ArticleFrontiers in neuroscience2026
Effective analysis of neurotoxicity and mechanisms of dioctyl terephthalate using network toxicology.
Article in Frontiers in neuroscience, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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Who cites it
1 citing paper in PubMed.
- Exploring the Toxicological Impacts of DOTP Exposure on Pulmonary Arterial Hypertension via Network Toxicology, Virtual Knockout, Molecular Docking and Experimental Validation.International journal of molecular sciences · 2026Article
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Authors and funding
6 authors.
Funding
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Abstract
Objective: Dioctyl terephthalate (DOTP), a widely used plasticizer in food packaging and environmental materials, has raised concerns regarding its potential impact on human health. This study aims to investigate the neurotoxicity-related mechanisms of DOTP through an integrated approach combining network toxicology, molecular dynamics simulations, and Methods: We retrieved the DOTP chemical structure from PubChem and predicted potential protein targets using the Similarity Ensemble Approach (SEA), SwissTargetPrediction, and SuperPred. We performed protein-protein interaction (PPI) network analysis using STRING and Cytoscape to identify core neurotoxicity-associated targets. Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analyses were conducted to characterize the biological relevance of the 90 intersecting targets. We used AutoDock to assess the binding affinity of DOTP to the core proteins, and employed GROMACS for molecular dynamics (MD) simulations to explore the stability and conformational dynamics of the docked complexes. Results: We identified 90 neurotoxicity-related targets, among which EGFR, BCL2, CASP3, MAPK8, TLR4, NFKB1, and MTOR emerged as core nodes within the PPI network. GO and KEGG analyses revealed the involvement of these targets in diverse biological processes, cellular components, molecular functions, and signaling pathways. Molecular docking indicated favorable binding affinities between DOTP and the identified core targets, a finding further supported by MD simulations. Moreover, DOTP-treated mice exhibited significant neurofunctional deficits and neuronal loss, accompanied by profound oxidative stress, neuroinflammation, and apoptotic activation, substantiating its potential neurotoxicity. Conclusion: Our findings provide a theoretical foundation for understanding the predicted molecular mechanisms of DOTP-induced neurotoxicity. The integration of computational modeling and
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