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Identification of Key Bioactive Compounds of Medicine-Food Homologous Substances and Their Multi-Target Intervention

Jie Ren1, Xue Zhang1, Siyu Chen1

  • 1School of Basic Medical Sciences, Jiamusi University, Jiamusi 154007, China.

International Journal of Molecular Sciences
|February 13, 2026
PubMed

Insights

This study identified potent bioactive compounds from medicine-food homologous substances as potential treatments for osteosarcoma (OS). Ellagic acid dihydrate shows promise for multi-target intervention against this aggressive bone cancer.

Area of Science:

  • Oncology
  • Pharmacology
  • Bioinformatics

Background:

  • Osteosarcoma (OS) is a complex bone cancer with limited treatment options.
  • Identifying novel therapeutic targets and compounds is crucial for OS intervention.

Purpose of the Study:

  • To identify key bioactive compounds from medicine-food homologous (MFH) substances for osteosarcoma treatment.
  • To explore the molecular mechanisms and therapeutic potential of MFH-derived compounds against OS.

Main Methods:

  • Analysis of GEO transcriptomic data to identify differentially expressed genes (DEGs) in OS.
  • Screening of bioactive compounds from 106 MFH substances and prediction of compound-DEG protein interactions.
  • Molecular docking, molecular dynamics (MD), Gene Set Enrichment Analysis (GSEA), and Gene Set Variation Analysis (GSVA) for validation.

Main Results:

  • Identified 317 DEGs, 11 core bioactive compounds, and 8 key MFHs.
  • Ellagic acid dihydrate and Daidaihua emerged as promising candidates.
  • Confirmed stable compound-target interactions and identified dysregulated pathways like WNT signaling.

Conclusions:

  • Medicine-food homologous (MFH)-derived compounds, particularly ellagic acid dihydrate, exhibit multi-target potential against osteosarcoma.
  • These findings provide a foundation for developing novel therapeutic strategies for OS.
Keywords:
bioactive compoundsfunctional enrichmentmedicine–food homologous substancemolecular dockingmolecular dynamics simulationosteosarcoma

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