基于指纹图谱和网络药理学的山蜡梅叶颗粒质量标志物及含量测定研究  

Quality markers and content determination of Shanla Meiye granules based on fingerprints and network pharmacology

作　　者：关志宇[1,2] 彭石根 张可欣 王勇平 刘荣华 刘志强[1] 谢毓敏[1] GUAN Zhi-yu;PENG Shi-gen;ZHANG Ke-xin;WANG Yong-ping;LIU Rong-hua;LIU Zhi-qiang;XIE Yu-min(Jiangxi University of Chinese Medicine,Nanchang 330004;Jiangxi Youmei Pharmaceutical Co.,Ltd,Shangrao Jiangxi 334000)

机构地区：[1]江西中医药大学,南昌330004 [2]江西佑美制药有限公司,江西上饶334000

出　　处：《中南药学》2023年第8期2088-2094,共7页Central South Pharmacy

基　　金：江西省人事厅博士后科研项目(No.252591);江西省“三区”人才支持计划项目(2022年);江西省研究生创新专项资金项目(No.YC2022-s849);江西中医药大学中药学一流学科科研项目(No.JXSYLXK-ZHYAO049);江西中医药大学校级科技创新团队发展计划(No.CXTD-22004)。

摘　　要：目的基于指纹图谱和网络药理学方法,对山蜡梅叶颗粒质量标志物(Q-Marker)进行预测分析,并测定相关Q-Marker的含量。方法建立山蜡梅叶颗粒HPLC指纹图谱,对15批山蜡梅叶颗粒进行相似度评价和共有峰指认,并结合化学模式识别方法,筛选Q-Marker的候选成分;通过网络药理学筛选山蜡梅叶颗粒相关成分的靶点和通路,构建“成分-靶点-通路”网络图,预测山蜡梅叶颗粒的Q-Marker及核心靶点,并利用分子对接验证。最后,采用HPLC法对筛选出的Q-Marker进行含量测定研究。结果建立了相似度大于0.95的山蜡梅叶颗粒HPLC指纹图谱,共指认了8个共有峰,其中东莨菪苷(峰1)、东莨菪内酯(峰3)、芦丁(峰5)、山柰酚-3-O-芸香糖苷(峰8)、紫云英苷(峰9)、山柰素(峰12)、异嗪皮啶(峰4)、槲皮素(峰11)为Q-Marker候选成分。网络药理学分析表明芦丁、山柰酚-3-O-芸香糖苷、紫云英苷、山柰素、槲皮素是山蜡梅叶颗粒发挥退热消炎作用的有效成分,可作为山蜡梅叶颗粒的Q-Marker。分子对接表明芦丁、山柰酚-3-O-芸香糖苷、紫云英苷、山柰素、槲皮素与筛选出的5个核心靶点具有良好的结合能力,体现了山蜡梅叶颗粒Q-Marker较好的生物活性。含量测定方法学考察结果显示,各成分的线性关系良好(r≥0.9990),平均加样回收率在98.80%~101.82%,RSD值在1.1%~2.1%。结论建立的山蜡梅叶颗粒HPLC指纹图谱方法灵敏度高、结果准确、重复性好,结合网络药理学和分子对接技术筛选出Q-Marker并进行含量测定,可为山蜡梅叶颗粒的质量控制和药效相关机制的研究提供参考。Objective To predict and analyze the quality markers(Q-Marker)for Shanla Meiye granules based on fingerprints and network pharmacology,and to determine the content of related Q-Markers.Methods The HPLC fingerprints of Shanla Meiye granules were established.The similarity was evaluated and common peaks were identified for 15 batches of granules.The candidate components of Q-Markers were screened with chemical pattern recognition.Targets and pathways of related components were selected to build a“component-target-pathway”network predict the Q-Marker and core targets of Shanla Meiye granules,and verify by molecular docking.Finally,the content of Q-Marker was determined by HPLC.Results HPLC fingerprints of Shanla Meiye granules with similarity greater than 0.95 were established,and 8 common peaks were identified,including scopolin(peak 1),scopoletin(peak 3),rutin(peak 5),kaempferol-3-rutinoside(peak 8),astragalin(peak 9),isofraxidin(peak 12),quercetin(peak 4)and kaempferol(peak 11)as candidate components of Q-Markers.The network pharmacology analysis showed that rutin,kaempferol-3-rutinoside,astragalin,quercetin and kaempferol were 5 components to exert the medicinal effect,and could be used as Q-Markers.Molecular docking showed the 5 components and core targets also had good binding ability and biological activity.The content determination showed that the linear relationship between the components was good(r≥0.9990),the average recovery was 98.80%~101.82%,and the RSD was 1.1%~2.1%.Conclusion The established HPLC fingerprint method of Shanla Meiye granules has high sensitivity,accurate results,and good repeatability.Combined with network pharmacology and molecular docking,Q-Markers are screened and determined,providing a reference for its quality control and mechanism for drug efficacy.

关 键 词：山蜡梅叶颗粒 指纹图谱 质量标志物 清热消炎 网络药理学 分子对接 

分 类 号：R284[医药卫生—中药学]