GC-MS结合网络药理学与分子对接探讨乳香挥发油镇痛的活性成分及作用机制  

Active Components and Mechanism of Action of Olibanum Volatile Oil for Analgesia Explored by GC-MS Combined with Network Pharmacology and Molecular Docking

作　　者：汪莹 赵焰焰 闫凯莉 王庆 苏航 齐滨[1] 刘莉[1] Wang Ying;Zhao Yanyan;Yan Kaili;Wang Qing;Su Hang;Qi Bin;Liu Li(School of Pharmaceutical Sciences,Changchun University of Chinese Medicine,Changchun 130117,China;Innovation Practice Center,Changchun University of Chinese Medicine,Changchun 130117,China)

机构地区：[1]长春中医药大学药学院,长春130117 [2]长春中医药大学创新实践中心,长春130117

出　　处：《世界科学技术-中医药现代化》2021年第11期4180-4191,共12页Modernization of Traditional Chinese Medicine and Materia Medica-World Science and Technology

基　　金：吉林省科学技术厅中青年科技创新领军人才及团队项目(20190101010JH):吉林省中药生物大分子研究与应用创新团队,负责人:李香艳;吉林省药品监督管理局中药饮片炮制规范(JLPZGF-2020-043):炒乳香;负责人:齐滨。

摘　　要：目的 探讨乳香挥发油的活性成分及镇痛的作用机制。方法 气相色谱-质谱联用法(GCMS)分析乳香挥发油化学成分,对化学成分进行结构鉴定。利用Swiss Target Prediction数据库收集化学成分对应的相关靶点、GeneCards数据库查询与镇痛相关的靶点,将成分靶点与疾病靶点取交集筛选出潜在靶点;再通过Cytoscape 3.7.2软件构建化合物-靶点网络、STRING 11.0在线平台构建蛋白相互作用(PPI)网络、OmicShare在线工具对潜在靶点进行基因本体(GO)功能富集分析和基于京都基因与基因组百科全书(KEGG)通路富集分析,最后利用Schrodinger Maestro软件和在线工具,对核心靶点进行分子对接验证。结果GC-MS法研究得到乙酸辛酯、正辛醇和萜品油烯等化学成分16个,通过数据库收集到236个化学成分靶点、12171个镇痛相关靶点,筛选出217个乳香挥发油镇痛潜在靶点,其主要富集于细胞、生物调节和刺激反应等生物过程;结合、催化活性和分子转导活性等分子功能;细胞组分、细胞和细胞器等细胞组成,主要涉及神经活动配体-受体相互作用通路、氮代谢通路和癌症等通路。分子对接结果表明,主要靶点与化学成分有较强的结合能。结论 乳香挥发油镇痛作用体现出中药多成分、多靶点、多途径的作用特点,推测乳香挥发油中萜品油烯、肉豆蔻酸和正辛醇等活性成分可能通过MAPK1、CNR1和CXCL8等潜在靶点,调节神经活动配体-受体相互作用通路、氮代谢通路和癌症通路等相关信号通路达到镇痛的作用,为后续实验验证提供理论基础。Objective To explore the active components and analgesic mechanism of volatile oil of Olibanum.Methods The chemical constituents of Olibanum volatile oil were analyzed by gas chromatography-mass spectrometry(GC-MS) to structurally identify the chemical constituents. The relevant targets corresponding to chemical ingredients were collected by using Swiss target prediction database. Targets related to analgesia were queried by GeneCards database, and potential targets were screened by intersecting ingredient target and disease target intersection sets. Then compound target network was constructed by Cytoscape 3.7.2 software. Protein interaction(PPI) network was constructed by STRING 11.0 online platform, and OmicShare online tool performed gene ontology(GO) functional enrichment analysis and Kyoto Encyclopedia of genes and genomes(KEGG)-pathway enrichment analysis of potential targets. Finally, the core targets were validated by molecular docking using Schrodinger Maestro software and online tools.Results Sixteen chemical components including octyl acetate, n-octanol and terpinolene were obtained by GC-MS study, 236 chemical targets, 12171 analgesic related targets were collected through the database, and 217 potential targets for the analgesia of Olibanum volatile oil were screened, which were mainly enriched in biological processes such as cell, biological regulation, and stimulus response, and binding, catalytic activity, and molecular transduction activity, and in cellular functions such as cellular components, cells, and organelles, which were mainly involved in neuroactive ligand receptor interaction pathways, nitrogen metabolism pathways, and cancer, among other pathways. Molecular docking results showed that the main targets had strong binding energy with chemical components.Conclusion The analgesic effects of Olibanum volatile oil reflect the characteristics of multi-component, multi-target, and multi pathway effects of traditional Chinese medicine, and it is speculated that the active components, such as

关 键 词：乳香 挥发油 气质联用技术 网络药理学 分子对接 

分 类 号：R285[医药卫生—中药学]