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Deciphering the Anti-LUAD Mechanism of 4'-Demethyl-epipodophyllotoxin (4'-DMEP) via Machine Learning-Driven Target

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4'-Demethyl-epipodophyllotoxin (4'-DMEP) shows significant antitumor activity against lung adenocarcinoma (LUAD). This study reveals its molecular mechanism by inhibiting cell proliferation through cell cycle arrest and apoptosis, offering new therapeutic strategies.

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Area of Science:

  • Pharmacology and Computational Biology
  • Cancer Research
  • Molecular Biology

Background:

  • 4 -Demethyl-epipodophyllotoxin (4 -DMEP) is a key precursor to etoposide, exhibiting notable antitumor properties.
  • Understanding the precise molecular mechanisms of 4 -DMEP in lung adenocarcinoma (LUAD) is crucial for targeted therapy development.

Purpose of the Study:

  • To elucidate the molecular mechanism of 4 -DMEP in inhibiting lung adenocarcinoma (LUAD).
  • To identify key molecular targets and pathways involved in 4 -DMEP's anti-LUAD effects.
  • To validate findings through integrated computational and experimental approaches.

Main Methods:

  • Network pharmacology was employed to identify drug and disease targets, followed by PPI network visualization.
  • Machine learning models were utilized to screen characteristic genes associated with LUAD.
  • Molecular docking and dynamics simulations assessed target-ligand interactions.
  • In vitro cell experiments validated the effects of 4 -DMEP on A549 cells.

Main Results:

  • 131 intersection targets were identified, with 38 differentially expressed and 18 survival-related genes highlighted.
  • Enrichment analysis revealed involvement in mitotic cell cycle regulation and ERK1/ERK2 signaling pathways.
  • Five characteristic genes (SLC2A1, TOP2A, MIF, TLR4, PLA2G1B) were identified by machine learning.
  • High-affinity molecular interactions were confirmed, and 4 -DMEP demonstrated inhibition of A549 cell proliferation via cell cycle arrest and apoptosis.

Conclusions:

  • 4 -DMEP effectively inhibits LUAD cell proliferation by inducing cell cycle arrest and apoptosis.
  • Key genes such as SLC2A1, TOP2A, and MIF are significantly altered by 4 -DMEP treatment.
  • This study provides a comprehensive understanding of 4 -DMEP's molecular mechanism and suggests its potential for precise LUAD treatment.