{
  "abstract": "Head and neck squamous cell carcinoma is increasingly being reported worldwide, and a major contributing factor is the incidence of human papillomavirus infections. The viral infection activates proto-oncogenes and signalling mechanisms aiding in tumorigenesis. An efficient way to block the virus-induced carcinogenesis is to identify a common medicament that can effectively inhibit the viral and host proteins. In the present study, HNSCC transcriptomic profiles and HPV genes involved in host-pathogen interactions were retrieved. The overexpressed HNSCC genes were further considered for host-pathogen and protein-protein interaction network analyses. Validated viral and host hub-genes were then docked with antiviral peptides with anticancer activities and subjected to simulation studies. Interactome analyses identified CDK1, CCNA2, CAV1, BRCA1, TERT and EGFR as host hub-genes, while E5_HPV16, E6_HPV33, E7_HPV16, 18 and 33 were screened as viral hub-genes. Functional, clinical, mutational and survival analyses filtered CDK1, CCNA2 and CAV1 as potential host therapeutic targets. Four antiviral-anticancer peptides were filtered after physico-chemical screening, which were docked with the host and viral proteins. Among them, peptide 4 (AP02569) was identified to have a high average binding affinity with an average binding energy of −1048.01 kcal/mol across all targets. The molecular dynamics simulations of peptide 4 demonstrated the overall stability among the docked complexes of all targets. It further indicated that peptide 4 had minimal fluctuation across all the docked complexes, and MM-GBSA analysis showed that peptide 4 was able to form energetically stable complexes with all target proteins. Our findings suggest that dual-functional antiviral and anticancer compounds can be potent therapeutic interventions for viral-led carcinogenesis in head and neck cancer.",
  "abstract_shown": true,
  "affiliations": [
    "Department of Bio-Sciences, School of Biosciences and Technology (SBST), Vellore Institute of Technology (VIT), Vellore, Tamil Nadu, India",
    "Department of Bio-Medical Sciences, SBST, VIT, Vellore, Tamil Nadu, India",
    "School of Sports and Health Sciences, Cardiff Metropolitan University, Cardiff, United Kingdom",
    "Department of Biotechnology, SBST, VIT, Vellore, Tamil Nadu, India"
  ],
  "article_type": "Research Article",
  "arxiv": null,
  "author_total": 8,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Gayathri Ashok"
    },
    {
      "affs": [
        1
      ],
      "name": "Soumyadip Ghosh"
    },
    {
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        2
      ],
      "name": "Sanandita Sengupta"
    },
    {
      "affs": [
        3
      ],
      "name": "Bikramjit Bhattacharya"
    },
    {
      "name": "Pratiksha Jana"
    },
    {
      "name": "Paul Livingstone"
    },
    {
      "name": "Sudha Ramaiah"
    },
    {
      "name": "Anand Anbarasu"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/39cb4g4zg9a68.bib",
  "cited_by": 0,
  "doi": "10.1371/journal.pone.0359513",
  "fulltext_url": null,
  "id": "39cb4g4zg9a68",
  "issns": [
    "1932-6203"
  ],
  "landing_url": "https://doi.org/10.1371/journal.pone.0359513",
  "language": null,
  "licence": "CC-BY-4.0",
  "licence_label": "CC BY 4.0",
  "licence_source": "journal",
  "licence_url": "https://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": null,
  "native_subjects": [
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      "1703|Computational Drug Discovery Methods"
    ],
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      "plos",
      "/Biology and life sciences/Biochemistry/Biochemical simulations"
    ],
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      "plos",
      "/Biology and life sciences/Biochemistry/Proteins/Protein interactions"
    ],
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      "plos",
      "/Biology and life sciences/Computational biology/Biochemical simulations"
    ],
    [
      "plos",
      "/Biology and life sciences/Microbiology/Medical microbiology/Microbial pathogens/Viral pathogens/Papillomaviruses/Human papillomavirus"
    ],
    [
      "plos",
      "/Biology and life sciences/Organisms/Viruses/DNA viruses/Papillomaviruses/Human papillomavirus"
    ],
    [
      "plos",
      "/Biology and life sciences/Organisms/Viruses/Viral pathogens/Papillomaviruses/Human papillomavirus"
    ],
    [
      "plos",
      "/Medicine and health sciences/Medical conditions/Infectious diseases/Sexually transmitted diseases/Human papillomavirus infection"
    ],
    [
      "plos",
      "/Medicine and health sciences/Medical conditions/Infectious diseases/Viral diseases/Human papillomavirus infection"
    ],
    [
      "plos",
      "/Medicine and health sciences/Oncology/Cancers and neoplasms/Head and neck cancers"
    ],
    [
      "plos",
      "/Medicine and health sciences/Oncology/Carcinogenesis"
    ],
    [
      "plos",
      "/Medicine and health sciences/Pathology and laboratory medicine/Pathogenesis/Host-pathogen interactions"
    ],
    [
      "plos",
      "/Medicine and health sciences/Pathology and laboratory medicine/Pathogens/Microbial pathogens/Viral pathogens/Papillomaviruses/Human papillomavirus"
    ],
    [
      "plos",
      "/Medicine and health sciences/Urology/Genitourinary infections/Human papillomavirus infection"
    ],
    [
      "plos",
      "/Physical sciences/Physics/Thermodynamics/Free energy"
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  "pdf_url": "https://journals.plos.org/plosone/article/file?id=10.1371/journal.pone.0359513&type=printable",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-09",
  "publisher": "Public Library of Science",
  "ris": "https://research.draconitic.com/paper/39cb4g4zg9a68.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:30Z",
      "native_id": "10.1371/journal.pone.0359513",
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      "url": "https://doi.org/10.1371/journal.pone.0359513"
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  "subjects": [
    {
      "field": "biology",
      "origin": "plos:computational biology",
      "subfield": "bioinformatics"
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    {
      "field": "medicine",
      "origin": "plos:infectious diseases",
      "subfield": "infectious-disease"
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    {
      "field": "medicine",
      "origin": "plos:cancers and neoplasms",
      "subfield": "oncology"
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  "title": "A dual-functional antiviral and anticancer peptide to target intricate host-pathogen interacting proteins of human papillomavirus associated with head and neck cancer",
  "title_text": "A dual-functional antiviral and anticancer peptide to target intricate host-pathogen interacting proteins of human papillomavirus associated with head and neck cancer",
  "type": "peer-reviewed",
  "updated_at": "2026-10-30T12:17:30Z",
  "url": "https://research.draconitic.com/paper/39cb4g4zg9a68",
  "venue": "PLOS One",
  "versions": []
}