Exploring the Potential Mechanism of Polyethylene Terephthalate Associated Cardiotoxicity through Network Toxicology and Molecular Docking
Abstract
As polyethylene terephthalate (PET) is one of the most widely used plastics and a pervasive environmental contaminant, growing evidence links micro/nanoplastic exposure to cardiovascular dysfunction; however, the underlying mechanisms remain unclear. Here we aimed to explore the potential cardiotoxicity of polyethylene terephthalate (PET) using an integrative computational strategy combining network toxicology, molecular docking, and molecular dynamics simulations. This fragment-based approach examined the interactions between PET monomers, terephthalic acid (TPA) and ethylene glycol (EG) with cardiac-related proteins, to identify potential molecular initiating events. We focused on three representative cardiomyopathy subtypes hypertrophic cardiomyopathy (HCM), dilated cardiomyopathy (DCM), and ischemic cardiomyopathy (ICM) to systematically explore molecular pathways that could be disrupted by PET exposure. Disease-associated targets were identified through comprehensive database mining (PubChem, ADMETlab2.0, SwissADME, and GeneCards), and core targets were extracted and visualized using Cytoscape-based network analysis. Functional characterization of these core targets was then performed through Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analyses. Binding affinities between PET and candidate proteins were assessed by molecular docking using AutoDock Vina, and the stability of the lowest-energy protein-ligand complexes was…
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