{
  "abstract": "As an emerging pollutant derived from tire rubber, 6PPD-quinone (6PPD-Q) has raised public health concerns due to widespread environmental exposure; however, its potential toxicological effects on avascular tissues such as intervertebral discs remain unclear. This study integrated network toxicology, molecular docking, and molecular dynamics (MD) simulation to investigate the potential mechanisms linking 6PPD-Q exposure to intervertebral disc degeneration (IVDD). ADMET toxicological predictions indicated high model-predicted probabilities for SR-MMP and SR-ARE activation. Through multidimensional database integration, 59 common targets potentially associated with 6PPD-Q and IVDD were identified. Protein–protein interaction network analysis further identified five hub genes: PTGS2, MMP2, SMAD3, RELA, and GSK3B. Functional enrichment analysis suggested that these targets were mainly involved in AGE-RAGE, PI3K-Akt, MAPK, TNF, and IL-17 signaling pathways, collectively implicating oxidative stress, inflammation, and apoptosis. Molecular docking showed favorable predicted binding between 6PPD-Q and the five hub proteins, with RELA exhibiting the most favorable docking score (−8.82 kcal/mol). A subsequent 100-ns MD simulation of the 6PPD-Q–RELA complex showed relatively stable RMSD, Rg, and SASA profiles and a concentrated low-energy conformational basin, supporting its dynamic stability under the simulated conditions. Collectively, these computational findings suggest potential molecular links between 6PPD-Q exposure and IVDD and provide hypotheses for subsequent experimental validation.",
  "abstract_shown": true,
  "affiliations": [
    "Bayi Orthopedic Hospital, China RongTong Medical Healthcare Group Co., Ltd., Chengdu, China.",
    "Department of Orthopedics, Hospital of Chengdu University of Traditional Chinese Medicine, Chengdu, China.",
    "School of Sports Medicine and Health, Chengdu Sports University, Chengdu, China."
  ],
  "article_type": "Research Article",
  "arxiv": null,
  "author_total": 5,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Bin Yang"
    },
    {
      "affs": [
        1
      ],
      "name": "Xiangjin Wang"
    },
    {
      "affs": [
        0
      ],
      "name": "Li Zhuo"
    },
    {
      "affs": [
        2
      ],
      "name": "Yutong Chen"
    },
    {
      "affs": [
        0
      ],
      "name": "Qiansong He",
      "orcid": "0009-0006-1538-3958"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/bc4syjgkchvzn.bib",
  "cited_by": 0,
  "doi": "10.1371/journal.pone.0359621",
  "fulltext_url": "https://europepmc.org/articles/PMC13690237",
  "id": "bc4syjgkchvzn",
  "issns": [
    "1932-6203"
  ],
  "landing_url": "https://doi.org/10.1371/journal.pone.0359621",
  "language": "eng",
  "licence": "CC-BY",
  "licence_label": "CC BY",
  "licence_source": "article",
  "licence_url": "https://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": null,
  "native_subjects": [
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      "openalex",
      "2734|Spine and Intervertebral Disc Pathology"
    ],
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      "/Biology and life sciences/Biochemistry/Biochemical simulations"
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    [
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    [
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      "/Biology and life sciences/Cell biology/Signal transduction/Cell signaling/Signaling cascades/Stress signaling cascade"
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    [
      "plos",
      "/Biology and life sciences/Immunology/Immune response/Inflammation"
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    [
      "plos",
      "/Biology and life sciences/Toxicology"
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    [
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      "/Medicine and health sciences/Clinical medicine/Signs and symptoms/Inflammation"
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    [
      "plos",
      "/Medicine and health sciences/Immunology/Immune response/Inflammation"
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    [
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    [
      "plos",
      "/Physical sciences/Chemistry/Computational chemistry/Molecular docking"
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    [
      "plos",
      "/Physical sciences/Chemistry/Computational chemistry/Molecular dynamics"
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  "openalex": "W7223211626",
  "pdf_url": "https://europepmc.org/articles/PMC13690237?pdf=render",
  "pmcid": "PMC13690237",
  "pmid": "42911944",
  "published": "2026-10-22",
  "publisher": "Public Library of Science",
  "ris": "https://research.draconitic.com/paper/bc4syjgkchvzn.ris",
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    {
      "first_seen": "2026-10-30T12:17:23Z",
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  "subjects": [
    {
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      "subfield": "cell-biology"
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      "field": "biology",
      "origin": "plos:immunology",
      "subfield": "immunology"
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      "field": "medicine",
      "origin": "plos:toxicology",
      "subfield": "pharmacology-toxicology"
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  "title": "Investigating potential molecular mechanisms linking 6PPD-quinone exposure to Intervertebral Disc Degeneration: A network toxicology, molecular docking, and molecular dynamics simulation study",
  "title_text": "Investigating potential molecular mechanisms linking 6PPD-quinone exposure to Intervertebral Disc Degeneration: A network toxicology, molecular docking, and molecular dynamics simulation study",
  "type": "peer-reviewed",
  "updated_at": "2026-10-30T12:20:10Z",
  "url": "https://research.draconitic.com/paper/bc4syjgkchvzn",
  "venue": "PLOS One",
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}