含苍耳类药材复方的数据挖掘及抗肿瘤机制探讨  

Data Mining of Compound Prescriptions Containing Xanthium Herbs and Study of Its Antitumor Mechanism

作　　者：王海坤 张蕾[2] 吴娜[1] 苏丹 WANG Hai-kun;ZHANG Lei;WU Na;SU Dan(Department of Pharmacy,Bozhou Hospital of Anhui Medical University,Bozhou 236800,China;Department of Pharmacy,the First Affiliated Hospital of USTC,Hefei 230001,China;Department of Health Management Center,the First Affiliated Hospital of USTC,Hefei 230001,China)

机构地区：[1]安徽医科大学附属亳州医院药学部,亳州236800 [2]中国科学技术大学附属第一医院药学部,合肥230001 [3]中国科学技术大学附属第一医院健康管理中心,合肥230001

出　　处：《科学技术与工程》2023年第16期6825-6833,共9页Science Technology and Engineering

基　　金：安徽省自然科学基金(2108085MH311);亳州市重点研发计划项目(bzzc2022015)。

摘　　要：为挖掘复方中苍耳类药材抗肿瘤的用药规律,并探讨核心药物抗肿瘤的分子机制,通过检索《肿瘤方剂大辞典》等资料,筛选治疗肿瘤的含苍耳类药材的复方制剂,基于关联规则和系统聚类,分析用药规律并获取核心药物组。基于中药系统药理学分析平台筛选核心药物组的化学成分及对应靶点;检索GeneCards等数据库获取肿瘤疾病靶点;二者取交集后获得药物、疾病交集靶点。构建核心药物组抗肿瘤的“中药-成分-靶点”网络及交集靶点的蛋白互作网络。基于R语言行基因本体(gene ontology,GO)功能与京都基因和基因组百科全书(Kyoto encyclopedia of genes and genomes,KEGG)通路富集分析,基于AutoDock Vina软件行分子对接验证。结果表明:共筛选出相关复方118首。基于数据挖掘结果综合分析,将苍耳子等10味中药作为核心药物组。网络药理学分析共获得交集靶点144个,筛选出β-谷甾醇等5种核心成分,TP53(tumor antigen P53)等5个关键靶点,涉及通路174条,主要包括PI3K-Akt(phosphatidylinositol 3 kinase/protein kinase B)、P53、肿瘤坏死因子等信号通路。分子对接提示核心成分与关键靶点结合活性强烈。可见,数据挖掘初步揭示了含苍耳类药材复方的抗肿瘤用药规律,获取了核心药物组;其核心成分β-谷甾醇等可通过作用于TP53等靶点,调控PI3K-Akt等信号通路,发挥抗肿瘤作用。In order to mine the medication use rules of Xanthium herbs in compound prescriptions and explore the molecular mechanism of core drugs against tumor,the Dictionary of Tumor Prescriptions and other data were searched.The compound preparations containing Xanthium herbs for tumor treatment were screened.Based on association rules and systematic cluster,the medication use rules were analyzed and the core drugs group were obtained.The chemical constituents and corresponding targets of the core drugs group were screened based on the pharmacology analysis platform of traditional Chinese medicine(TCM)system.Tumor disease targets were obtained by searching GeneCards and other databases.The intersection targets of drugs and diseases were obtained by taking the intersection of the two above.The network of"TCM-component-target"and the protein interaction network of intersection targets were constructed.Gene ontology(GO)function and Kyoto encyclopedia of genes and genomes(KEGG)pathway enrichment were analyzed based on R language and molecular docking verification was performed based on AutoDock Vina software.The results show that a total of 118 related compound preparations are screened out.Based on the comprehensive analysis of data mining results,ten Chinese herbs such as Xanthii fructus are selected as the core drugs group.A total of 144 intersection targets are obtained by network pharmacology analysis.Five core components includingβ-sitosterol and five key targets including TP53(tumor antigen P53)are screened out.174 pathways are involved,including PI3K-Akt(phosphatidylinositol 3 kinase/protein kinase B),P53,tumour necrosis factor and other signaling pathways.Molecular docking suggests strong binding activity between core components and key targets.It is concluded that data mining reveals the antitumor medication rule of compounds containing Xanthium herbs and the core drugs group is obtained.Its core components includingβ-sitosterol and so on can regulate PI3K-Akt and other signaling pathways by acting on the core ta

关 键 词：苍耳类药材 苍耳子 苍耳草 数据挖掘 网络药理学 分子对接 抗肿瘤 

分 类 号：R285[医药卫生—中药学]