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Objective <p>4-Methylbenzylidene camphor (4-MBC) is a widely used ultraviolet (UV) filter found in sunscreens, cosmetics, and plastic materials, resulting in increased human exposure. Due to its environmental persistence and bioaccumulation, 4-MBC poses significant health concerns, including skin sensitivity, hepatotoxicity, endocrine disruption, and potential carcinogenicity. This in silico study explores the toxicological mechanisms of 4-MBC using network toxicology and a molecular docking approach.</p> Methods <p>Disease-related targets of 4-MBC were identified using network toxicology analysis. A total of 22 targets were screened and subsequently evaluated through molecular docking to assess the binding interactions and affinities between 4-MBC and the identified proteins. Additionally, pathway enrichment analysis was conducted to understand the biological pathways involved.</p> Results <p>Out of 22 identified targets, 13 targets showed interaction through hydrogen bonding and pi–pi stacking. Importantly, several targets were shared across multiple health conditions, with STAT3 and MPO consistently implicated in cancer, endocrine disruption, liver toxicity, and skin sensitivity. Pathway enrichment analysis indicated a predominant involvement of these targets in cell surface-mediated signaling, particularly the AGE-RAGE pathway associated with diabetic complications. High binding affinities were observed for ABCB1 (−&#xa0;7.003&#xa0;kcal/mol), STAT3 (−&#xa0;6.014&#xa0;kcal/mol), and CYP19A1 (−&#xa0;5.807&#xa0;kcal/mol), suggesting their relevance in mediating toxic effects.</p> Conclusion <p>These findings offer mechanistic insights into 4-MBC-induced toxicity and highlight STAT3 and MPO as central molecular mediators. The study underscores the need for stricter regulatory oversight and environmental monitoring to mitigate 4-MBC exposure linked to health issues and safeguard both public health and ecological systems.</p>

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Toxicological target profiling and mechanistic exploration of 4-methylbenzylidene camphor toxicity using integrated in silico approaches

  • 期刊论文

  • 发表日期：

    2026年5月4日

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  • Vedika Jain,
  • Sharda Bharti

摘要

Objective

4-Methylbenzylidene camphor (4-MBC) is a widely used ultraviolet (UV) filter found in sunscreens, cosmetics, and plastic materials, resulting in increased human exposure. Due to its environmental persistence and bioaccumulation, 4-MBC poses significant health concerns, including skin sensitivity, hepatotoxicity, endocrine disruption, and potential carcinogenicity. This in silico study explores the toxicological mechanisms of 4-MBC using network toxicology and a molecular docking approach.

Methods

Disease-related targets of 4-MBC were identified using network toxicology analysis. A total of 22 targets were screened and subsequently evaluated through molecular docking to assess the binding interactions and affinities between 4-MBC and the identified proteins. Additionally, pathway enrichment analysis was conducted to understand the biological pathways involved.

Results

Out of 22 identified targets, 13 targets showed interaction through hydrogen bonding and pi–pi stacking. Importantly, several targets were shared across multiple health conditions, with STAT3 and MPO consistently implicated in cancer, endocrine disruption, liver toxicity, and skin sensitivity. Pathway enrichment analysis indicated a predominant involvement of these targets in cell surface-mediated signaling, particularly the AGE-RAGE pathway associated with diabetic complications. High binding affinities were observed for ABCB1 (− 7.003 kcal/mol), STAT3 (− 6.014 kcal/mol), and CYP19A1 (− 5.807 kcal/mol), suggesting their relevance in mediating toxic effects.

Conclusion

These findings offer mechanistic insights into 4-MBC-induced toxicity and highlight STAT3 and MPO as central molecular mediators. The study underscores the need for stricter regulatory oversight and environmental monitoring to mitigate 4-MBC exposure linked to health issues and safeguard both public health and ecological systems.