中南民族大学学报（自然科学版）2026，Vol.45Issue(6)：763-774,12.DOI:10.20056/j.cnki.ZNMDZK.20260605
基于UPLC-MS/MS和网络药理学探讨温阳通脉颗粒治疗动脉粥样硬化的物质基础和机制
Material basis and mechanism of Wenyang Tongmai Granules in the treatment of atherosclerosis based on UPLC-MS/MS and network pharmacology
摘要
Abstract
Ultra-high performance liquid chromatography-tandem mass spectrometry(UPLC-MS/MS)was employed to analyze the chemical composition of Wenyang Tongmai Granules(WTG).Key active components—quercetin,ferulic acid,epimedin B,cinnamic acid,and jatrorrhizine—were identified.A total of 203 potential targets associated with atherosclerosis were predicted.PPI network,GO,and KEGG enrichment analyses revealed that WTG likely exerted its effects by participating in biological processes such as hypoxia response and inflammatory response,as well as through pathways including the AGE-RAGE signaling pathway and fluid shear stress-related atherosclerosis pathway.Molecular docking of key active components with atherosclerosis-related disease targets demonstrated strong binding affinity between these components and inflammatory factors such as TNF-α,IL-6 and PTGS2,as well as apoptosis-related protein CASP3.Molecular dynamics simulation results indicated that small molecules—quercetin,cinnamic acid,and jatrorrhizine—exhibited favorable binding interactions with target proteins TNF-α,PTGS2,and CASP3.Cellular experiments showed that WTG could enhance the survival rate and SOD activity of vascular endothelial cells injured by high glucose,while reducing LDH release and mRNA expression of ICAM-1 and MCP-1.These findings collectively suggest that WTG exerts its anti-atherosclerotic effects through a multi-component,multi-target,and multi-pathway regulatory mechanism.关键词
超高效液相色谱-串联质谱/网络药理学/温阳通脉颗粒/动脉粥样硬化/分子动力学模拟Key words
UPLC-MS/MS/network pharmacology/Wenyang Tongmai Granules/atherosclerosis/molecular dynamics simulation分类
资源环境引用本文复制引用
张荔,李娟,路立枝,张育葵,何永华,侯立静..基于UPLC-MS/MS和网络药理学探讨温阳通脉颗粒治疗动脉粥样硬化的物质基础和机制[J].中南民族大学学报（自然科学版）,2026,45(6):763-774,12.基金项目
山东省中医药科技资助项目(M-2022172) （M-2022172）
湖北省自然科学基金创新发展联合基金资助项目(2025AFD606) （2025AFD606）
襄阳市医疗卫生领域重点资助项目(2022YL42A) （2022YL42A）
山东省科技厅科技攻关资助项目(2011GSF11848) （2011GSF11848）
