Mechanism of Toosendan Fructus Against Breast Cancer: Insights from Medical Bioinformatics, Virtual Screening, and Network Pharmacology
Abstract
a traditional Chinese medicine (TCM) with documented antitumor potential; however, its active constituents and pharmacological targets in
BRCA are incompletely characterized. This study aimed to systematically identify the active ingredients and molecular mechanisms of Toosendan Fructus against BRCA using an integrated approach. Methods: Virtual screening, bioinformatics, and network pharmacology were
combined to screen drug-like compounds, map their targets against BRCA-related genes, and characterize key signaling pathways. Molecular
docking was employed to validate compound–target binding. Results: From 220 chemical constituents, 122 drug-like compounds were retained after ADME filtering, yielding 164 overlapping targets acted upon by 121 active compounds. PPI network analysis identified 10 hub
targets including AKT1, MTOR, EGFR, SRC, and ERBB2. KEGG enrichment analysis highlighted the PI3K-Akt, MAPK, estrogen, and p53
signaling pathways. Molecular docking confirmed strong binding of trichilinin E, toosendanin, and evafolin B to hub targets. Conclusions:
These findings support the multi-target, multi-pathway anti-BRCA activity of Toosendan Fructus and provide a theoretical basis for its further
development as a potential therapeutic agent against breast cancer.
Keywords
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DOI: http://dx.doi.org/10.70711/pmr.v3i9.9895
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