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image of Identification of Bioactive Ingredients and Mechanistic Pathways of Xuefu Zhuyu Decoction in Ventricular Remodeling: A Network Pharmacology, Molecular Docking and Molecular Dynamics Simulations

Abstract

Background

Xuefu Zhuyu Decoction (XFZYD) is clinically used in China to promote blood circulation, resolve blood stasis, and alleviate ventricular remodeling (VR). However, its molecular mechanisms remain unclear.

Objective

This study investigates the active components and underlying molecular mechanisms of XFZYD in treating VR.

Methods

Targets of XFZYD's active components and VR-related targets were identified. A protein-protein interaction (PPI) network and a drug-ingredient-target network were constructed. GO functional annotation and KEGG pathway enrichment analysis were performed to explore biological functions. Hub targets and their corresponding active ingredients were validated through molecular docking and molecular dynamics (MD) simulations.

Results

A total of 1,089 active ingredients with high gastrointestinal absorption (GI) and drug-likeness (DL ≥ 2) were identified. Five hundred and thirty-eight common targets were shared between XFZYD and VR, with 10 core targets, including AKT1, STAT3, TP53, EGFR, SRC, TNF, MAPK3, CTNNB1, IL6, and VEGFA. GO analysis revealed XFZYD's influence on wound healing, oxygen response, epithelial cell proliferation, and receptor signaling. KEGG analysis highlighted key pathways such as PI3K-Akt signaling, lipid and atherosclerosis, and fluid shear stress. Molecular docking revealed that active ingredients display favorable interactions with the hub genes, with binding energies from to -6.0 kcal/mol. These interactions were further validated through MD simulations, demonstrating stable binding throughout the 100 ns simulation period.

Conclusion

XFZYD exhibits therapeutic effects on VR through multiple active components and pathways, providing a scientific basis for its clinical application and further research.

© 2025 Bentham Science Publishers
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2025-06-23
2025-09-23

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Identification of Bioactive Ingredients and Mechanistic Pathways of Xuefu Zhuyu Decoction in Ventricular Remodeling: A Network Pharmacology, Molecular Docking and Molecular Dynamics Simulations
Bentham Science Publishers ; https://doi.org/10.2174/0113816128375610250608071339
/content/journals/cpd/10.2174/0113816128375610250608071339
/content/journals/cpd/10.2174/0113816128375610250608071339
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  • Article Type:     Research Article
Keywords: molecular dynamics simulations ; Traditional Chinese medicine ; Xuefu Zhuyu decoction ; network pharmacology ; molecular docking ; ventricular remodeling

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