利用指纹图谱和网络药理学预测牵牛子抗炎Q-marker  

Prediction of the anti-inflammatory Q-marker of Pharbitidis Semen based on fingerprint and network pharmacology

作　　者：李娟 彭洪兵 向玉林 刘雪年 孙媛 詹志来 LI Juan;PENG Hongbing;XIANG Yulin;LIU Xuenian;SUN Yuan;ZHAN Zhilai(School of Pharmacy,Hubei University of Traditional Chinese Medicine,Wuhan 430065,China;Chinese Medicine Resource Center of China Academy of Chinese Medical Sciences/State Key Laboratory of Daodi Medicinal Materials Training Base,Beijing 100007,China)

机构地区：[1]湖北中医药大学药学院,武汉430065 [2]中国中医科学院中药资源中心/道地药材国家重点实验室培育基地,北京100007

出　　处：《中南民族大学学报（自然科学版）》2024年第1期45-52,共8页Journal of South-Central University for Nationalities：Natural Science Edition

基　　金：中央本级重大增减支项目(2060302-1906-06)。

摘　　要：通过UPLC建立了牵牛子的指纹图谱,并测定了主要抗炎成分的含量.通过网络药理学方法,构建了“成分-靶点-通路”网络,分子对接验证了Q-marker的生物活性,并通过RAW264.7细胞实验验证了抗炎活性.建立了16批牵牛子的指纹图谱,指认出7个共有色谱峰:绿原酸、新绿原酸、咖啡酸、异槲皮苷和异绿原酸A、B、C;经网络药理学分析,筛选出7个成分的32个核心靶点和6条关键通路;分子对接配体与受体有较强结合能力;一氧化氮(NO)抑制率结果阐明了牵牛子提取物以及7个成分均有抗炎活性.结果表明:绿原酸、新绿原酸、咖啡酸、异槲皮苷和异绿原酸A、B、C可作为牵牛子的潜在抗炎Q-marker,为牵牛子的质量控制以及合理应用提供依据.The fingerprint of Pharbitidis Semen was established by UPLC,and the main anti-inflammatory components were determined.Then,the network of“component-target-pathway”was constructed through the network pharmacology method,and molecular docking verifies the biological activity of Q-marker,and through the RAW264.7 cell experiment to verify the anti-inflammatory activity.16 batches of Pharbitidis Semen fingerprints were established,and 7 chromatographic peaks were identified,which were neochlorogenic acid,chlorogenic acid,caffeic acid,isoquercitrin,and isochlorogenic acid A,B&C.According to network pharmacology analysis,32 core targets and 6 key pathways of 7 chemical components were screened.Molecular docking ligands have strong binding ability to receptors.The results of NO inhibition rate clarified that the extract of Pharbitidis Semen and the 7 components have anti-inflammatory activity.Conclusion:Chlorogenic acid,neochlorogenic acid,caffeic acid,isoquercitrin,and isochlorogenic acid A,B&C are potential anti-inflammatory Q-markers of Pharbitidis Semen,which can provide the theoretical basis for its quality control and rational application.

关 键 词：牵牛子 Q-marker 指纹图谱 绿原酸 咖啡酸 抗炎 

分 类 号：R927.2[医药卫生—药学]