基于多元统计分析和网络药理学的五味子醋制前后质量标志物预测分析  

Prediction and analysis of Q-markers between crude and vinegar Schisandrae Chinensis Fructus based on multivariate statistical analysis and network pharmacology

作　　者：苏联麟 李昱 徐祯 王吓长 郝敏 黄紫炎 陆兔林[1] 季德[1] 童黄锦[3] 毛春芹[1] SU Lian-lin;LI Yu;XU Zhen;WANG Xia-zhang;HAO Min;HUANG Zi-yan;LU Tu-lin;JI De;TONG Huang-jin;MAO Chun-qin(College of Pharmacy,Nanjing University of Chinese Medicine,Nanjing 210023,China;College of Pharmacy,Zhejiang University of Chinese Medicine,Hangzhou 310053,China;Affiliated Hospital of Integrated Traditional Chinese and Western Medicine,Nanjing University of Chinese Medicine,Nanjing 210028,China)

机构地区：[1]南京中医药大学药学院,江苏南京210023 [2]浙江中医药大学药学院,浙江杭州310053 [3]南京中医药大学附属江苏省中西医结合医院,江苏南京210028

出　　处：《中草药》2019年第19期4643-4653,共11页Chinese Traditional and Herbal Drugs

基　　金：国家重点研发计划资助(2018YFC1707000);国家自然科学基金资助项目(81873008);南京中医药大学研究生创新工程项目(KYCX19_1250)

摘　　要：目的 基于多元统计分析和网络药理学分析预测五味子醋制前后潜在的质量标志物。方法 采用UPLC-Q/TOF-MS解析生、醋五味子饮片中主要的木脂素类成分,并运用多元统计方法筛选出炮制前后潜在的差异化学成分,即化学标记物。进一步通过网络药理学以及生物信息学分析显著差异成分相关的主要作用靶点和通路,构建“成分-靶点-通路”网络关系,预测生、醋五味子潜在的质量标志物。结果 筛选了五味子醋制前后差异性成分40个,其中8个为生、醋五味子之间显著性差异成分(即化学标记物)。鉴定并确认了其中的5个化学成分,分别是5-羟甲基糠醛、五味子甲素及其同分异构体、五味子乙素和五味子酯丁。而其余3个化学标记物通过解析一级、二级质谱信息,推测它们很可能也属于木脂素类成分。网络药理学分析结果表明,鉴定并确认的5个潜在质量标志物与五味子的主要药理作用密切相关。最终五味子乙素和5-羟甲基糠醛被确定为最具代表性的潜在质量标志物。结论 五味子醋制前后其化学成分发生了一系列复杂的变化,经研究分析确定五味子乙素和5-羟甲基糠醛可作为五味子醋制前后代表性的潜在质量标志物,并推测木脂素类成分可能为五味子醋制保肝的重要效应物质基础。Objective To explore the potential Q-markers between crude Schisandrae Chinensis Fructus(SCF)and vinegar-processed Schisandrae Chinensis Fructus(VSCF)based on multivariate statistical analysis and network pharmacology.Methods UPLC-Q/TOF-MS was used to analyze the main lignans in SCF and VSCF,and the potential differences of chemical components(Q-markers)between SCF and VSCF were screened out by using multiple statistical methods.Furthermore,through network pharmacology and bioinformatics,the main action targets and pathways related to significantly different components were analyzed to construct the“component-target-pathway”network relationship and predict the potential quality markers between SCF and VSCF.Results In this study,40 different constituents of Schisandra chinensis between SCF and VSCF were screened,among which eight chemical markers had significant differences between SCF and VSCF.Five chemical constituents were identified and confirmed,namely 5-HMF,deoxyschizandrin and its isomer,schisandrin B,and schisantherin D.The other three chemical markers were speculated to be lignans by analyzing the first-and second-order mass spectrometry information.The results of network pharmacological analysis showed that the five potential quality markers identified were highly related to the main pharmacological effects of SCF.Finally,schisandrin B and 5-hydroxymethyl furfural were identified as the most representative potential quality markers.Conclusion The results showed that the chemical composition of SCF had a series of complex changes.It was determined that schisandrin B and 5-hydroxymethyl furfural could be used as representative potential quality markers between SCF and VSCF.It is speculated that lignans may be the basis of the important effect of VSCF on liver protection.

关 键 词：五味子 醋制 质量标志物 UPLC-Q/TOF-MS 多元统计分析 网络药理学 木脂素 生物信息学 成分-靶点-通路 5-羟甲基糠醛 五味子甲素 五味子乙素 五味子酯丁 

分 类 号：R283.1[医药卫生—中药学]