ORIGINAL RESEARCH article
Front. Chem.
Sec. Medicinal and Pharmaceutical Chemistry
Volume 13 - 2025 | doi: 10.3389/fchem.2025.1617676
This article is part of the Research TopicMedicinal and edible TCMs: Extraction and Isolation, Structural Elucidation, Pharmacological Evaluation, Structural Modification, and Quality ControlView all 8 articles
Integrative UHPLC-HRMS and Computational Biology Reveal Ferroptosis and Anoikis Targeting by Wenpitongluo Decoction in Cardiorenal Syndrome
Provisionally accepted
- Guang’anmen Hospital, China Academy of Chinese Medical Sciences, Beijing, China
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Background: The Wenpitongluo Decoction (WPTLD) was a classical herbal formula composed of medicinal herbs with both edible and therapeutic properties. It demonstrated clinical efficacy in treating Cardiorenal Syndrome (CRS), though its mechanism of action remained unclear. Although inflammatory and oxidative stress pathways in CRS have been intensively studied, the roles of ferroptosis and anoikis, which may be activated by these pathways, have received little attention.Methods: First, the active components of WPTLD were obtained through the TCMSP and Herb databases, and then identified using UHPLC-HRMS. Subsequently, target prediction of the identified components was carried out via the SwissTargetPrediction platform. While CRS-related targets were retrieved from GEO, GeneCards, and PharmGKB. A gene library of ferroptosis- and anoikis-associated targets was established. Tissue-specific mRNA expression profiles were analyzed via BioGPS. Subsequently, protein-protein interaction (PPI) networks were constructed to identify core targets, followed by Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment analyses using Metascape. Finally, molecular docking assessed binding affinities between active components and core targets, with top-ranked complexes undergoing molecular dynamics (MD) simulations.Results: Fifteen bioactive components and 39 component-disease interaction targets were identified, predominantly localized in kidney, thymus, lung, adipocytes, adrenal gland, and heart tissues. Topological analysis of PPI networks revealed eight core targets, including ferroptosis-/anoikis-associated SIRT1, PTGS2, and PRKCA. KEGG analysis highlighted critical pathways such as AMPK and PI3K-Akt signaling. Notably, molecular docking and MD simulations demonstrated stable binding between active compounds and core targets.
Keywords: cardiorenal syndrome, ferroptosis, Anoikis, Wenpitongluo decoction, Oxidative Stress, Computational Biology
Received: 24 Apr 2025; Accepted: 07 Jul 2025.
Copyright: © 2025 Mao, Shi, Chen, Yumeng, Zhang and Song. 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: Xinxin Mao, Guang’anmen Hospital, China Academy of Chinese Medical Sciences, Beijing, China
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