Network Pharmacology and Molecular Docking Reveal Wenxin Granule’s Anti-Atrial Fibrillation Mechanisms
DOI:
https://doi.org/10.18063/apm.v10i2.873Keywords:
Wenxin granules, Atrial fibrillation, P13K-Akt, Pharmacology, Molecular dockingAbstract
Objective: Wenxin Granules (WXG) is a Chinese medicine preparation made from five traditional Chinese medicines, including Polygonal circumscribe, Synopsis peninsula, Panax nothingness, Succinct, and Chardonnays chines, clinically used for the treatment of atrial fibrillation. The specific components and molecular mechanisms of WXG in treating atrial fibrillation have not been fully clarified. This study will further elucidate the mechanism of action of WXG in treating atrial fibrillation through network pharmacology research and molecular docking techniques. Methods: The components corresponding to the five Chinese herbs were searched in the Herb database and the active components of OB 30%, DL 0.18 were screened according to the TCMSP database, and the relevant targets of the active components were retrieved in Symmap. The above “metacentric particle-active component-target” data were imported into the Cytoscape software to build an intuitive map of the “metacentric particle-active component-target” network. In the GeneCards database, “atrial fibrillation” was used as the keyword to obtain disease-related targets of atrial fibrillation, and the intersection targets of metacellular particles and atrial fibrillation in the Venny 2.1.0 platform. These targets were initially considered to be the targets of metacellular particles in the treatment of atrial fibrillation. The intersection targets were imported into the protein intercorrelation analysis platform, STRING website, to get the PPI to further analyze the relationship between these intersection targets. PPI data were imported into Cytoscape software for more accurate analysis to obtain core targets. The intersection targets were analyzed by the David database and obtained as enrichment analysis for KEGG and GO. Finally, the molecular docking of the core target and the active component was scored with AutoDock series software, and the results were imported into PyMOL display. Conclusion: This study provides a reference for further investigation of the mechanism of antiarrhythmic action, and defines the core targets of the drug phase and selects 191 intersection targets of cardiac particles and atrial fibrillation. The core targets were TP 53, AKT 1, JUN, STAT 3, TNF and IL 6, and the main signaling pathways involved were the PI3K-Akt signaling pathway. KEGG enrichment analysis identified TP 53, AKT 1 and STAT 3 as core targets of metacentric granule (WXG) modulation of atrial fibrillation (AF) through the PI3K-AKT pathway, lipid metabolism and anti-inflammatory signaling pathway. Molecular docking revealed that Acacetin, the major bioactive component of WXG, stabilizes atrial electrophysiology by selectively inhibiting potassium currents, consistent with established antiarrhythmic effects.
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