{
  "abstract": "A new one-step, multicomponent Mannich base reaction was developed between vanillin, 2-acetyl furan, and amine derivatives using p-TSA as a catalyst. Synthesized compounds ( 1–26 ) have been characterised using FT-IR, ¹ H NMR, ¹³ C NMR, GC–MS, and elemental analysis. These compounds were evaluated for cytotoxic activity, with doxorubicin as the control. Furthermore, molecular docking, density functional theory, ADME-T, and MD simulations were performed on the synthesized compounds. Compound 14 had a higher binding affinity (-10.3 kcal/mol) than doxorubicin (-7.3 kcal/mol) and other compounds. The pharmacokinetics of the newly synthesised derivatives were predicted using ADME analysis. According to the HOMO–LUMO study, compound 14 had a significant energy gap of 2.77 eV with an energy range of -8.027 eV and -5.258 eV. Simulations of the HER2 receptor (PDB ID: 5NQR) using compound 14 demonstrated stable binding, as evidenced by minimal fluctuations over 100 ns. After docking studies, compound 14 was evaluated for cytotoxicity activity against HepG-2 (IC ₅₀ = 29.07 μg/mL), HeLa (IC 50, = 34.13 μg/mL), and MCF-7 (IC 50, = 25.40 μg/mL) cell lines. Compound 14 was moderately active in MCF-7 (IC 50, = 25.40 μg/mL) compared with other cancer cell lines. In addition to blocking cancer cell invasion, compound 14 promotes apoptosis via mitochondrial-dependent apoptosis and reactive oxygen species (ROS) generation. As a result of the aforementioned findings, vanillin derivatives may suggest useful as anticancer drugs in the future.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": null,
  "author_total": 2,
  "authors": [
    {
      "name": "S. Abarna"
    },
    {
      "name": "D. Sangeetha",
      "orcid": "0000-0001-5834-9780"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/b4dtk9xg3f671.bib",
  "cited_by": 0,
  "doi": "10.1038/s41598-026-66917-z",
  "fulltext_url": null,
  "id": "b4dtk9xg3f671",
  "issns": [
    "2045-2322"
  ],
  "landing_url": "https://www.nature.com/articles/s41598-026-66917-z",
  "language": null,
  "licence": "CC-BY-4.0",
  "licence_label": "CC BY 4.0",
  "licence_source": "article",
  "licence_url": "https://creativecommons.org/licenses/by/4.0",
  "metadata_licence": null,
  "native_subjects": [
    [
      "openalex",
      "1605|Synthesis and biological activity"
    ]
  ],
  "openalex": "W7223681646",
  "pdf_url": "https://www.nature.com/articles/s41598-026-66917-z_reference.pdf",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-26",
  "publisher": "Springer Science and Business Media LLC",
  "ris": "https://research.draconitic.com/paper/b4dtk9xg3f671.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:34Z",
      "native_id": "10.1038/s41598-026-66917-z",
      "source": "crossref",
      "url": "https://www.nature.com/articles/s41598-026-66917-z"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "openalex:1605|Synthesis and biological activity",
      "subfield": "organic"
    }
  ],
  "title": "Discovery of novel vanillin-2-acetylfuran hybrids through integrated design, synthesis, computational studies, and in-vitro cytotoxic evaluation",
  "title_text": "Discovery of novel vanillin-2-acetylfuran hybrids through integrated design, synthesis, computational studies, and in-vitro cytotoxic evaluation",
  "type": "peer-reviewed",
  "updated_at": "2026-10-30T12:17:34Z",
  "url": "https://research.draconitic.com/paper/b4dtk9xg3f671",
  "venue": "Scientific Reports",
  "versions": []
}