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Potential mechanisms linking polyethylene terephthalate microplastic-associated exposure factors to abnormal biomineralization
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Using computer modeling, researchers examined chemicals that leach from PET plastic (a common plastic in bottles) to see how they might affect proteins linked to kidney stones, hardened arteries, and abnormal bone growth in muscle. The models found these chemicals could bind to disease-related proteins and affect processes like inflammation and cell stress, suggesting possible multi-pathway effects that require further testing.
Microplastic exposure has raised health concerns. However, whether degradation products and migrants associated with polyethylene terephthalate microplastics (PET-MPs) contribute to diseases associated with abnormal biomineralization remains unclear. Here, terephthalic acid (TPA), ethylene glycol (EG), mono(2-hydroxyethyl) terephthalate (MHET), bis(2-hydroxyethyl) terephthalate (BHET), PET cyclic trimer, acetaldehyde, and antimony trioxide (Sb₂O₃) were defined as PET-MP-associated exposure factors (PAEFs). This study establishes a cross-disease biomineralization framework separates PET-MP particle exposure from associated small-molecule chemical exposure. Computational toxicology, target prediction, transcriptomics, network analysis, functional enrichment, molecular docking, and molecular dynamics (MD) simulations were integrated to assess their potential links with kidney stone disease (KSD), vascular calcification (VC), and myositis ossificans (MO). Toxicity predictions revealed heterogeneity among PAEFs in physicochemical properties, barrier permeability, and toxicological endpoints. Integration of 1747 PAEF targets with disease datasets identified 217, 101, and 25 candidate targets for KSD, VC, and MO, respectively, prioritizing 33, 12, and 7 core proteins through protein-protein interaction analysis. Functional enrichment indicated convergence on inflammation, oxidative stress, mitochondrial dysfunction, extracellular matrix remodeling, and osteogenic signaling. Molecular docking identified several PAEF-core protein pairs with binding energies below -7 kcal/mol, while TPA, MHET, BHET, and PET cyclic trimer showed broad predicted binding. Triplicate MD simulations showed mean protein and ligand root-mean-square deviations (RMSDs) of 2.06 and 3.77 Å, respectively, and 2.28 hydrogen bonds on average, supporting stable binding after ligand adjustment. These findings suggest that PAEFs may contribute to abnormal biomineralization through multi-target and multi-pathway mechanisms, providing a basis for exposure risk assessment and mechanistic validation.
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Network toxicology and bioinformatics analysis reveal the molecular mechanisms of polyethylene terephthalate microplastics in exacerbating diabetic nephropathy
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This computational study used bioinformatics to explore how polyethylene terephthalate (PET) microplastics might worsen diabetic kidney disease. The analysis identified key genes and inflammatory pathways that are affected by both PET microplastics and kidney damage in diabetes. The findings suggest that microplastic exposure could accelerate kidney problems in people who already have diabetes, though lab and clinical studies are needed to confirm this.
Exploring the Potential Mechanism of Polyethylene Terephthalate Associated Cardiotoxicity through Network Toxicology and Molecular Docking
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Researchers used computational approaches including network toxicology, molecular docking, and molecular dynamics simulations to explore how polyethylene terephthalate microplastics may affect cardiovascular function. The study identified potential molecular pathways through which PET exposure could contribute to cardiotoxicity. The findings provide a theoretical framework for understanding how plastic contaminants might interact with heart-related biological targets.
Assessing the Impact of Long-Term Exposure to Polyethylene Terephthalate Microplastics (PET-MPs) on Bladder Cancer Based on Network Toxicology, Molecular Docking, and Molecular Dynamics Simulation
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This study used network toxicology, molecular docking, and molecular dynamics simulation to assess the potential impact of long-term PET microplastic exposure on bladder cancer risk. The computational approach identified candidate molecular targets and interaction pathways through which PET microplastics may contribute to bladder cancer development.
Assessing the Impact of Long-Term Exposure to Polyethylene Terephthalate Microplastics (PET-MPs) on Bladder Cancer Based on Network Toxicology, Molecular Docking, and Molecular Dynamics Simulation
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This study used network toxicology, molecular docking, and molecular dynamics simulation to assess the potential impact of long-term PET microplastic exposure on bladder cancer risk. The computational approach identified candidate molecular targets and interaction pathways through which PET microplastics may contribute to bladder cancer development.
Computational prediction of potential aggravating mechanisms of polyethylene terephthalate microplastics in diabetic foot ulcers: An integrated in silico approach combining network toxicology, bioinformatics, machine learning, and molecular dynamics simulations
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Using computer modeling (not actual patient testing), researchers found clues that tiny plastic particles from PET plastic (commonly used in water bottles and food packaging) might make diabetic foot ulcers worse by interfering with genes that help repair cell damage and regulate blood sugar processing. While these findings are just a starting point—based on computer simulations rather than lab or human studies—they add to growing concerns that microplastics in our environment could impact chronic health conditions like diabetes complications, making this an area worth watching as research continues.
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