基于网络药理学的荆芥挥发油主要成分抗炎机制研究

目的应用网络药理学方法研究荆芥挥发油抗炎的主要成分和分子机制。方法通过中药系统药理数据库和分析平台(TCMSP)和Swiss Target Prediction平台获得主要成分对应靶点,筛选活性成分,构建分子-靶点网络。进行蛋白质相互作用分析,靶点基因本体(GO)富集分析,京都基因与基因组百科全书(KEGG)通路分析。应用Systems Dock分子对接,结合文献验证。结果荆芥挥发油13个主要成分对应45个靶点,IL-6、TNF、IL-1β、IL-10、PTGS2、PTGS1、CHRM1、CHRNA7为炎症靶点,作用于NF-κB、IL-17信号通路,通过药物反应、γ-氨基丁酸通路等生物过程,胞外配体门控离子通道活性、GABA-A受体结合等分子功能发挥作用,与酒精滥用、2型糖尿病、精神疾病、肠病、肺病等相关。分子对接得到8,9-去氢百里香酚、苯甲醛、石竹烯、葎草烯、D-吉玛烯、胡薄荷酮是重要成分,对CHRNA7、PTGS2和PTGS1作用明显。结论该方法初步揭示荆芥挥发油抗炎的有效成分及潜在靶点。

Anti-inflammatory mechanism of main constituents in essential oil from Schizonepeta tenuifolia Briq. based on network pharmacology

Aim To explore the main components and anti-inflammatory mechanisms of essential oil from Schizonepeta tenuifolia Briq.based on network pharmacology.Methods TCMSP and SwissTargetPrediction were utilized to obtain the corresponding targets of molecules,and the active components were screened.The molecular-target network was constructed.Then,protein-protein interaction analysis,GO analysis,and KEGG pathway analysis were performed.Finally,molecular docking by SystemsDock was combined with previous literature.Results According to the results of network analysis,13 main components corresponding to 45 targets were screened out.IL6,TNF,IL1β,IL10,PTGS2,PTGS1,CHRM1,and CHRNA7 were important inflammatory targets through NF-κB and IL-17 signaling pathway.Biological processes such as response to drug,γ-aminobutyric acid pathway,and molecular functions such as extracellular ligand-gated ion channel activity,GABA-A receptor activity play a role in inflammation related to alcohol consumption,type 2 diabetes,psychiatric disorders,enteropathy,lung diseases,etc.8,9-dehydrothymol,benzaldehyde,caryophyllene,α-humulene,D-germacrene,and pulegone were important anti-inflammatory components,exerting significant effects on CHRNA7,PTGS2 and PTGS1.Conclusion This method initially reveals the effective components and potential targets of essential oil from Schizonepeta tenuifolia Briq.