摘要
目的:利用网络药理学和分子对接研究当归补血汤治疗肺纤维化的有效成分及其作用机制。方法:应用中药系统药理学数据库与分析平台(TCMSP)检索当归补血汤的活性成分及其对应靶点,分别运用GeneCards数据库和DisGeNET数据库搜索肺纤维化相关靶点,将药物有效分成分和疾病靶点取交集得到核心靶点。利用Cytoscape 3.9.0软件构建药物‐成分‐疾病‐靶点网络,使用R语言ClusteProfiler程序包对核心靶点分别行GO富集分析和KEGG通路富集分析,对KEGG通路构建药物‐成分‐靶点‐通路图,用Autodock Vina对核心靶点和药物活性成分行分子对接验证,预测二者之间的相互作用。结果:获得当归补血汤中22种有效活性成分,115个潜在靶点,其中与肺纤维化密切相关的重要成分为β‐谷甾醇和槲皮素,核心靶点BCL2、CHRM3、PLAU、HSP90AA1和PRKCA,通过GO功能富集分析和KEGG代谢通路富集分析发现,这些核心靶点主要参与PI3K‐Akt信号通路等。通过分子对接验证表明部分活性成分与核心靶点之间具有良好的结合性。结论:系统阐述了当归补血汤治疗肺纤维化的潜在药理机制,提示其可能通过多成分、多靶点、多途径的形式对肺纤维化发挥治疗作用,为进一步研究提供前期思路和科学依据。
Objective:To study the effective components and mechanism of Danggui Buxue decoction,a traditional Chinese medicine,in the treatment of pulmonary fibrosis by means of network pharmacolo‐gy and molecular docking.Methods:The active components and corresponding targets of Danggui Buxue decoction were searched by Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform(TCMSP)database,and the related targets of pulmonary fibrosis were searched by GeneCards database and DisGeNET database respectively,and the core targets were ob‐tained by the intersection of drug effective components and disease targets.The drug‐component‐dis‐ease‐target network was constructed by Cytoscape 3.9.0 software,the core targets were analyzed by GO enrichment analysis and KEGG pathway enrichment analysis by R language ClusteProfiler pack‐age,the drug‐component‐target‐pathway map was constructed.Using AutodockVina,the molecular docking of core targets and active drug branches was verified,and the binding site between them was predicted.Results:A total of 22 active components and 115 potential targets in Danggui Buxue decoc‐tion were obtained,the important components closely related to pulmonary fibrosis wereβ‐sitosterol and quercetin,and the core targets were BCL2,CHRM3,PLAU,HSP90AA1,and PRKCA.Through GO functional enrichment analysis and KEGG metabolic pathway enrichment analysis,it was found that these core targets were mainly involved in PI3K‐Akt signal pathway.The molecular docking verification showed that there is a good binding activity between some active components and the core target.Conclusion:The potential pharmacological mechanism of Danggui Buxue decoction in the treatment of pulmonary fibrosis was systematically expounded.It is suggested that it may play a role in the treatment of pulmonary fibrosis in the form of multi‐components,multi‐targets and multi‐pathways,so as to provide early ideas and scientific basis for further research.
作者
李东航
李宁
宋从宽
郝博
潘世泽
张霖
耿庆
LI Donghang;LI Ning;SONG Congkuan;HAO Bo;PAN Shize;ZHANG Lin;GENG Qing(Dept.of Thoracic Surgery,Renmin Hospital of Wuhan University,Wuhan 430060,Hubei,China)
出处
《武汉大学学报（医学版）》
CAS
2023年第9期1109-1116,共8页
Medical Journal of Wuhan University
基金
国家自然科学基金项目(81770095
8210082163)
中央高校基本科研专项基金(2042021kf0081)
湖北省自然科学基金创新群体项目(2020CFA027)。
关键词
当归补血汤
β‐谷甾醇
槲皮素
肺纤维化
网络药理学
Danggui Buxue Decoction
β‐Sitosterol
Quercetin
Pulmonary Fibrosis
Net‐work Pharmacology
