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
10.13406/j.cnki.cyxb.003855
- VernacularTitle: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
- Author:
Wenting WANG
1
;
Jinhui FENG
;
Ke YANG
;
Sha LI
;
Bin WANG
;
Jiping LIU
;
Hao WEI
;
Yongheng SHI
;
Chuan WANG
;
Guoquan WANG
Author Information
1. 陕西中医药大学药学院药理教研室,咸阳 712046
- Keywords:
Huanglian Jiedu Decoction;
chemical component;
ultra-high-performance liquid chromatography-quadrupole-time of flight-mass spectrometry;
network pharmacology;
molecular docking
- From:
Journal of Chongqing Medical University
2025;50(7):860-869
- CountryChina
- Language:Chinese
-
Abstract:
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 identi-fied 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 enrich-ment 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 net-work pharmacology;and the top 10 key targets by Degree value were obtained by protein-protein interaction analysis.The Gene On-tology functional enrichment analysis revealed 20 biological pro-cesses,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 tu-mor 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 ba-sis for future investigation into the mechanism of action of HLJDD.
