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<p>Atopic dermatitis (AD) is a chronic inflammatory skin disease primarily driven by immune dysregulation. Environmental pollutants, particularly pharmaceuticals and personal care products (PPCPs), have been linked to immune-related disorders, yet their role in AD remains poorly understood. This study evaluated the immunotoxicity of 11 PPCPs using online toxicity prediction platforms. PPCP- and AD-related genes were collected from public databases, and 77 overlapping genes were identified. GO and KEGG enrichment analyses were performed to explore their biological functions. Differentially expressed genes (DEGs) from GEO datasets were intersected with the overlapping gene set to identify key DEGs (KDEGs), which were then assessed for diagnostic value using ROC analysis. Molecular docking was conducted to examine interactions between KDEGs and PPCPs. Toxicity analysis indicated that all selected PPCPs have potential immunotoxic effects. Functional enrichment revealed that the overlapping genes are involved in key immune and inflammatory pathways. Seven KDEGs (<i>ITGAL</i>, <i>MMP1</i>, <i>HRH1</i>, <i>IL2RB</i>, <i>HMOX1</i>, <i>CTSG</i>, and <i>ELANE</i>) exhibited high diagnostic potential (AUC = 0.998) and may be involved in AD pathogenesis. Molecular docking suggested that TRION and mycophenolate mofetil may bind these targets, indicating their potential as candidate compounds for further therapeutic investigation. This study reveals novel immunoregulatory links between PPCPs exposure and AD, identifies diagnostic gene markers, and proposes candidate compounds for targeted intervention, offering new insights into environmentally induced skin inflammation.</p>

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Integrative network toxicology and molecular docking reveal potential molecular targets linking PPCPs exposure to atopic dermatitis pathogenesis

  • 期刊论文

  • 发表日期：

    2026年6月16日

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  • Shaoyi Peng,
  • Peng Liu,
  • Kaiyuan Li

摘要

Atopic dermatitis (AD) is a chronic inflammatory skin disease primarily driven by immune dysregulation. Environmental pollutants, particularly pharmaceuticals and personal care products (PPCPs), have been linked to immune-related disorders, yet their role in AD remains poorly understood. This study evaluated the immunotoxicity of 11 PPCPs using online toxicity prediction platforms. PPCP- and AD-related genes were collected from public databases, and 77 overlapping genes were identified. GO and KEGG enrichment analyses were performed to explore their biological functions. Differentially expressed genes (DEGs) from GEO datasets were intersected with the overlapping gene set to identify key DEGs (KDEGs), which were then assessed for diagnostic value using ROC analysis. Molecular docking was conducted to examine interactions between KDEGs and PPCPs. Toxicity analysis indicated that all selected PPCPs have potential immunotoxic effects. Functional enrichment revealed that the overlapping genes are involved in key immune and inflammatory pathways. Seven KDEGs (ITGAL, MMP1, HRH1, IL2RB, HMOX1, CTSG, and ELANE) exhibited high diagnostic potential (AUC = 0.998) and may be involved in AD pathogenesis. Molecular docking suggested that TRION and mycophenolate mofetil may bind these targets, indicating their potential as candidate compounds for further therapeutic investigation. This study reveals novel immunoregulatory links between PPCPs exposure and AD, identifies diagnostic gene markers, and proposes candidate compounds for targeted intervention, offering new insights into environmentally induced skin inflammation.