摘要
目的:基于指纹图谱和网络药理学方法分析预测道地药材江枳壳中潜在的质量标志物(Q-Marker)。方法:对18批江枳壳药材分别建立超高效液相色谱(UPLC)、气相色谱-质谱(GC-MS)指纹图谱,并结合化学计量学方法,筛选出Q-Marker候选成分。运用网络药理学构建“核心成分-靶点-通路”网络,预测江枳壳Q-Marker及核心靶点,再用分子对接方法验证江枳壳Q-Marker生物活性。结果:18批江枳壳药材运用UPLC、GC-MS指纹图谱结合化学计量学分析,共筛选出9个Q-Marker候选成分,通过网络药理学分析,预测川陈皮素、新橙皮苷、橙皮内酯、柚皮苷、D-柠檬烯为江枳壳Q-Marker,作用于核心靶点转化蛋白p21/H-Ras-1(HRAS)、肿瘤蛋白抗原p53(TP53)、丝裂原活化蛋白激酶8(MAPK8)、转录因子AP-1(JUN)、糖原合成酶激酶-3β(GSK3B)、肿瘤坏死因子(TNF)、细胞周期蛋白依赖性激酶抑因子1A(CDKN1A)、环磷酸腺苷(cAMP)依赖性蛋白激酶催化亚基α(PRKACA)、胱天蛋白酶-9(Caspase-9)、环腺苷酸反应元件结合蛋白1(CREB1),发挥胃肠动力、抗抑郁、抗炎、抗肿瘤等作用;分子对接表明川陈皮素、新橙皮苷、橙皮内酯、柚皮苷、D-柠檬烯与筛选出的10个核心靶点有较好的结合能力,体现了江枳壳Q-Marker较好的生物活性。结论:从挥发性和非挥发性成分两方面着手全面预测江枳壳Q-Marker,为江枳壳药材质量的控制和进一步研究其药效相关机制提供参考。
Objective:To analyze and predict the potential quality markers(Q-Marker)in the Genuine medicinal materials Jiangxi Aurantii Fructus based on fingerprints and network pharmacology.Method:Ultrahigh performance liquid chromatography(UPLC)and gas chromatography-mass spectrometry(GC-MS)fingerprints were established for 18 batches of Jiangxi Aurantii Fructus,combined with chemometric methods to screen out candidate Q-Marker components.Use network pharmacology to construct a"core component-targetpathway"network to predict the Q-Marker and core targets of Jiangxi Aurantii Fructus,and then verify the biological activity of Jiangxi Aurantii Fructus Q-Marker by molecular docking method.Result:The 18 batches of Jiangxi Aurantii Fructus use UPLC,GC-MS fingerprints combined with chemometric analysis,a total of 9 Q-Marker candidate components were screened out.Through network pharmacological analysis,it is predicted that nobiletin,neohesperidin,meranzin,naringin and D-limonene are the Q-Marker of Jiangxi Aurantii Fructus,acting on the core targets transforming protein p21/H-Ras-1(HRAS),cellular tumor antigen p53(TP53),mitogen-activated protein kinase 8(MAPK8),transcription factor AP-1(JUN),glycogen synthase kinase-3 beta(GSK3B),tumor necrosis factor(TNF),cyclin-dependent kinase inhibitor 1(CDKN1A),cAMP-dependent protein kinase catalytic subunit alpha(PRKACA),cysteine aspartate-specific protease-9(Caspase-9),cyclic AMP-responsive element-binding protein 1(CREB1),exerting gastrointestinal motility and antidepressant,anti-inflammatory,anti-tumor,etc.;molecular docking shows that nobiletin,neohesperidin,meranzin,naringin and D-limonene and the selected 10 core targets have good binding ability,reflecting the better biological activity of the Q-Marker of Jiangxi Aurantii Fructus.Conclusion:The Q-Marker of Jiangxi Aurantii Fructus can be comprehensively predicted from the two aspects of volatile and non-volatile components,providing a reference for the quality control of Jiangxi Aurantii Fructus and the further study of its pharmacod
作者
王慧
梁燕青
于兴泰
刘璐
曾金祥
刘红宁
张寿文
WANG Hui;LIANG Yanqing;YU Xingtai;LIU Lu;ZENG Jinxiang;LIU Hongning;ZHANG Shouwen(Jiangxi University of Chinese Medicine,Research Center for Traditional Chinese Medicine Resources and Ethnic Minority Medicine,Nanchang 330004,China)
出处
《中国实验方剂学杂志》
CAS
CSCD
北大核心
2022年第13期198-208,共11页
Chinese Journal of Experimental Traditional Medical Formulae
基金
国家重点研发计划项目(2017YFC1700903)
江西省现代农业产业技术体系建设专项(JXARS-11)。
