文献类型：期刊文献

英文题名：Bioactive Constituents and Antihypertensive Mechanisms of Zhengan Xifeng Decoction: Insights from Plasma UPLC-MS, Network Pharmacology and Molecular Dynamics Simulations

作者：Wang, Yu[1,2,3];Li, Yiyi[4];Lin, Zhuoying[4];Li, Niping[4];Zhang, Qiuju[1,2,3];Liu, Shuangfang[2,3,5];Si, Meilong[2,3,5];Jin, Hua[2,3,5]

第一作者：Wang, Yu;王昱;王宇

通信作者：Jin, H[1];Jin, H[2];Jin, H[3]

机构：[1]Gansu Univ Chinese Med, Sch Basic Med, Lanzhou 730000, Peoples R China;[2]Minist Educ, Key Lab Dunhuang Med, Lanzhou 730000, Peoples R China;[3]Key Lab Tradit Chinese Herbs & Prescript Innovat &, Lanzhou 730000, Peoples R China;[4]Jinan Univ, Coll Pharm, Guangzhou 510632, Peoples R China;[5]Gansu Univ Chinese Med, Clin Tradit Chinese Med, Lanzhou 730000, Peoples R China

第一机构：甘肃中医药大学

通信机构：[1]corresponding author), Minist Educ, Key Lab Dunhuang Med, Lanzhou 730000, Peoples R China;[2]corresponding author), Key Lab Tradit Chinese Herbs & Prescript Innovat &, Lanzhou 730000, Peoples R China;[3]corresponding author), Gansu Univ Chinese Med, Clin Tradit Chinese Med, Lanzhou 730000, Peoples R China.|[10735]甘肃中医药大学;

年份：2025

卷号：18

期号：10

外文期刊名：PHARMACEUTICALS

收录：;WOS:【SCI-EXPANDED(收录号:WOS:001601555600001)】；

基金：This research was supported by the National Natural Science Foundation of China (Grant Nos. 82160886 and 82204236), the Natural Science Foundation of Gansu Province (Grant Nos. 20JR10RA315 and 23JRRA1717), the Science and Technology Plan Project in Gansu Province (Grant No. 23JRRA1524), the Key Laboratory of Dunhuang Medicine and Transformation, Ministry of Education (Grant No. DHYX23-05), the Innovation Fund Project for Colleges and Universities of Gansu Province (Grant No. 2024A-095), and Key Laboratory of Traditional Chinese Herbs and Prescription Innovation and Transformation of Gansu Province (Grant No. FYWJ-24-09).

语种：英文

外文关键词：Zhengan Xifeng decoction; hypertension; network pharmacology; molecular docking; molecular dynamics simulation; traditional Chinese medicine

摘要：Background/Objectives: Hypertension is a global health challenge. Zhengan Xifeng Decoction (ZXD), a classical traditional Chinese medicine, has shown clinical efficacy against hypertension. This study aimed to identify the bioactive constituents of ZXD and elucidate its antihypertensive mechanisms by integrating plasma UPLC-MS (ultra-performance liquid chromatography-mass spectrometry) analysis, network pharmacology, and molecular dynamics (MD) simulations. Methods: ZXD constituents and plasma-absorbed compounds were characterized by UPLC-MS. Putative targets (TCMSP, SwissTargetPrediction) were cross-referenced with hypertension targets (GeneCards, OMIM) and analyzed in a STRING protein-protein interaction network (Cytoscape) to define hub targets, followed by GO/KEGG enrichment. Selected protein-ligand complexes underwent docking, Prime MM-GBSA calculation, and MD validation. Results: A total of 72 absorbed components were identified, including 14 prototype compounds and 58 metabolites. Network pharmacology identified ten key bioactive compounds (e.g., liquiritigenin, isoliquiritigenin, and caffeic acid), 149 hypertension-related targets, and ten core targets such as SRC, PIK3CA, PIK3CB, EGFR, and IGF1R. Functional enrichment implicated cardiovascular, metabolic, and stress-response pathways in the antihypertensive effects of ZXD. Molecular docking demonstrated strong interactions between key compounds, including liquiritigenin, caffeic acid, and isoliquiritigenin, and core targets, supported by the MM-GBSA binding free energy estimation. Subsequent MD simulations confirmed the docking poses and validated the stability of the protein-ligand complexes over time. Conclusions: These findings provide mechanistic insights into the multi-component, multi-target, and multi-pathway therapeutic effects of ZXD, offering a scientific basis for its clinical use and potential guidance for future drug development in hypertension management.