基于UPLC-Q-TOF-MS/MS和网络药理学探讨双虎肿痛宁酊剂镇痛潜在作用机制

Based on UPLC-Q-TOF-MS/MS and Network Pharmacology to Explore the Potential Analgesic Mechanism of Shuanghu Zhongtongning Tincture

目的联用UPLC-Q-TOF-MS/MS技术和网络药理学研究双虎肿痛宁酊剂的化学成分和镇痛的分子机制。方法通过对比双虎肿痛宁酊剂色谱图、空白色谱图,并结合PubChem、HMDB、MassBank数据库谱图及对照品裂解信息,分析鉴定双虎肿痛宁酊剂的化学成分。通过STRING数据库构建蛋白相互作用网络,筛选出双虎肿痛宁酊剂镇痛的潜在靶点,并对靶点进行GO和KEGG富集分析,解析镇痛相关的核心通路。采用Cytoscape软件构建“化学成分-疾病-靶点”网络,解析镇痛相关的关键化合物。结果初步鉴定出新绿原酸、绿原酸、橙皮苷、新橙皮苷、阿魏酸、小檗碱、熊果酸、去氧乌头碱、新乌头碱、次乌头碱、苯甲酰新乌头碱、苯甲酰次乌头碱、咖啡酸、槲皮素、齐墩果酸、4-羟基肉桂酸、甲芬那酸17个核心原型成分;STAT3、MAPK3、MAPK13个核心靶点;IL-17、TNF、PI3K-Akt、花生四烯酸代谢4个关键通路。结论本研究初步阐明双虎肿痛宁酊剂的化学成分及镇痛潜在的作用机制,为双虎肿痛宁药效物质基础和作用机制研究提供了科学的理论依据。

OBJECTIVE To study the chemical composition and analgesia molecular mechanism of Shuanghu Zhongtongning tincture by UPLC-Q-TOF-MS/MS and network pharmacology.METHODS By comparing the chromatogram and blank chromatogram of Shuanghu Zhongtongning tincture,combined with PubChem,HMDB,MassBank database spectrum and the lysis information of reference substance,the chemical composition of Shuanghu Zhongtongning tincture was analyzed and identified.Protein-protein interaction network was constructed by using STRING database,and potential targets of analgesic effect of Shuanghu Zhongtongning tincture were screened.And GO and KEGG enrichment analysis were performed to analyze the core pathways related to analgesia.The network of“chemical composition-disease-target”was constructed by Cytoscape software to analyze the key compounds related to analgesia.RESULTS Seventeen core components of neochlorogenic acid,chlorogenic acid,hesperidin,neohesperidin,ferulic acid,berberine,ursolic acid,deoxyaconitine,mesaconitine,hypaconitine,benzoylmesaconine,benzoylhypacoitine,caffeic acid,quercetin,oleanolic acid,4-hydroxycinnamic acid and mefenamic acid were identified,3 core targets of STAT3,MAPK3 and MAPK1 were found,and 4 key signaling pathways of IL-17,TNF,PI3K-Akt and arachidonic metabolism were revealed.CONCLUSION This study preliminarily clarifies the chemical composition of Shuanghu Zhongtongning tincture and potential mechanism of analgesic effect,and provides a scientific theoretical basis for the study on the material basis and mechanism of Shuanghu Zhongtongning tincture.