世界中医药2025，Vol.20Issue(2)：198-210,13.DOI:10.3969/j.issn.1673-7202.2025.02.003
基于超高效液相色谱-串联质谱技术结合网络药理学研究四土汤的抗炎机制
Anti-inflammatory Mechanism of Situ Decoction Based on UPLC-Q-TOF-MS Combined with Network Pharmacology
摘要
Abstract
Objective:To investigate the anti-inflammatory active components and mechanisms of Situ Decoction.Methods:Ultra-performance liquid chromatography coupled with quadrupole time-of-flight mass spectrometry(UPLC-Q-TOF-MS)was used to de-tect the chemical components of Situ Decoction.Network pharmacology was employed to screen active components and core targets,predicting the anti-inflammatory mechanisms of Situ Decoction.Molecular docking technology was used to verify the binding activity between active components and core targets.The Gene Expression Omnibus(GEO)database was utilized to generate receiver oper-ating characteristic(ROC)curves to assess the correlation between core targets and inflammatory diseases.Furthermore,a carrag-eenan-induced rat inflammation model was established for experimental validation.Results:A total of 85 chemical components were identified via UPLC-Q-TOF-MS,mainly including flavonoids,anthraquinones,and phenolic acids.Network pharmacology analysis indicated that Situ Decoction exerted anti-inflammatory effects through active components such as quercetin,luteolin,emodin,and astilbin,targeting inflammatory factors such as tumor necrosis factor-α(TNF-α),interleukin-1β(IL-1 β),interleukin-6(IL-6),and interleukin-10(IL-10).These interactions regulated signaling pathways including phosphatidylinositol 3-kinase/protein kinase B(PI3K-AKT),TNF-α,and Toll-like receptor pathways.Molecular docking results showed that the binding energies of 13 active components with 10 core targets were all below-5 kcal/mol.GEO data mining revealed that core targets had high ROC values in three inflammatory disease datasets.In animal experiments,compared with the model group,Situ Decoction significantly reduced paw swelling in rats(P＜0.05),alleviated histopathological damage in subcutaneous plantar tissue,and significantly decreased my-eloperoxidase(MPO)and nitric oxide(NO)levels in swollen foot tissues(P＜0.01).Additionally,serum levels of TNF-α,IL-1 β,and IL-6 were significantly reduced(P＜0.05),while IL-10 levels were significantly increased(P＜0.05).Conclusion:This study preliminarily verified the anti-inflammatory pharmacological activity of Situ Decoction and elucidated its possible molecular mecha-nisms.The findings provide an experimental basis for further comprehensive elucidation of the pharmacodynamic material basis and drug development of Situ Decoction.关键词
四土汤/抗炎/超高效液相色谱-串联质谱/药效物质基础/网络药理学/分子对接/基因表达综合数据库数据挖掘/大鼠足肿胀模型Key words
Situ Decoction/Anti-inflammatory/UPLC-Q-TOF-MS/Pharmacodynamic material basis/Network pharmacology/Molec-ular docking/GEO data mining/Rat paw swelling model分类
医药卫生引用本文复制引用
郭奥奥,周贤,何丽姗,田代志,李娟,胡俊杰,陈新,刘松林..基于超高效液相色谱-串联质谱技术结合网络药理学研究四土汤的抗炎机制[J].世界中医药,2025,20(2):198-210,13.基金项目
国家自然科学基金项目(82004253) （82004253）
湖北省中医药重点学科建设项目(鄂中医通[2023]2号) （鄂中医通[2023]2号）
湖北省自然科学基金项目(2023AFD146) （2023AFD146）
