{
  "abstract": "Antibiotic therapy for STEC O157:H7 infections induces Shiga toxin release, highlighting the need for alternative, food-compatible antimicrobial strategies. The ethanolic leaf extract of Vitex negundo L. was characterized by UPLC-qTOF-MS/MS, integrated with Feature-Based Molecular Networking (GNPS), which putatively annotated 56 metabolites. Computational screening of all annotated compounds against the Stx1 and Stx2 B-subunits identified compound 8, an iridoid glycoside, as the top-ranked candidate with predicted Stx1-binding potential (ΔG = -6.9 kcal/mol; Ki = 8.7 µM). Over 100 ns of molecular dynamics, the Stx1 B-subunit backbone remained conformationally stable (Cα RMSD < 1.5 Å) and 2-3 intermolecular hydrogen bonds with compound 8 were maintained; ADMET prediction returned a gut-restricted profile. A sweet potato starch-based film incorporating the crude extract showed antibacterial activity against E. coli O157:H7 and complete visual disintegration within 28 days of soil burial, indicating preliminary potential as an eco-friendly active packaging material for dried foods.",
  "abstract_shown": true,
  "affiliations": [
    "College of Natural Sciences, Can Tho University, Campus II, 3/2 street, Ninh Kieu ward, Can Tho City, 94000, Vietnam."
  ],
  "article_type": "research article",
  "arxiv": null,
  "author_total": 3,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Nguyen-Huan Pham-Khanh"
    },
    {
      "affs": [
        0
      ],
      "name": "Thi-Kim-Quy Ha"
    },
    {
      "affs": [
        0
      ],
      "name": "Do-Thanh-Phong Truong"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/c71k1xdcsanr1.bib",
  "cited_by": 0,
  "doi": "10.1016/j.btre.2026.e00987",
  "fulltext_url": "https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13717098/?tool=EBI",
  "id": "c71k1xdcsanr1",
  "issns": [
    "2215-017X"
  ],
  "landing_url": "https://europepmc.org/article/PMC/PMC13717098",
  "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": [
    [
      "heading",
      "Research Article"
    ],
    [
      "openalex",
      "1106|Essential Oils and Antimicrobial Activity"
    ]
  ],
  "openalex": "W7222938426",
  "pdf_url": "https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13717098/pdf/?tool=EBI",
  "pmcid": "PMC13717098",
  "pmid": "42959353",
  "published": "2026-10-19",
  "publisher": "Elsevier",
  "ris": "https://research.draconitic.com/paper/c71k1xdcsanr1.ris",
  "sources": [
    {
      "first_seen": "2026-10-31T00:20:38Z",
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      "source": "europepmc",
      "url": "https://europepmc.org/article/PMC/PMC13717098"
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      "native_id": "PMC13717098",
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      "url": "https://doi.org/10.1016/j.btre.2026.e00987"
    }
  ],
  "subjects": [],
  "title": "UPLC-MS/MS-GNPS based metabolite profiling and inhibitory potential of Vitex negundo L. leaves against Shiga toxins: Applications for biodegradable films with antibacterial properties",
  "title_text": "UPLC-MS/MS-GNPS based metabolite profiling and inhibitory potential of Vitex negundo L. leaves against Shiga toxins: Applications for biodegradable films with antibacterial properties",
  "type": "peer-reviewed",
  "updated_at": "2026-11-02T12:21:29Z",
  "url": "https://research.draconitic.com/paper/c71k1xdcsanr1",
  "venue": "Biotechnology reports (Amsterdam, Netherlands)",
  "versions": []
}