文献类型：期刊文献

中文题名：基于网络药理学及分子对接技术探讨鸭儿芹挥发油的抗炎作用机制

英文题名：Exploring the Anti-Inflammatory Mechanism of Volatile Oil from Cry ptotaenia Ja ponica Hassk.Based on Network Pharmacology and Molecular Docking Technology

作者：杨友 周英 郭东贵 赵晓乐 张敏 段怡丹 王慧娟

第一作者：杨友

机构：[1]贵州中医药大学药学院,贵州贵阳550025;[2]西南药食两用资源开发利用技术国家地方联合工程研究中心,贵州贵阳550025;[3]贵州理工学院,贵州贵阳550025

第一机构：贵州中医药大学药学院,贵州贵阳550025

年份：2026

卷号：22

期号：5

起止页码：158-165

中文期刊名：亚太传统医药

外文期刊名：Asia-Pacific Traditional Medicine

基金：贵州省科学技术基金项目(黔科合基础-ZK〔2022〕一般173)。

语种：中文

中文关键词：鸭儿芹;挥发油;网络药理学;分子对接;作用机制;炎症

外文关键词：Cryptotaenia japonica Hassk.;volatile oil;network pharmacology;molecular docking;mechanism of action;inflammation

摘要：目的:运用网络药理学与分子对接技术探究鸭儿芹挥发油抗炎的潜在分子机制。方法:采用气相色谱-质谱联用(GC-MS)技术,鉴定鸭儿芹茎叶与根部挥发油的化学成分。经PubChem、SwissADME筛选活性成分;Swiss TargetPrediction预测成分靶点;GeneCards、OMIM获取炎症疾病靶点;Venny筛选交集靶点;STRING构建PPI网络并筛选核心靶点。利用DAVID数据库对核心靶点进行基因本体(GO)功能富集分析与京都基因与基因组百科全书(KEGG)通路富集分析;通过Cytoscape 3.10.3构建“药物-成分-靶点”可视化网络;最后通过AutoDock软件开展活性成分与核心靶点的分子对接验证,使用Pymol软件对对接结果进行可视化分析。结果:从鸭儿芹挥发油鉴定出73种化合物,其中茎叶挥发油32种、根部挥发油67种;筛选出33种具有潜在抗炎活性的成分,以及成分与疾病的交集靶点204个。PPI网络拓扑分析显示,核心靶点为MAPK3、ESR1、STAT3及EGFR。KEGG通路富集分析表明,主要通过调控环磷酸腺苷(cAMP)、磷脂酰肌醇3-激酶/蛋白激酶B(PI3K/Akt)等炎症相关通路发挥作用。分子对接结果显示,鸭儿芹挥发油中的Caryophyllene oxide活性成分与MAPK3、ESR1、STAT3、EGFR核心靶点均具有较高结合力,可能通过与核心靶点特异性结合发挥抗炎效应。结论:鸭儿芹挥发油通过多成分、多靶点、多通路协同抗炎,其机制与调控MAPK3、ESR1及cAMP、PI3K/Akt通路相关。
Objective:The study was conducted to investigate the potential anti-inflammatory mechanisms of the volatile oil from Cryptotaenia japonica Hassk.through network pharmacology and molecular docking.Methods:Gas Chromatography-Mass Spectrometry(GC-MS)was used to identify the chemical components of volatile oils from the stems,leaves,and roots of Cryptotaenia japonica Hassk.Active components were screened via PubChem and SwissADME,while the targets of these components were predicted using Swiss TargetPrediction.Targets related to inflammatory diseases were obtained from GeneCards and OMIM.Common targets were screened using Venny,and the Protein-Protein Interaction(PPI)network was constructed with STRING to screen core targets.DAVID was used to perform Gene Ontology(GO)enrichment analysis and Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway analysis of the core targets.The"drug-component-target"visualization network was constructed using Cytoscape 3.10.3.Finally,AutoDock software was used to conduct molecular docking verification between active components and core targets,and PyMOL software was applied for visual analysis of the docking results.Results:A total of 73 compounds were identified from the volatile oil of Cryptotaenia japonica Hassk.,including 32 compounds in the volatile oil from stems and leaves,and 67 compounds in the volatile oil from roots.Thirty-three compounds with potential anti-inflammatory activity were identified,and the intersection of disease-related targets and component-related targets yielded 204 common genes.Topological analysis of the PPI network showed that the core targets were MAPK3,ESR1,STAT3,and EGFR.KEGG pathway enrichment analysis indicated that the anti-inflammatory effect is mainly exerted by regulating inflammation-related pathways such as cyclic adenosine monophosphate(cAMP)and phosphatidylinositol 3-kinase/protein kinase B(PI3K/Akt).The molecular docking results demonstrated that caryophyllene oxide,an active component in the volatile oil of Cryptotaenia japonica Hassk.,exhibited high binding affinity with all core targets(MAPK3,ESR1,STAT3,and EGFR).This suggests its anti-inflammatory effects may be mediated through specific interactions with these proteins.Conclusion:The volatile oil of Cryptotaenia japonica Hassk.exerts anti-inflammatory effects through the synergy of multiple components,multiple targets,and multiple pathways,and its mechanism is associated with the regulation of MAPK3,ESR1,as well as the cAMP and PI3K/Akt pathways.