基于UPLC-Q-TOF/MS、网络药理学和分子对接模拟探讨黄连解毒汤治疗痛风性关节炎的药效物质及作用机制
王文婷 , 冯锦辉 , 杨珂 , 李莎 , 王斌 , 刘继平 , 卫昊 , 史永恒 , 王川 , 王国全
重庆医科大学学报 ›› 2025, Vol. 50 ›› Issue (07) : 860 -869.
基于UPLC-Q-TOF/MS、网络药理学和分子对接模拟探讨黄连解毒汤治疗痛风性关节炎的药效物质及作用机制
Pharmacodynamic substances and mechanism of action of Huanglian Jiedu Decoction in the treatment of gouty arthritis:a study based on UPLC-Q-TOF/MS,network pharmacology,and molecular docking simulation
Objective To identify the main components of Huanglian Jiedu Decoction(HLJDD) using ultra-high-performance liquid chromatography-quadrupole-time of flight-mass spectrometry(UPLC-Q-TOF-MS),and to explore the potential mechanism of action of HLJDD in the treatment of gouty arthritis(GA) using network pharmacology and molecular docking methods. Methods We identified the chemical components of HLJDD by combining UPLC-Q-TOF-MS data acquired in both positive and negative ion modes with reference standards,relevant literature,and database searches. We analyzed the potential therapeutic mechanism of HLJDD for GA by using network pharmacology to determine the intersection targets between the active ingredients of HLJDD and GA for further enrichment analysis and visual network mapping. The binding affinity of the active ingredients with the intersection targets was validated through molecular docking. Results A total of 47 components were identified by UPLC-Q-TOF-MS; 54 key components of HLJDD for GA treatment and 37 intersection targets were determined by network pharmacology; and the top 10 key targets by Degree value were obtained by protein-protein interaction analysis. The Gene Ontology functional enrichment analysis revealed 20 biological processes,7 cellular components,and 8 molecular functions. The Kyoto Encyclopedia of Genes and Genomes pathway enrichment analysis demonstrated 96 GA-related intervention pathways,in which inflammatory signaling pathways such as interleukin-17(IL-17) and tumor necrosis factor(TNF) were involved. Molecular docking verified that the key components of HLJDD had high binding affinity with the core targets. Conclusion The identified key components in HLJDD,such as phellodendrine,coptisine,wogonin,and β-sitosterol,may alleviate GA by regulating multiple core targets in the IL-17 and TNF pathways,such as PTSG2,which provides a theoretical basis for future investigation into the mechanism of action of HLJDD.
黄连解毒汤 / 化学成分 / 超高效液相色谱-四极杆-飞行时间串联质谱 / 网络药理学 / 分子对接
Huanglian Jiedu Decoction / chemical component / ultra-high-performance liquid chromatography-quadrupole-time of flight-mass spectrometry / network pharmacology / molecular docking
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