基于UPLC-MS/MS的茅莓根成分辨识及网络药理学分析  

Identification of roots of Rubus parvifolius L.by UPLC-MS/MS and network pharmacology analysis

作　　者：贾小舟 林晗 何嘉莹 钟春琳 梁永新 潘礼业 陈向东 Jia Xiaozhou;Lin Han;He Jiaying;Zhong Chunlin;Liang Yongxin;Pan Liye;Chen Xiangdong(Guangdong Yifang Pharmaceutical Co.,Ltd.,Guangdong Provincial Key Laboratory of Traditional Chinese Medicine Formula,Foshan 528241,China)

机构地区：[1]广东一方制药有限公司,广东省中药配方颗粒企业重点实验室,佛山528241

出　　处：《国际中医中药杂志》2025年第1期75-81,共7页International Journal of Traditional Chinese Medicine

基　　金：国家工信部2022年产业技术基础公共服务平台项目-中药全产业链质量技术服务平台(2022-230-221);2022年佛山市南海区重点领域科技攻关专项(2022年)。

摘　　要：目的基于超高效液相色谱-串联质谱(UPLC-MS/MS)技术分析茅莓根成分,并结合网络药理学方法探讨其治疗感冒高热、咽喉肿痛、炎症相关疾病的作用机制。方法根据质谱信息结合对照品、文献和数据库对茅莓根化学成分进行指认。采用网络药理学法分析其化学成分对应靶点及相关通路,绘制“活性成分-靶点-通路”网络。通过PyMOL 2.5.7软件对活性成分与核心靶点进行分子对接。结果经UPLC-MS/MS鉴定出20个化学成分,通过网络药理学获得茅莓根治疗感冒高热、咽喉肿痛、炎症的23个核心靶点,15个潜在活性成分,分别为己内酰胺、(E)-3-吲哚丙烯酸、隐绿原酸、原花青素C2、原花青素B3、表儿茶素、3-O-阿魏酰奎宁酸、辛二酸、鞣花酸、壬二酸、2α,3β,19α,23-四羟基乌苏-12-烯-28-羧酸、己二酸二(2-乙基己)酯、金色酰胺醇酯、邻苯二甲酸二异壬酯、野鸦椿酸。分子对接结果显示,5个经对照品比对的成分均能较好地与疾病靶点结合。结论茅莓根中的己内酰胺、(E)-3-吲哚丙烯酸等15个活性成分可能通过作用于AKT1、TNF等靶点,发挥对感冒高热、咽喉肿痛、炎症的治疗作用,为后续茅莓根的临床应用提供了一定参考。Objective The components of Rubus parvifolius L.were analyzed based on UPLC-MS/MS technology and combined with network pharmacology analysis to explore the mechanism of action of Rubi Parvifolii Radix in treating inflammation,cough,fever,influenza and sore throat.Method The chemical constituents of Rubi Parvifolii Radix were identified according to the information of mass spectrometry.The network pharmacology was used to analyze the corresponding targets and related pathways of its chemical components,and the"component-target-pathway"interaction diagram was drawn.PyMOL 2.5.7 software wasused to perform molecular docking between active components and key targets.Results Twenty chemical components were identified by UPLC-MS/MS,and 15 components were screened out by network pharmacology,which can be used as quality markers of Rubi Parvifolii Radix,namely Azelaic acid,Procyanidol B3,Caprolactam,Bis(2-ethylhexyl)adipate,Cryptochlorogenic acid,3-O-Feruloylquinic,Ellagic acid,Aurantiamide acetate,2α,3β,19α,23-Tetrahydroxyurs-12-en-28-oic acid,L-Epicatechin,(E)-3-Indoleacrylic acid,Euscaphic acid,Suberic acid,Diisononyl phthalate and Prodelphinidin T4.Molecular docking showed that 5 compounds compared with the reference substance could bind to the target proteins of disease well.Conclusions The 15 active ingredients in Rubi Parvifolii Radix,including Caprolactam and(E)-3-Indoleacrylic acid,may play a therapeutic role in treating colds,high fever,sore throat,and inflammation by acting on targets such as AKT1 and TNF.This provides a certain reference for the clinical application of Rubi Parvifolii Radix.

关 键 词：中药化学成分 茅莓根 UPLC-MS/MS 网络药理学 作用机制 

分 类 号：R284.1[医药卫生—中药学] R285[医药卫生—中医学]