Identification of Key Bioactive Compounds of Medicine–Food Homologous Substances and Their Multi-Target Intervention Effects in Osteosarcoma Treatment

Ren, Jie; Zhang, Xue; Chen, Siyu; Liu, Ruiming; Yi, Pengcheng; Liu, Shuang

doi:10.3390/ijms27031360

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Open AccessArticle

Identification of Key Bioactive Compounds of Medicine–Food Homologous Substances and Their Multi-Target Intervention Effects in Osteosarcoma Treatment

by

Jie Ren

,

Xue Zhang

,

Siyu Chen

,

Ruiming Liu

,

Pengcheng Yi

and

Shuang Liu

^*

School of Basic Medical Sciences, Jiamusi University, Jiamusi 154007, China

^*

Author to whom correspondence should be addressed.

Int. J. Mol. Sci. 2026, 27(3), 1360; https://doi.org/10.3390/ijms27031360

Submission received: 24 November 2025 / Revised: 5 January 2026 / Accepted: 14 January 2026 / Published: 29 January 2026

(This article belongs to the Section Bioactives and Nutraceuticals)

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Abstract

Osteosarcoma (OS), a highly aggressive bone malignancy, is hard to treat due to complex molecular mechanisms. This study aimed to identify key bioactive compounds from medicine–food homologous (MFH) substances for OS intervention. We analyzed GEO transcriptomic data to get 317 differentially expressed genes (DEGs), screened bioactive compounds from 106 MFH via dual databases, predicted compound–DEG protein interactions with GraphBAN, and filtered 11 core compounds through drug-likeness/toxicity evaluations. Regulatory networks identified 5 key target genes (SOST, ACACB, TACR1, GRIN2B, MPO), 10 key compounds (e.g., ellagic acid dihydrate) and 8 MFHs (e.g., Daidaihua). Molecular docking/MD confirmed stable complexes. GSEA/GSVA revealed pathway dysregulation (e.g., upregulated WNT signaling), and immune analysis showed altered infiltration of 5 cell subsets. 143B cell experiments and qRT-PCR validated findings. MFH-derived compounds, especially ellagic acid dihydrate, have multi-target anti-OS potential, laying a foundation for novel OS therapeutics.

Keywords: osteosarcoma; medicine–food homologous substance; bioactive compounds; molecular docking; molecular dynamics simulation; functional enrichment

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MDPI and ACS Style

Ren, J.; Zhang, X.; Chen, S.; Liu, R.; Yi, P.; Liu, S. Identification of Key Bioactive Compounds of Medicine–Food Homologous Substances and Their Multi-Target Intervention Effects in Osteosarcoma Treatment. Int. J. Mol. Sci. 2026, 27, 1360. https://doi.org/10.3390/ijms27031360

AMA Style

Ren J, Zhang X, Chen S, Liu R, Yi P, Liu S. Identification of Key Bioactive Compounds of Medicine–Food Homologous Substances and Their Multi-Target Intervention Effects in Osteosarcoma Treatment. International Journal of Molecular Sciences. 2026; 27(3):1360. https://doi.org/10.3390/ijms27031360

Chicago/Turabian Style

Ren, Jie, Xue Zhang, Siyu Chen, Ruiming Liu, Pengcheng Yi, and Shuang Liu. 2026. "Identification of Key Bioactive Compounds of Medicine–Food Homologous Substances and Their Multi-Target Intervention Effects in Osteosarcoma Treatment" International Journal of Molecular Sciences 27, no. 3: 1360. https://doi.org/10.3390/ijms27031360

APA Style

Ren, J., Zhang, X., Chen, S., Liu, R., Yi, P., & Liu, S. (2026). Identification of Key Bioactive Compounds of Medicine–Food Homologous Substances and Their Multi-Target Intervention Effects in Osteosarcoma Treatment. International Journal of Molecular Sciences, 27(3), 1360. https://doi.org/10.3390/ijms27031360

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Identification of Key Bioactive Compounds of Medicine–Food Homologous Substances and Their Multi-Target Intervention Effects in Osteosarcoma Treatment

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