基于化学模式识别和网络药理学预测枳实潜在质量标志物  

Prediction of potential quality markers of Aurantii fructus immaturus based on chemical pattern recognition and network pharmacology

作　　者：李灿 曾娟[1,2] 龙雨青 曾梅 周新茹 杨敏 周伊昀 周日宝 刘湘丹[1,2,4] LI Ca;ZENG Juan;LONG Yu-qing;ZENG Mei;ZHOU Xin-ru;YANG Min;ZHOU Yi-yun;ZHOU Ri-bao;LIU Xiang-dan(School of Pharmacy,Hunan University of Traditional Chinese Medicine,Changsha 410208,China;Key Laboratory of Germplasm Resources and Standardized Planting of Bulk Authentic Medicinal Materials,Hunan University of Traditional Chinese Medicine,Changsha 410208,China;Hunan Huaxia Xiangzhong Co.,Ltd.,Anren 423600,China;Hunan Provincial Key Laboratory of Traditional Chinese Medicine Modernization Research in Colleges and Universities,Hunan University of Traditional Chinese Medicine,Changsha 410208,China)

机构地区：[1]湖南中医药大学药学院,长沙410208 [2]湖南中医药大学湘产大宗道地药材种质资源及规范化种植重点研究室,长沙410208 [3]湖南华夏湘众有限公司,安仁423600 [4]湖南中医药大学湖南省普通高等学校中药现代化研究重点实验室,长沙410208

出　　处：《中国新药杂志》2023年第12期1243-1252,共10页Chinese Journal of New Drugs

基　　金：国家现代农业产业技术体系资助项目(CARS-21);湖南省现代农业产业技术体系项目;湖南省科技厅中央引导地方项目(2020ZYQ045);湖南省教育厅重点研究项目(20A383);刘良院士工作站指导项目(21YS005);农业农村部农产品加工重点实验室农业农村部农产品质量安全收贮运管控重点实验室开放课题(S2020KFKT-17);2020年湖南省一流专业建设点:中药资源与开发;湖南中医药大学中药学一流学科项目(校行科字【2018】3号)。

摘　　要：目的:本文基于HPLC指纹图谱、化学模式识别、质量标志物“五原则”和网络药理学,分析预测枳实药材潜在质量标志物(Q-Marker)。方法:运用高效液相色谱法建立枳实指纹图谱;利用OPLS-DA筛选共有峰组间主要差异成分;利用网络药理学方法构建差异成分“活性成分-靶点-通路”网络,进一步佐证其作为枳实药材潜在Q-Marker的合理性。结果:建立了22批枳实药材指纹图谱,确认了36个共有峰;经OPLS-DA分析,筛选出柚皮苷和新橙皮苷2个差异成分;通过网络药理学佐证了柚皮苷和新橙皮苷可作为枳实药材潜在Q-Marker。结论:建立的HPLC指纹图谱方法稳定可行,筛选的柚皮苷和新橙皮苷2个差异成分可作为枳实潜在Q-Marker,为枳实药材质量控制和药效机制研究提供了参考。Objective:To analyse and predict the potential quality markers of Aurantii fructus immaturus which based on HPLC fingerprint,chemical pattern recognition,the“Five Principles”of quality markers and network pharmacology.Methods:The fingerprint of Aurantii fructus immaturus was established by HPLC;OPLS-DA was used to screen the main difference components among the common peak groups;the“active ingredient-target-pathway”network of differential components was constructed by network pharmacology method to further support its rationality as potential quality makers(Q-Marker)of Aurantii fructus immaturus.Results:The fingerprints of 22 batches of Aurantii fructus immaturus were established,and 36 common peaks were identified.Two different components of naringin and neohesperidin were screened by OPLS-DA analysis.Network pharmacology confirmed that naringin and neohesperidin can be used as potential Q-Markers of Aurantii fructus immaturus.Conclusion:The established HPLC fingerprint method is stable and feasible,and the two differential components of naringin and neohesperidin screened can be used as potential Q-Markers of Aurantii fructus immaturus,which provided reference for the quality control and pharmacological mechanism research of Aurantii fructus immaturus.

关 键 词：枳实 质量标志物 指纹图谱 OPLS-DA 网络药理学 柚皮苷 新橙皮苷 

分 类 号：R917[医药卫生—药物分析学]