基于网络药理学和分子对接探究柴胡清肝汤治疗肉芽肿性乳腺炎的作用机制  

A study on the mechanism of Chaihu Qinggan Decoction in treating granulomatous mastitis based on network pharmacology and molecular docking

作　　者：谢璐 万华[1] 吴雪卿[1] 冯佳梅[1] 高晴倩[1] 瞿文超[1] 邵士珺[1] 孙佳晔 XIE Lu;WAN Hua;WU Xueqing;FENG Jiamei;GAO Qingqian;QU Wenchao;SHAO Shijun;SUN Jiaye(Mammary Department,Shuguang Hospital Affiliated to Shanghai University of Traditional Chinese Medicine,Shanghai,200021,China)

机构地区：[1]上海中医药大学附属曙光医院乳腺科,上海200021

出　　处：《中国医药科学》2023年第23期30-34,共5页China Medicine And Pharmacy

基　　金：上海市卫生健康委员会科研课题(202040254)。

摘　　要：目的基于网络药理学和分子对接技术探讨柴胡清肝汤治疗肉芽肿性乳腺炎的作用机制。方法利用TCMSP数据库和Uniprot数据库筛选柴胡清肝汤的有效活性成分和作用靶点信息,利用GeneCards数据库获取肉芽肿性乳腺炎的相关靶点,并利用Cytoscape 3.9.1软件构建药物-成分-共同靶点关系网络。通过Venny 2.1.0构建韦恩图获取药物和疾病的共同靶点,利用STRING数据库获取核心蛋白的相互作用网络,运用DAVID数据库对关键靶点进行GO富集和KEGG通路富集分析,运用AutoDock及Pymol对关键靶点与相应活性成分进行分子对接验证,分析柴胡清肝汤治疗肉芽肿性乳腺炎的潜在作用机制。结果共获得柴胡清肝汤有效活性成分199个,药物-疾病作用靶点23个,其中槲皮素、山柰酚、β-谷甾醇、豆甾醇、黄芩素等关键有效活性成分与IL-6、TNF、ALB、IL-1β、CXCL8、STAT3、CCL2、IL-4等靶点相互作用,调控IL-17、Toll样受体、细胞因子受体相互作用、NF-κB、TNF等信号通路,分子对接结果显示筛选的主要活性成分与其对应靶蛋白具有较好的结合活性。结论柴胡清肝汤通过多组分、多靶点、多通路的效应特点发挥治疗肉芽肿性乳腺炎的作用,可能与调控巨噬细胞功能相关。Objective To explore the mechanism of Chaihu Qinggan Decoction in the treatment of granulomatous mastitis based on network pharmacology and molecular docking technology.Methods TCMSP database and Uniprot database were used to screen the information of effective active ingredients and targets of Chaihu Qinggan Decoction,GeneCards database was used to obtain the related targets of granulomatous mastitis,and Cytoscape 3.9.1 software was used to build a drug-component-common target relationship network.The common targets of drugs and diseases were obtained by constructing Venn diagrams on Venny 2.1.0,the interaction network of core proteins was obtained by STRING database,the GO enrichment and KEGG pathway enrichment analysis of key targets were conducted by DAVID database,the key targets and corresponding active ingredients were verified by molecular docking using AutoDock and Pymol,and the potential mechanism of Chaihu Qinggan Decoction in treating granulomatous mastitis was analyzed.Results A total of 199 active ingredients of Chaihu Qinggan Decoction and 23 drug-disease targets were obtained,among which quercetin,kaempferol,β-sitosterol,stigmasterol,baicalein,and other critical active ingredients have related effects on IL-6,TNF,ALB,IL-1β,CXCL8,STAT3,CCL2,IL-4,and other targets.Regulation factor IL-17,Toll-like receptor,cytokine receptor interaction,NF-κB,TNF and other signaling pathways,and the molecular docking results showed that the main active components had good binding activity with their corresponding target proteins.Conclusion Chaihu Qinggan Decoction plays a role in the treatment of granulomatous mastitis through multi-component,multi-target,and multi-pathway effects,which may be related to the regulation of macrophage function.

关 键 词：柴胡清肝汤 肉芽肿性乳腺炎 网络药理学 分子对接 巨噬细胞功能 

分 类 号：R269[医药卫生—中西医结合]