基于UHPLC-Q-Exactive Orbitrap MS和网络药理学探讨归脾丸抗焦虑作用机制

Mechanism of Guipi Pills in Treatment of Anxiety Disorder Based on UHPLC-Q-Exactive Orbitrap MS and Network Pharmacology

目的阐明归脾丸中的化学成分,并初步探究其抗焦虑作用机制。方法采用超高效液相色谱-四极杆-静电场轨道阱高分辨质谱(UHPLC-Q-Exactive Orbitrap MS)技术对归脾丸中化学成分进行准确定性,并结合网络药理学和分子对接分析归脾丸抗焦虑的重要成分、关键靶点及通路。结果鉴定出苯丙素类、黄酮及其苷类、萜类及其苷类、生物碱类、有机酸类、挥发油类、寡糖酯类、氨基酸类、其他类等9类共116种化合物,网络药理学和分子对接深入挖掘得到归脾丸抗焦虑的9个重要成分、10个核心靶点和15条焦虑症相关信号通路。结论预测归脾丸可能通过调节5-HT、GABA等神经递质的水平,HPA、HPG等内分泌系统以及降低炎症因子的表达发挥抗焦虑作用,充分体现了多成分、多靶点、多通路协同作用发挥抗焦虑作用的特点。

OBJECTIVE To clarify the chemical composition of Guipi pills and to explore its mechanism of action in the treatment of anxiety disorder.METHODS The UHPLC-Q-Exactive Orbitrap MS technology was used to accurately characterize the chemical components in Guipi pills,and the important components,key targets and pathways of Guipi pills in the treatment of anxiety disorder were analyzed by combining network pharmacology and molecular docking.RESULTS A total of 116 compounds belonging to 9 categories were identified,including phenylpropanoids,flavonoids and their glycosides,terpenoids and their glycosides,alkaloids,organic acids,volatile oils,oligosaccharide esters,amino acids and so on.Through in-depth exploration of network pharmacology and molecular docking,9 important components,10 core targets and 15 anxiety disorder-related signaling pathways of returning to Guipi pills in the treatment of anxiety disorder were obtained.CONCLUSION It is predicted that Guipi pills may play a role in the treatment of anxiety disorder by regulating the level of neurotransmitters such as 5-HT and GABA,and reducing the expression of inflammatory factors such as HPA and HPG,which fully embodies the characteristics of multi-component,multi-target and multi-pathway synergistic effect in the treatment of anxiety disorder.