整合LC-MS、网络药理学和分子对接技术的胡黄连质量标志物预测研究  

Prediction of Quality Markers of Picrorhizae Rhizoma by Integrating LC-MS,Network Pharmacology and Molecular Docking Technology

作　　者：刘广绪 范建伟 薛松 战瑞雪 李峰[1] LIU Guang-xu;FAN Jian-wei;XUE Song;ZHAN Rui-xue;LI Feng(Shandong University of Traditional Chinese Medicine,Jinan 250355,China;State Key Laboratory of Integration and Innovation of Classic Formula and Modern Chinese Medicine,Lunan Pharmaceutical Group Co.,Ltd.,Linyi 276005,China)

机构地区：[1]山东中医药大学,山东济南250355 [2]鲁南制药集团股份有限公司,经方与现代中药融合创新全国重点实验室,山东临沂276005

出　　处：《食品与药品》2024年第6期510-517,共8页Food and Drug

基　　金：山东省重点研发计划(编号:2021CXGC010508)。

摘　　要：目的 利用液相色谱-质谱(LC-MS)、网络药理学和分子对接技术预测胡黄连的质量标志物。方法 利用超高液相色谱-四级杆静电轨道阱质谱(UPLC-Q-Exactive Orbitrap-MS)技术对胡黄连甲醇提取物进行定性分析,分析胡黄连的化学成分,筛选出相对含量较高的成分作为质量标志物的预选成分;对预选出的质量标志物进行网络药理学分析,构建“质量标志物成分-靶点-通路”图,确定最终的胡黄连质量标志物;对部分关键靶点及其对应成分进行分子对接,验证网络药理学分析结果。结果 LC-MS结合网络药理学分析推测出7个质量标志物,分别为胡黄连苷Ⅰ、胡黄连苷Ⅱ、胡黄连苷Ⅲ、胡黄连苷Ⅳ、6-阿魏酰梓醇、车前草苷D和米内苷。胡黄连质量标志物与肝炎核心靶点蛋白分子对接结果显示,胡黄连苷Ⅰ、胡黄连苷Ⅱ等7个质量标志物分别与不同核心靶点有较强的结合活性,7种质量标志物成分分子对接的结合能均在-9.1~-5.8 kJ/mol之间。结论 利用LC-MS、网络药理学和分子对接预测分析胡黄连的质量标志物方法可行。胡黄连的质量标志物预测研究可为胡黄连饮片的质量控制提供参考。Objective To predict the quality markers of Picrorhizae Rhizoma by integration of liquid chromatography-mass spectrometry(LC-MS),network pharmacology,and molecular docking.Methods UPLC-Q-Exactive Orbitrap-MS was used to qualitatively analyze the methanol extract of Picrorhizae Rhizoma.The chemical constituents of Picrorhizae Rhizoma were analyzed,and the components with higher relative content were selected as the pre-selected quality markers.The pre-selected quality markers were subjected to network pharmacological analysis,and the“quality marker component-target-pathway”diagram was constructed to determine the final quality markers of Picrorhizae Rhizoma.Molecular docking was performed on some key targets and their corresponding components to verify the results of network pharmacology analysis.Results LC-MS combined with network pharmacology analysis speculated seven quality markers including picroside I,picroside II,picroside III,picroside IV,6-feruloylcatalpol,plantainoside D and minecoside.The results of molecular docking between the quality markers of Picrorhizae Rhizoma and the core target proteins of hepatitis showed that seven quality markers,such as picroside I and picroside II,had strong binding activity with different core targets,and the binding energies of molecular docking of the seven quality markers were all between-9.1--5.8 kJ/mol.Conclusion It is feasible to use LC-MS,network pharmacology and molecular docking to predict and analyze the quality markers of Picrorhizae Rhizoma.Prediction of the quality markers of Picrorhizae Rhizoma can provide reference for the quality control of Picrorhizae Rhizoma decoction pieces.

关 键 词：胡黄连 液质联用 网络药理学 分子对接 质量标志物 

分 类 号：R284.1[医药卫生—中药学]