ORIGINAL RESEARCH article
Front. Pharmacol.
Sec. Experimental Pharmacology and Drug Discovery
Volume 16 - 2025 | doi: 10.3389/fphar.2025.1571819
Metabolomics Combined with Molecular Docking and Dynamics Simulation to Investigate the Mechanism of Action of Fibraurea recisa Pierre in the Treatment of Chronic Urticaria
Provisionally accepted
- Yunnan Key Laboratory of Dai and Yi Medicines, Yunnan University of Chinese Medicine, kunming, Yunnan, China
Select one of your emails
You have multiple emails registered with Frontiers:
Notify me on publication
Please enter your email address:
If you already have an account, please login
You don't have a Frontiers account ? You can register here
Background: This study investigated the mechanism of action of Fibraurea recisa Pierre (FRP) in the treatment of chronic urticaria (CU) using a rat model and combinatorial analysis of network pharmacology, metabolomics, and molecular dynamics and dynamics simulation data, providing a rationale for its clinical use. Methods: Twenty-four Sprague-Dawley rats were categorized into control, model, high-dose FRP (40 mg/kg body weight), and low-dose FRP (20 mg/kg body weight) groups. The CU model was induced by ovalbumin. Ultra-high performance liquid chromatography-tandem mass spectrometry (UPLC/MS) was used to estimate the levels of various components in FRP. The rats in different groups were evaluated for scratching behavior, histopathological changes in the skin tissues based on hematoxylin/eosin staining, and the levels of inflammatory factors and indicators of mast cell degranulation. Metabolomics, network pharmacology, molecular docking and dynamics simulation, and western blotting were used to analyze the mechanism of action of FRP. Results: We identified 2,206 compounds in FRP based on UPLC/MS data analysis. Our data showed that the main active components in FRP were palmatine, jatrorrhizine, and coclaurine. FRP administration significantly reduced the scratching frequency, pathological characteristics of skin tissues, levels of inflammatory factors, and the degree of mast cell degranulation. Based on the combined analysis of metabolomics and network pharmacology data, phosphatidylinositol 3-kinase (PI3K)-protein kinase B (Akt) signaling pathway was identified as the key target of FRP. Molecular docking and molecular dynamics simulation demonstrated strong and stable binding of Akt with palmatine, jatrorrhizine, and coclaurine. Western blotting confirmed that FRP increased the levels of p-Akt and p-PI3K in skin tissue within the CU model. Conclusion: FRP significantly alleviated the symptoms and pathological changes of CU by modulating inflammation through upregulation of the PI3K-Akt signaling pathway.
Keywords: Network Pharmacology, Metabolomics, chronic urticaria, Fibraurea recisa, Inflammation, Immunity
Received: 20 Feb 2025; Accepted: 12 May 2025.
Copyright: © 2025 Xiao, Tao, Tan, Zhao, Yang, Zhang and Duan. This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) or licensor are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.
* Correspondence: Xiaohua Duan, Yunnan Key Laboratory of Dai and Yi Medicines, Yunnan University of Chinese Medicine, kunming, Yunnan, China
Disclaimer: All claims expressed in this article are solely those of the authors and do not necessarily represent those of their affiliated organizations, or those of the publisher, the editors and the reviewers. Any product that may be evaluated in this article or claim that may be made by its manufacturer is not guaranteed or endorsed by the publisher.