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<p>This study integrates GEO database analysis, network pharmacology, and molecular docking to elucidate the therapeutic mechanisms of Yinchenhao Decoction (YCHD) against alcoholic fatty liver disease (AFLD). Active components of YCHD and their potential targets were screened using TCMSP, GeneCards, OMIM, and PharmGKB databases, followed by intersection analysis with AFLD-related differentially expressed genes from GEO. Protein-protein interaction networks were constructed via STRING, and core targets were further subjected to GO and KEGG enrichment analyses using R software. Molecular docking was performed with Autodock Tools to validate key interactions. A total of 44 bioactive compounds (e.g., quercetin, kaempferol, stigmasterol, beta-sitosterol, isorhamnetin) and 464 potential targets were identified. GO analysis revealed their involvement in xenobiotic response and multi-organism processes, while KEGG highlighted pivotal pathways such as p53, IL-17, and Toll-like receptor signaling. Network analysis identified TP53, PTGS2, CDK1, CCND1, and FOS as core targets. Molecular docking confirmed strong binding affinities between quercetin/PTGS2 (− 9.5&#xa0;kcal/mol), kaempferol/PTGS2 (− 9.0&#xa0;kcal/mol), isorhamnetin/PTGS2 (− 8.8&#xa0;kcal/mol), quercetin/FOS (− 8.2&#xa0;kcal/mol), and quercetin/ESR1 (− 8.1&#xa0;kcal/mol). These findings suggest that flavonoids and sterols are key bioactive constituents of YCHD, exerting therapeutic effects against AFLD through multi-target and multi-pathway synergism. This study provides a theoretical foundation for further research and clinical application of YCHD in AFLD treatment.</p>

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Network pharmacology, GEO data mining, and molecular docking reveal the mechanisms of Yinchenhao Decoction against alcoholic fatty liver disease

  • 期刊论文

  • 发表日期：

    2025年12月19日

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  • Yingjie Zou,
  • Xu Yi

摘要

This study integrates GEO database analysis, network pharmacology, and molecular docking to elucidate the therapeutic mechanisms of Yinchenhao Decoction (YCHD) against alcoholic fatty liver disease (AFLD). Active components of YCHD and their potential targets were screened using TCMSP, GeneCards, OMIM, and PharmGKB databases, followed by intersection analysis with AFLD-related differentially expressed genes from GEO. Protein-protein interaction networks were constructed via STRING, and core targets were further subjected to GO and KEGG enrichment analyses using R software. Molecular docking was performed with Autodock Tools to validate key interactions. A total of 44 bioactive compounds (e.g., quercetin, kaempferol, stigmasterol, beta-sitosterol, isorhamnetin) and 464 potential targets were identified. GO analysis revealed their involvement in xenobiotic response and multi-organism processes, while KEGG highlighted pivotal pathways such as p53, IL-17, and Toll-like receptor signaling. Network analysis identified TP53, PTGS2, CDK1, CCND1, and FOS as core targets. Molecular docking confirmed strong binding affinities between quercetin/PTGS2 (− 9.5 kcal/mol), kaempferol/PTGS2 (− 9.0 kcal/mol), isorhamnetin/PTGS2 (− 8.8 kcal/mol), quercetin/FOS (− 8.2 kcal/mol), and quercetin/ESR1 (− 8.1 kcal/mol). These findings suggest that flavonoids and sterols are key bioactive constituents of YCHD, exerting therapeutic effects against AFLD through multi-target and multi-pathway synergism. This study provides a theoretical foundation for further research and clinical application of YCHD in AFLD treatment.