基于数据挖掘和网络药理学探究抗衰老中药保健处方的用药规律及作用机制

Study on the Medication Rule and Action Mechanism of Anti-Aging Traditional Chinese Medicine Health Care Prescription Based on Data Mining and Network Pharmacology

  • 摘要:
    目的 运用数据挖掘、网络药理学与分子对接技术探究抗衰老中药保健处方的用药规律及潜在作用机制。
    方法 通过检索国家市场监督管理总局特殊食品信息查询平台和药智网中以中药为主要成分且具有抗衰老功效的保健处方,采用数据挖掘技术分析其组方规律,并根据分析结果筛选出核心抗衰老中药。检索TCMSP等数据库获取核心抗衰老中药的化学成分及对应靶点,从GeneCards、OMIM数据库筛选衰老相关的潜在靶点,获取核心中药与衰老的交集靶点,借助STRING数据库、Cytoscape 3.7.2软件等进行蛋白互作(PPI)网络分析、基因本体(GO)和京都基因与基因组百科全书(KEGG)通路富集分析,通过分子对接技术验证核心靶点与关键成分的作用亲和力。
    结果 筛选纳入244种抗衰老中药保健处方,其组方用药以补虚药为主,药性以温、平居多,药味以甘为主,归经主入五脏,以肾经为先。综合数据分析结果筛选出5味核心抗衰老中药(枸杞子、人参、西洋参、黄芪、茯苓),共获得有效活性成分105个、对应219个靶基因,衰老相关潜在靶点1 568个,交集靶点137个,根据度值筛选出12个核心靶点,主要涉及癌症通路、脂质与动脉粥样硬化、AGE-RAGE等信号通路。分子对接结果显示抗衰老关键成分与核心靶点能自发稳定结合。
    结论 通过数据挖掘、网络药理学和分子对接技术分析了抗衰老中药保健处方的组方规律,初步揭示了5味核心中药抗衰老的潜在靶点与机制通路,以期对延缓衰老及防治老年相关疾病提供参考及理论依据。

     

    Abstract:
    OBJECTIVE To explore the medication rule and potential mechanism of anti-aging traditional Chinese medicine health care prescription by using data mining, network pharmacology and molecular docking technology.
    METHODS By searching the special food information query platform of the State Administration for Market Regulation and Yaozhi.com, the health care prescriptions with traditional Chinese medicine as the main component and anti-aging effect were searched. The data mining technology was used to analyze the prescription rules, and the core anti-aging traditional Chinese medicine was selected according to the analysis results. The chemical constituents and corresponding targets of core anti-aging traditional Chinese medicines were obtained by searching TCMSP and other databases; potential targets related to aging from GeneCards and OMIM databases were screened; the intersection targets of core Chinese medicine and aging were obtained. Subsequently, protein-protein interaction (PPI) network analysis, gene ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis were performed using STRING database and Cytoscape 3.7.2 software. Finally, the affinity of core targets and key components was verified by molecular docking technology.
    RESULTS A total of 244 kinds of anti-aging traditional Chinese medicine health care prescriptions were screened and included. The prescription drugs were mainly tonic drugs, the drug properties were mostly warm and mild, the drug taste was mainly sweet, the drugs were mainly distributed in the five zang organs, with the kidney meridian being the first target. According to the results of comprehensive data analysis, five core Chinese medicines (Wolfberry, ginseng, American ginseng, Astragalus, Poria) were screened out. A total of 105 active ingredients (corresponding to 219 target genes), 1 568 aging-related potential targets, and 137 intersection targets were obtained. According to the degree value, 12 core targets were screened out, mainly involving cancer pathways, lipids and atherosclerosis, AGE-RAGE and other signaling pathways. The results of molecular docking showed that the key anti-aging components could spontaneously and stably bind to the core targets.
    CONCLUSION Through data mining, network pharmacology and molecular docking, the prescription rules of anti-aging Chinese medicine health care prescriptions are analyzed, and the anti-aging potential targets and mechanism pathways of five core traditional Chinese medicines are preliminarily revealed, so as to provide reference and theoretical basis for delaying aging and preventing and treating related diseases in the elderly.

     

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