芝的关键活性成分与核心靶点能够自发稳定结合。结论 综合运用数据挖掘、网络药理学及分子对接等方法,深入剖析含灵芝保健食品的原料配伍规律及其增强免疫力机制通路,初步揭示灵芝活性成分的关键作用靶点及信号通路,从而为灵芝后续保健品开发提供科学的理论支持。
[Key word]
[Abstract]
Objective Comprehensively utilizing various techniques, such as data mining, association analysis, network pharmacology and molecular docking, to study the formulation rules of Ganoderma lucidum-containing health food products and to elaborate their potential mechanisms. Methods Recorded information of G.lucidum-containing health products was collected from the State Administration of Market Supervision and Pharmacovigilance.com to analyze the raw materials of traditional Chinese medicines (TCMs) and compatibility regularity. The active ingredients of G.lucidum were collected from Traditional Chinese Medicine Systematic Pharmacology Database and Analysis Platform (TCMSP), Herbal Expert Review (HERB) and other databases and literatures, and their targets were predicted with the help of SwissTargetPrediction platform. The key targets of major health benefits were collected through GeneCards, OMIM and other databases, and the core targets were screened for gene ontology (GO) function and Kyoto encyclopedia of genes and genomes (KEGG) pathway enrichment studies by using String database and Cytoscape software to construct a PPI network, and the molecular docking validation was finally completed by using AutoDock software. Results A total of 857 health food products containing G.lucidum were included, involving 201 TCMs, with the efficacy of relieving cough and asthma, tonifying qi and tranquilizing the mind, the four qi being mainly calm, the five flavors being mainly sweet, the attributing meridians being mainly the lung meridian, the kidney meridian, the heart meridian and the liver meridian, and the dosage form being mainly capsule, with the main health care function of helping to enhance immunity (571 times). A total of 298 active ingredients and 1 114 action targets of G.lucidum, and 367 potential targets and 67 core targets of G. lucidum for enhancing immunity were obtained. The immunity-enhancing effect of G.lucidum is mediated by processes such as response to xenobiotic stimulus and pathways in cancer, hepatitis B, lipid and atherosclerosis signaling pathways. Molecular docking showed that the key active components of G. lucidum docked well with the core targets. Conclusion In this study, data mining, network pharmacology and molecular docking techniques were comprehensively applied to analyze the raw material compatibility pattern of G. lucidum-containing health food and its immunity-enhancing mechanism, and to preliminarily reveal the key targets and signaling pathways of G. lucidum’s active ingredients, so as to provide scientific and theoretical support for the development of G. lucidum’s subsequent health food.
[中图分类号]
R285
[基金项目]
产学研合作项目:灵芝蜂胶胶囊抗炎免疫活性和抗肿瘤研究(2024HZ021);安徽省高校优秀青年教师项目(YQYB2024030);安徽中医药大学第二附属医院“杏林英才”培育计划项目(2023-0500-48)