基于网络药理学及分子对接技术探讨大果木姜子挥发油抑菌作用机制

Action mechanism of antibacterial efficacy of volatile oil of Cinnamomum migao based on network pharmacology and molecular docking

目的:旨在以网络药理学方法和分子对接技术为基础,对大果木姜子挥发油抑菌的主要有效成分和潜在作用机制进行探究。方法:通过TCMSP、CNKI等数据库检索大果木姜子挥发油的化学成分,并预测大果木姜子挥发油和抑菌有关靶点;构建“有效成分-目标靶点”网络;共有靶点被用于GO和KEGG富集分析以及分子对接,预测有效成分与重点目标靶点的结合度。结果:获得大果木姜子挥发油化学成分9个、相关靶点151个,与抑菌的共有靶点54个,参与癌症的途径、IL-17信号通路等信号通路;分子对接结果显示核心成分7,8-环氧-α-紫罗兰酮与PTGS2、Thymol与ALB有较高的结合活性。结论:大果木姜子挥发油可能通过7,8-环氧-α-紫罗兰酮、百里香酚等成分与靶点结合,参与癌症、炎症等相关信号通路起到抑菌作用。

In this study we investigated the main active ingredients and potential action mechanism of the volatile oil of Cinnamomum migao based on network pharmacology and molecular docking.The chemical composition of the volatile oil of Cinnamomum migao was searched through TCMSP,CNKI and other databases,and the targets related to the antibacterial efficacy were predicted.The active ingredient-target network was constructed.The intersecting targets were used for GO and KEGG enrichment analysis and molecular docking to predict the binding of the active ingredients to the key targets.A total of 9 volatile oil components,151 related targets and 54 common antibacterial targets were obtained,which were involved in cancer pathway,IL-17 signaling pathway and other signaling pathways.Molecular docking results showed that the core component 7,8-epoxy-α-viologenone had high binding activity with PTGS2,Thymol and ALB.In conclusion,the volatile oil of Cinnamomum migao may bind to the targets through 7,8-epoxy-α-viologenone,thymol and other components,and participate in cancer,inflammation and other related signaling pathways to play an antibacterial role.