UPLC-Q-TOF-MS^(E)结合分子对接探究银杏叶提取物苦味的味-效关系  

Research on bitter taste and efficacy of Ginkgo biloba extract based on UPLC-Q-TOF-MS^(E) integrated with molecular docking

作　　者：葛改变 吴心悦 王优杰[1,2] 胡佳亮 汤波[2,3] 吴飞 GE Gai-bian;WU Xin-yue;WANG You-jie;HU Jia-liang;TANG Bo;WU Fei(Innovative Research Institute of Traditional Chinese Medicine,Shanghai University of Traditional Chinese Medicine,Shanghai 201203,China;Engineering Research Center of Modern Preparation Technology of Traditional Chinese Medicine,Ministry of Education,Shanghai 201203,China;Department of Pharmacy,Guangming Hospital of Traditional Chinese Medicine,Pudong New District,Shanghai,Shanghai 201399,China)

机构地区：[1]上海中医药大学创新中药研究院,上海201203 [2]中药现代制剂技术教育部工程研究中心,上海201203 [3]上海市浦东新区光明中医医院药学部,上海201399

出　　处：《中国中药杂志》2024年第14期3784-3795,共12页China Journal of Chinese Materia Medica

基　　金：上海市浦东新区卫健委优秀青年医学人才培养计划项目(PWRq2021-36)。

摘　　要：基于高效液相色谱-四极杆飞行时间串联质谱法(UPLC-Q-TOF-MS^(E))和分子对接表征银杏叶提取物(GBE)的苦味呈味物质,并探究其与苦味功效的关系。首先采用UPLC-Q-TOF-MS^(E)对GBE成分进行定性分析,鉴定出61个化学成分,将这些化学成分与苦味受体进行分子对接,筛选出26个呈苦物质,主要为黄酮类成分;采用感官和电子舌苦味评价技术验证GBE总黄酮是主要的呈苦物质,与分子对接结果一致;最后以呈苦物质为研究对象,进行网络药理学预测与分析,并探究了呈苦物质作用靶点与苦味功效的关系,结果表明呈苦物质作用的关键靶点为CYP2B6、ALOX15和PTGS2等,并且呈苦物质可能通过作用于相关疾病靶点而发挥苦味功效,即GBE呈苦物质是苦味功效的物质基础。综上,该研究表明分子对接技术对中药呈苦物质的筛选具有指导作用,GBE的呈苦物质具有苦味功效,为今后中药的“味-效”关系研究提供思路与参考。Based on high performance liquid chromatography-quadrupole time-of-flight tandem mass spectrometry(UPLC-Q-TOF-MS^(E))and molecular docking technique,bitter compounds of Ginkgo biloba extract(GBE)were characterized,and their relationship with bitter efficacy was investigated.Firstly,UPLC-Q-TOF-MS^(E) was used for qualitative analysis of GBE components,and 60 chemical components were identified.These chemical components were molecular-docked with bitter receptors,and 26 bitter substances were selected,mainly flavonoids.Secondly,sensory and electronic tongue bitterness evaluation techniques were used to verify that total flavones of GBE were the main bitter substances,which was consistent with the molecular docking results.Finally,network pharmacology was used to predict and analyze bitter substances.The relationship between the target of bitter substance and bitter effect was explored.The key targets of bitter substances are CYP2B6,ALOX15,and PTGS2,etc.,and bitter substances may exert a bitter efficacy by ac-ting on related disease targets,indicating that bitter substances of GBE are the material basis of the bitter effect.In summary,the study indicated that the molecular docking technique had a guiding effect on the screening of bitter substances in traditianal Chinese medicine(TCM),and bitter substances of GBE had a bitter efficacy.It provides ideas and references for the study of the"taste-efficacy relationship"of TCM in the future.

关 键 词：银杏叶提取物 UPLC-Q-TOF-MS^(E) 网络药理学 分子对接 苦味评价 呈苦物质 “味-效”关系 

分 类 号：R285[医药卫生—中药学]