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<p>Di-O-benzoyldiethylene glycol, a novel eco-friendly plasticizer, lacks sufficient toxicological data, particularly regarding allergic rhinitis (AR). This study aims to elucidate its molecular mechanisms in AR induction and provide theoretical insights for targeted therapeutic strategies. Through network toxicology, molecular docking, and dynamics simulations, we retrieved Di-O-benzoyldiethylene glycol structures from PubChem, predicted its targets with multifaceted database analyses, and identified AR-related targets. Bioinformatics analysis highlighted immune and inflammatory pathways as key links and identified five core targets: AKT1, BCL2, EGFR, ESR1, and TNF. Molecular docking technology confirmed their strong binding affinity with AKT1, BCL2, EGFR, and ESR1.Molecular docking simulations indicate a high affinity binding between Di-O-benzoyldiethylene glycol and TNF, suggesting an effective interaction.In summary, Di-O-benzoyldiethylene glycol may promote the development of AR by regulating immune and inflammatory responses.These studies will provide important theoretical basis for preventing the progression of allergic diseases and evaluating the health risks of environmental pollution caused by new plasticizers.</p>

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Exploring the toxicological effects of Di-O-benzoyldiethylene glycol plasticizer on allergic rhinitis through network toxicology combined with molecular docking and molecular simulation

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年2月26日

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  • Peng Liu,
  • Yuqiao Zhang,
  • Xinran Niu,
  • Zhijuan Zhang,
  • Ruixia Ma

摘要

Di-O-benzoyldiethylene glycol, a novel eco-friendly plasticizer, lacks sufficient toxicological data, particularly regarding allergic rhinitis (AR). This study aims to elucidate its molecular mechanisms in AR induction and provide theoretical insights for targeted therapeutic strategies. Through network toxicology, molecular docking, and dynamics simulations, we retrieved Di-O-benzoyldiethylene glycol structures from PubChem, predicted its targets with multifaceted database analyses, and identified AR-related targets. Bioinformatics analysis highlighted immune and inflammatory pathways as key links and identified five core targets: AKT1, BCL2, EGFR, ESR1, and TNF. Molecular docking technology confirmed their strong binding affinity with AKT1, BCL2, EGFR, and ESR1.Molecular docking simulations indicate a high affinity binding between Di-O-benzoyldiethylene glycol and TNF, suggesting an effective interaction.In summary, Di-O-benzoyldiethylene glycol may promote the development of AR by regulating immune and inflammatory responses.These studies will provide important theoretical basis for preventing the progression of allergic diseases and evaluating the health risks of environmental pollution caused by new plasticizers.