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Molecular Mechanism of Yangshen Maidong Decoction in the Treatment of Chronic Heart Failure based on Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulations

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Abstract

Chronic heart failure (CHF) is a complex multifactorial clinical syndrome leading to abnormal cardiac structure and function. The severe form of this ailment is characterized by high disability, high mortality, and morbidity. Worldwide, 2–17% of patients die at first admission, of which 17–45% die within 1 year of admission and >50% within 5 years. Yangshen Maidong Decoction (YSMDD) is frequently used to treat the deficiency and pain of the heart. The specific mechanism of action of YSMDD in treating CHF, however, remains unclear. Therefore, a network pharmacology-based strategy combined with molecular docking and molecular dynamics simulations was employed to investigate the potential molecular mechanism of YSMDD against CHF. The effective components and their targets of YSMDD and related targets of CHF were predicted and screened based on the public database. The network pharmacology was used to explore the potential targets and possible pathways that involved in YSMDD treated CHF. Molecular docking and molecular dynamics simulations were performed to elucidate the binding affinity between the YSMDD and CHF targets. Screen results, 10 main active ingredients, and 6 key targets were acquired through network pharmacology analysis. Pathway enrichment analysis showed that intersectional targets associated pathways were enriched in the Prostate cancer pathway, Hepatitis B pathway, and C-type lectin receptor signaling pathways. Molecular docking and molecular dynamics simulations analysis suggested 5 critical active ingredients have high binding affinity to the 5 key targets. This research shows the multiple active components and molecular mechanisms of YSMDD in the treatment of CHF and offers resources and suggestions for future studies.

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Author contributions

Wei Cheng: Writing. Bofeng Zhang: Data curation. Na Chen: Software. Qun Liu: Validation. Xin Ma: Validation. Xiao Fu: Validation. Min Xu: Supervision, Project administration, Funding acquisition. All authors reviewed the manuscript. All authors contributed to the work and approved the final manuscript.

Funding

This work was financially supported by the Inheritance Studio Construction Project of National Famous Old Traditional Chinese Medicine (Zhang Hongxing) (No. GZYYRJH [2022]75).

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Authors and Affiliations

  1. Department of Pharmacy, Guang’anmen Hospital Jinan Hospital (Jinan Municipal Hospital of Traditional Chinese Medicine), Jinan, 250012, China

    Wei Cheng, Bo-Feng Zhang, Qun Liu, Xin Ma, Xiao Fu & Min Xu

  2. School of Pharmacy, China Pharmaceutical University, Nanjing, 211198, China

    Na Chen

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  1. Wei Cheng
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  2. Bo-Feng Zhang
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  3. Na Chen
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  5. Xin Ma
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  7. Min Xu
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Correspondence to Min Xu.

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Cheng, W., Zhang, BF., Chen, N. et al. Molecular Mechanism of Yangshen Maidong Decoction in the Treatment of Chronic Heart Failure based on Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulations. Cell Biochem Biophys (2024). https://doi.org/10.1007/s12013-024-01297-7

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