摘要
目的:基于网络药理学和分子对接方法探讨四妙丸治疗慢性静脉功能不全(chronic venous insufficiency,CVI)的作用靶点,构建药物活性成分-靶点-通路网络并分析其作用信号通路,探讨其对CVI的防治作用及可能的分子机制。方法:应用中药系统药理学分析平台(traditional Chinese medicine systems pharmacology database and analysis platform,TCMSP)并结合文献检索,筛选四妙丸中的活性成分与作用靶点,利用Uniprot数据库对靶点进行校正,应用GeneCards、OMIM、Drugbank数据库筛选疾病CVI靶点,应用R语言软件筛选药物与疾病共同靶点,应用Cytoscape 3.9.0软件构建药物-活性成分-靶点-疾病可视化网络图,应用STRING平台构建共同靶点蛋白互作(protein-protein interaction,PPI)网络,利用R语言和GO Enrichment Plot软件通过基因功能注释(gene ontology,GO)、京都基因和基因组百科全书(kyoto encyclopedia of genes and genomes,KEGG)对核心靶标进行基因功能和通路的注释分析。结果:筛选出75个四妙丸的活性成分,预测相关靶点770个,其中与疾病有关的靶点127个,这些靶点主要涉及脂多糖反应、氧化与抗氧化反应、伤口愈合等生物学过程,并主要富集在丝裂原活化蛋白激酶(mitogen-activated protein kinase,MAPK)、核因子κB(nuclear factor kappa-light-chain-enhancer of activated B cells,NF-κB)、肿瘤坏死因子(tumor necrosis factor,TNF)、白细胞介素17(interleukin17,IL-17)等相关信号通路上。分子对接结果显示,四妙丸中的关键活性成分与治疗CVI的核心靶点有较好的结合性。结论:通过网络药理学证实了四妙丸具有多成分、多靶点、多途径的作用特点,预测了四妙丸治疗CVI的可能作用机制,为进一步实验验证其作用机制提供了理论依据。
Objective:To discuss the targets of Simiao pills in treating chronic venous insufficiency(CVI)based on network pharmacology and molecular docking,to construct the network of herbal active ingredients-targets-pathway,and to analyze the signaling pathway,so as to discuss its preventive and therapeutic effects on CVI and the potential molecular mechanism.Methods:TCMSP was used,combined with literature search,to screen the active ingredients and targets of Simiao pills,Uniprot was utilized to correct the targets,GeneCards,OMIM and Drugbank were applied to screen CVI targets,R language was utilized to screen the shared targets of the medicine and disease,visualized network diagram of drug-active ingredients-target-disease was constructed using Cytoscape 3.9.0 software,PPI network of the common targets was built using STRING platform,R language and GO Enrichment Plot were adopted to perform Gene function and pathway annotation analysis of core targets via GO and KEGG.Results:The study screened out 75 active ingredients of the pill,and predicted 770 related targets,among them,there were 127 targets related to disease,and the targets were mainly involved in biological processes such as lipopolysaccharide reaction,oxidation and antioxidant reaction,and wound healing,mainly enriched in MAPK,NF-κB,TNF,IL-17 and other related signaling pathways.Molecular docking results showed that the key active ingredients in Simiao pills had good binding ability to the core targets of CVI treatment.Conclusion:Network pharmacology result has proved that Simiao pills have the characteristics of multiple components,multiple targets and multiple pathways,predicting the potential mechanism of Simiao pills in the treatment of CVI and it could provide theoretical basis for further experimental verification of its mechanism.
作者
牛少辉
曹建春
程亚清
常金霞
王唱
曹刚
黄强
于春利
NIU Shaohui;CAO Jianchun;CHENG Yaqing;CHANG Jinxia;WANG Chang;CAO Gang;HUANG Qiang;YU Chuni(Xiyuan Hospital,China Academy of Chinese Medical Sciences,Beijing 100091,China;Beijing University of Chinese Medicine,Beijing 100029,China;Dongfang Hospital of Beijing University of Chinese Medicine,Beijing 100078,China)
出处
《西部中医药》
2025年第7期79-87,共9页
Western Journal of Traditional Chinese Medicine
基金
国家自然科学基金面上项目(81874473)
中国中医科学院科技创新工程(CI2021A01912)
2019年北京中医药大学基本科研业务在读研究生项目(2019-JYB-XS-219)
丰台区卫生健康系统科研项目(2019-71)。
关键词
四妙丸
下肢静脉功能不全
网络药理学
分子对接
通路分析
Simiao pills
chronic venous insufficiency of lower limbs
network pharmacology
molecular docking
pathway analysis
