Next Article in Journal
Harpagide Confers Protection Against Acute Lung Injury Through Multi-Omics Dissection of Immune–Microenvironmental Crosstalk and Convergent Therapeutic Mechanisms
Previous Article in Journal
Single-Cell Transcriptomics Reveals a Multi-Compartmental Cellular Cascade Underlying Elahere-Induced Ocular Toxicity in Rats
 
 
Font Type:
Arial Georgia Verdana
Font Size:
Aa Aa Aa
Line Spacing:
Column Width:
Background:
This is an early access version, the complete PDF, HTML, and XML versions will be available soon.
Article

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

1
School of Basic Medicine, Gansu University of Chinese Medicine, Lanzhou 730000, China
2
Key Laboratory of Dunhuang Medicine, Ministry of Education, Lanzhou 730000, China
3
Key Laboratory of Traditional Chinese Herbs and Prescription Innovation and Transformation of Gansu Province, Lanzhou 730000, China
4
College of Pharmacy, Jinan University, Guangzhou 510632, China
5
Clinical of Traditional Chinese Medicine, Gansu University of Chinese Medicine, Lanzhou 730000, China
*
Author to whom correspondence should be addressed.
These authors contributed equally to this work.
Pharmaceuticals 2025, 18(10), 1493; https://doi.org/10.3390/ph18101493 (registering DOI)
Submission received: 20 August 2025 / Revised: 22 September 2025 / Accepted: 30 September 2025 / Published: 4 October 2025
(This article belongs to the Section Pharmacology)

Abstract

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.
Keywords: Zhengan Xifeng decoction; hypertension; network pharmacology; molecular docking; molecular dynamics simulation; traditional Chinese medicine Zhengan Xifeng decoction; hypertension; network pharmacology; molecular docking; molecular dynamics simulation; traditional Chinese medicine

Share and Cite

MDPI and ACS Style

Wang, Y.; Li, Y.; Lin, Z.; Li, N.; Zhang, Q.; Liu, S.; Si, M.; Jin, H. Bioactive Constituents and Antihypertensive Mechanisms of Zhengan Xifeng Decoction: Insights from Plasma UPLC–MS, Network Pharmacology and Molecular Dynamics Simulations. Pharmaceuticals 2025, 18, 1493. https://doi.org/10.3390/ph18101493

AMA Style

Wang Y, Li Y, Lin Z, Li N, Zhang Q, Liu S, Si M, Jin H. Bioactive Constituents and Antihypertensive Mechanisms of Zhengan Xifeng Decoction: Insights from Plasma UPLC–MS, Network Pharmacology and Molecular Dynamics Simulations. Pharmaceuticals. 2025; 18(10):1493. https://doi.org/10.3390/ph18101493

Chicago/Turabian Style

Wang, Yu, Yiyi Li, Zhuoying Lin, Niping Li, Qiuju Zhang, Shuangfang Liu, Meilong Si, and Hua Jin. 2025. "Bioactive Constituents and Antihypertensive Mechanisms of Zhengan Xifeng Decoction: Insights from Plasma UPLC–MS, Network Pharmacology and Molecular Dynamics Simulations" Pharmaceuticals 18, no. 10: 1493. https://doi.org/10.3390/ph18101493

APA Style

Wang, Y., Li, Y., Lin, Z., Li, N., Zhang, Q., Liu, S., Si, M., & Jin, H. (2025). Bioactive Constituents and Antihypertensive Mechanisms of Zhengan Xifeng Decoction: Insights from Plasma UPLC–MS, Network Pharmacology and Molecular Dynamics Simulations. Pharmaceuticals, 18(10), 1493. https://doi.org/10.3390/ph18101493

Note that from the first issue of 2016, this journal uses article numbers instead of page numbers. See further details here.

Article Metrics

Back to TopTop