{
  "abstract": "c-Myc, a key oncogene driving aggressive colorectal cancer (CRC), forms a heterodimer with transcription factor Max. This c-Myc–Max complex binds the conserved E -box sequence (CACGTG) to regulate target gene transcription. Disrupting c-Myc/Max dimerization thus represents a promising strategy to suppress c-Myc oncogenic activity. This study screened the ChemDiv library via structure-based virtual screening targeting the c-Myc/Max complex, followed by cellular evaluation of candidate compounds in CRC cell lines. Four compounds, 6069–0336, C201–1652, D144–0281, and E959–1030, were identified via structure-based virtual screening. Among these candidates, D144–0281 and E959–1030 were found to potentially suppress CRC cell viability, induce apoptosis, and downregulate c-Myc protein expression without affecting its mRNA transcription. Luciferase reporter assays and GST pull-down assays confirmed that the two compounds inhibit c-Myc transcriptional activity and disrupt c-Myc–Max binding. Molecular dynamics (MD) simulations and MM/GBSA binding free energy calculations further verified their strong binding affinity to the target and revealed their distinct interaction mechanisms. Compounds D144–0281 and E959–1030 are promising c-Myc/Max interaction inhibitors that warrant further investigation into their action mechanisms and in vivo anti-CRC activity evaluation.",
  "abstract_shown": true,
  "affiliations": [
    "Department of General Surgery, The First Affiliated Hospital of Soochow University, Suzhou, 215006, China; Department of General Surgery, Yancheng Third People's Hospital, The Sixth Affiliated Hospital of Nantong University, Yancheng, 224000, China",
    "Department of General Surgery, Yancheng Third People's Hospital, The Sixth Affiliated Hospital of Nantong University, Yancheng, 224000, China",
    "Department of General Surgery, The First Affiliated Hospital of Soochow University, Suzhou, 215006, China; Corresponding author."
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 6,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Zhilong Miao"
    },
    {
      "affs": [
        1
      ],
      "name": "Guokan Ge"
    },
    {
      "affs": [
        1
      ],
      "name": "Aishan Chen"
    },
    {
      "affs": [
        1
      ],
      "name": "Xiaobing Liu"
    },
    {
      "affs": [
        2
      ],
      "name": "Yuting Kuang"
    },
    {
      "affs": [
        0
      ],
      "name": "Hengfeng Cui"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/1jvfct4n7vd17.bib",
  "cited_by": 0,
  "doi": "10.1016/j.rechem.2026.103982",
  "fulltext_url": "http://www.sciencedirect.com/science/article/pii/S2211715626009562",
  "id": "1jvfct4n7vd17",
  "issns": [
    "2211-7156"
  ],
  "landing_url": "https://doi.org/10.1016/j.rechem.2026.103982",
  "language": "en",
  "licence": "CC-BY",
  "licence_label": "CC BY",
  "licence_source": "journal",
  "licence_url": "https://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "lcc",
      "QD1-999"
    ],
    [
      "openalex",
      "1703|Computational Drug Discovery Methods"
    ]
  ],
  "openalex": "W7222823732",
  "pdf_url": null,
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-30",
  "publisher": "Elsevier",
  "ris": "https://research.draconitic.com/paper/1jvfct4n7vd17.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T13:43:44Z",
      "native_id": "c5b2ddad1b7240749bbf069ecca8141a",
      "source": "doaj",
      "url": "https://doi.org/10.1016/j.rechem.2026.103982"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "lcc:QD1-999",
      "subfield": "general"
    }
  ],
  "title": "Integrated virtual screening and in vitro evaluation identify potential c-Myc/max complex inhibitors for colorectal cancer",
  "title_text": "Integrated virtual screening and in vitro evaluation identify potential c-Myc/max complex inhibitors for colorectal cancer",
  "type": "peer-reviewed",
  "updated_at": "2026-10-30T13:43:44Z",
  "url": "https://research.draconitic.com/paper/1jvfct4n7vd17",
  "venue": "Results in Chemistry",
  "versions": []
}