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<p>Benzo[a]pyrene (BaP), a polycyclic aromatic hydrocarbon from tobacco smoke, exhaust, and pollutants, is linked to bladder cancer (BLCA). We systematically analyzed GEO datasets to identify BaP-related differentially expressed genes (DEBRGs). By integrating network toxicology, machine learning, molecular docking, molecular dynamics, and single-cell transcriptomics, we identified 19 significant genes, among which 7 key DEBRGs were prioritized (GSK3B, SKP2, AURKB, EPHB4, KIT, NR3C2, and CA2) in BaP-mediated BLCA. SHAP analysis highlighted GSK3B and SKP2 as important genes contributing to the predictive model. Single-cell data revealed their cell-type specific expression in the tumor microenvironment. Molecular simulations detailed interactions between BaP and target proteins. This study identified critical genes in BaP-induced bladder carcinogenesis, offering insights into underlying molecular mechanisms and potential therapeutic targets.</p>

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Integrating machine learning and structural analysis to decipher benzo[a]pyrene-induced bladder cancer networks

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年5月21日

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  • Xinzhao Zhao,
  • Ruize Qin,
  • Chengquan Shen,
  • Ding Hu,
  • Cheng Li,
  • Changxue Liu,
  • Huaixi Ge,
  • Yonghua Wang

摘要

Benzo[a]pyrene (BaP), a polycyclic aromatic hydrocarbon from tobacco smoke, exhaust, and pollutants, is linked to bladder cancer (BLCA). We systematically analyzed GEO datasets to identify BaP-related differentially expressed genes (DEBRGs). By integrating network toxicology, machine learning, molecular docking, molecular dynamics, and single-cell transcriptomics, we identified 19 significant genes, among which 7 key DEBRGs were prioritized (GSK3B, SKP2, AURKB, EPHB4, KIT, NR3C2, and CA2) in BaP-mediated BLCA. SHAP analysis highlighted GSK3B and SKP2 as important genes contributing to the predictive model. Single-cell data revealed their cell-type specific expression in the tumor microenvironment. Molecular simulations detailed interactions between BaP and target proteins. This study identified critical genes in BaP-induced bladder carcinogenesis, offering insights into underlying molecular mechanisms and potential therapeutic targets.