基于网络药理学和分子对接探讨清热类中药作用机制  

Discussion on Mechanism of Heat-clearing Medicines Based on Network Pharmacology and Molecular Docking

作　　者：柯丽娟 李小阳 刘骏[2] 雷蕾[1] 王忠[2] KE Lijuan;LI Xiaoyang;LIU Jun;LEI Lei;WANG Zhong(Institute of Information on Traditional Chinese Medicine,China Academy of Chinese Medical Sciences,Beijing 100700,China;Institute of Basic Research in Clinical Medicine,China Academy of Chinese Medical Sciences,Beijing 100700,China)

机构地区：[1]中国中医科学院中医药信息研究所,北京100700 [2]中国中医科学院中医临床基础医学研究所,北京100700

出　　处：《中国中医药图书情报杂志》2024年第2期79-84,共6页Chinese Journal of Library and Information Science for Traditional Chinese Medicine

基　　金：中国中医科学院科技创新工程项目(CI2021A05307);中国中医科学院基本科研业务费自主选题项目(ZZ160333)。

摘　　要：目的运用网络药理学和分子对接探讨清热药作用机制。方法检索TCMSP、TCMID、NPASS数据库获取5类清热中药活性成分,检索DrugBank、NPASS数据库收集对应靶点,使用UniProt数据库规范靶点名称。使用STRING数据库构建交集靶点蛋白相互作用网络,采用Cytoscape3.9.1软件筛选核心靶点。使用在线软件DAVID进行GO功能、KEGG通路及疾病富集分析,使用Metascape数据库分析特有靶点。使用Discovery Studio 4.5.0软件对清热药共有成分与核心靶点进行分子对接。结果获得清热泻火药活性成分297个、清热燥湿药活性成分609个、清热解毒药活性成分1196个、清热凉血药活性成分224个、清虚热药活性成分为389个,对应靶点分别为117、241、402、87和260个;获得共有活性成分7个,对应靶点196个。GO功能、KEGG通路及疾病富集分析显示,清热药可能通过调节外源代谢过程、单碳代谢过程中的代谢途径对乳腺癌和肿瘤发挥治疗作用。分子对接结果表明,清热药发挥抗肿瘤、抗乳腺癌的核心化学成分可能为棕榈酸、槲皮素、亚油酸。结论清热类中药可通过多途径发挥治疗作用,其中,清热泻火药、清热燥湿药、清热解毒药的生物过程及信号通路较为相似,均可通过调节外源代谢过程、单碳代谢过程、葡萄糖醛酸基转移酶活性的负调控、细胞葡萄糖醛酸化的负调控、雌激素代谢过程、细胞葡萄糖醛酸化中的新陈代谢类信号通路发挥治疗乳腺癌的作用。Objective To investigate the mechanism of heat-clearing medicines using network pharmacology and molecular docking.Methods Effective chemical components of five kinds of heat-clearing Chinese materia medica were retrieved from TCMSP,TCMID,and NPASS databases,and their corresponding targets were collected from DrugBank and NPASS databases.UniProt database was used to standardize target names.STRING database was used to construct a protein-protein interaction network.Cytoscape 3.9.1 software was used to screen core targets.Online software DAVID was used for GO function,KEGG pathway,and disease enrichment analysis,and unique targets were analyzed using the Metascape database.Molecular docking of common components and core targets of heat-clearing medicines was conducted using Discovery Studio 4.5.0 software.Results Totally 297 active components for clearing heat and purging fire,609 active components for clearing heat and drying dampness,1196 active components for clearing heat and detoxifying,224 active components for clearing heat and cooling blood,389 active components for clearing deficiency and heat,corresponding to targets of 117,241,402,87,260,respectively were obtained;a total of 7 active components were obtained,corresponding to 196 targets.GO function,KEGG pathway and disease enrichment analysis showed that heat clearing medicines may play a therapeutic role in breast cancer and tumor by regulating the metabolic pathway in the exogenous metabolic process and the single carbon metabolic process.Molecular docking results showed that the core chemical substances of heat-clearing medicines for anti-tumor and anti-breast cancer might be palmitic acid,quercetin and linoleic acid.Conclusion Heat-clearing Chinese materia medica can exert therapeutic effects through multiple pathways.Among them,the biological processes and signaling pathways of clearing heat and purging fire medicine,clearing heat and drying dampness medicine,and clearing heat and detoxifying medicine are relatively similar.They can all play a role

关 键 词：网络药理学 中药 清热药 分子机制 分子对接 

分 类 号：R285[医药卫生—中药学]