The mechanisms of environmental pollutant acetyl tributyl citrate induced oral squamous cell carcinoma using network toxicology, molecular docking and molecular dynamics simulation

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Abstract
The rising prevalence of acetyl tributyl citrate (ATBC) as an environmental pollutant has raised considerable concern about its potential role in oral diseases. This study focuses on the effects of ATBC exposure on oral squamous cell carcinoma (OSCC), with the specific aim of identifying potential targets and elucidating the associated molecular mechanisms, employing network toxicology, molecular docking, and molecular dynamics (MD) simulation. Relevant targets of OSCC were collected from the TTD, GeneCards, and OMIM databases. The ChEMBL, STITCH, TargetNet, and Swiss Target Prediction databases were utilized to screen ATBC compounds and identify associated compound targets. We selected 107 potential targets for ATBC-induced OSCC and extracted 22 core targets using STRING 12.0 and Cytoscape 3.9.1, including AKT1, HSP90AA1, ESR1, CASP3, BCL2, PPARG, MMP9, and EGFR. Gene ontology (GO) analysis revealed that ATBC-induced OSCC was associated with cell proliferation and apoptosis caused by exogenous chemicals. Kyoto Encyclopedia of Genes and Genomes (KEGG) analysis revealed that ATBC participates in the cancer signaling pathway through Heat Shock Protein 90 Alpha Family Class A Member 1 (HSP90AA1), Epidermal Growth Factor Receptor (EGFR), and Matrix Metalloproteinase-9 (MMP9). Molecular docking and MD simulations indicate the high stability and reliability of ATBC binding to these core targets. This study elucidates the role of ATBC in the induction of OSCC and its underlying molecular mechanisms, offering significant support for uncovering the toxicological mechanisms of ATBC. Moreover, it provides a theoretical foundation for developing preventive strategies and therapeutic interventions for oral diseases associated with ATBC exposure.

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