{
  "abstract": "Background/Objectives: One of the major problems facing the medical world is cancer, which causes millions of deaths each year. Nitrogen-containing heterocycles appear to offer a potential solution to this problem. Thus, the present study aimed to synthesize and characterize-both physicochemically and biologically-the new compounds obtained by combining benzotriazole and 1,2,4-triazole scaffolds. Methods: Each of the four cell lines (HaCaT-human keratinocyte, A375-melanoma, A549-non-small cell lung cancer, and HT-29-colorectal adenocarcinoma) was treated for 48 h with concentrations ranging from 10 to 100 µM of the four compounds. After 48 h of treatment, changes in cell viability were assessed using the Alamar Blue assay. These findings were supplemented by microscopic analysis of metabolic changes, as well as alterations in the actin cytoskeleton and nuclei, using staining techniques. Results: The results showed that MG-1 (p-chlorophenyl-) and MG-3 (p-(N,N-dimethylamino)phenyl-) are the most active compounds in our study, with IC₅₀ values for each tumor line as follows: 75.43 ± 2.77, 77.15 ± 1.32, and 96.28 ± 1.72 μM in A375, A549, and HT-29 cells, and 78.97 ± 3.08, 56.78 ± 2.57, and 69.19 ± 3.97 μM, respectively. In HaCaT cells, IC₅₀ values remained above 100 μM for all four hybrids. In silico screening identified MEK1 as the most favorable target for the investigated series, while 100 ns molecular dynamics simulations and MM-GBSA analysis supported stable binding of MG-1 and MG-3, with predicted binding free energies of -54.83 and -40.70 kcal/mol, respectively. Conclusions: Even with a limited set of compounds, we can conclude that the biological effect observed in our study depended on both the cell line and the substituent attached to the aryl moiety. The results obtained for MG-1 and MG-3 suggest that these compounds may serve as suitable starting points for further structural optimization and investigation of the mechanisms of action.",
  "abstract_shown": true,
  "affiliations": [
    "Faculty of Pharmacy, \"Victor Babes\" University of Medicine and Pharmacy, Eftimie Murgu Square, No. 2, 300041 Timisoara, Romania.",
    "Research Center for Experimental Pharmacology and Drug Design (X-Pharm Design), \"Victor Babes\" University of Medicine and Pharmacy, Eftimie Murgu Square, No. 2, 300041 Timisoara, Romania.",
    "Faculty of Medicine, \"Victor Babes\" University of Medicine and Pharmacy, Eftimie Murgu Square, No. 2, 300041 Timisoara, Romania.",
    "Coriolan Dragulescu Institute of Chemistry, Romanian Academy, Bv. M. Viteazu, No. 24, 300223 Timisoara, Romania.",
    "Petru Poni Institute of Macromolecular Chemistry, 41A Aleea Gr. Ghica Vodă, 700487 Iaşi, Romania."
  ],
  "article_type": "research article",
  "arxiv": null,
  "author_total": 12,
  "authors": [
    {
      "affs": [
        0,
        1
      ],
      "name": "Gabriel Mardale",
      "orcid": "0009-0005-6889-7947"
    },
    {
      "affs": [
        2
      ],
      "name": "Victor Dumitrașcu"
    },
    {
      "affs": [
        0
      ],
      "name": "Raluca Pop",
      "orcid": "0000-0001-6795-0009"
    },
    {
      "affs": [
        2
      ],
      "name": "Catalin Dumitru"
    },
    {
      "affs": [
        2
      ],
      "name": "Delia Muntean",
      "orcid": "0000-0001-9100-4530"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Marius Mioc"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Alexandra Mioc",
      "orcid": "0000-0001-6459-2074"
    },
    {
      "affs": [
        0,
        3
      ],
      "name": "Bogdan-Ionuț Mara",
      "orcid": "0009-0001-6907-1857"
    },
    {
      "affs": [
        4
      ],
      "name": "Mihaela Balan-Porcarasu",
      "orcid": "0000-0001-8988-070X"
    },
    {
      "affs": [
        2
      ],
      "name": "Oana Budu"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Roxana Negrea-Ghiulai"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Codruța Șoica"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/38nr8hr8e29jw.bib",
  "cited_by": 1,
  "doi": "10.3390/ph19101591",
  "fulltext_url": "https://europepmc.org/articles/PMC13708708",
  "id": "38nr8hr8e29jw",
  "issns": [
    "1424-8247"
  ],
  "landing_url": "https://europepmc.org/article/MED/42943288",
  "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": [
    [
      "openalex",
      "1605|Synthesis and Characterization of Heterocyclic Compounds"
    ]
  ],
  "openalex": "W7220914770",
  "pdf_url": "https://europepmc.org/articles/PMC13708708?pdf=render",
  "pmcid": "PMC13708708",
  "pmid": "42943288",
  "published": "2026-10-08",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/38nr8hr8e29jw.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:22:24Z",
      "native_id": "MED:42943288",
      "source": "europepmc",
      "url": "https://europepmc.org/article/MED/42943288"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "openalex:1605|Synthesis and Characterization of Heterocyclic Compounds",
      "subfield": "organic"
    }
  ],
  "title": "In Vitro and In Silico Evaluation of the Antitumor Potential of New Benzotriazole-1,2,4-Triazole Hybrids.",
  "title_text": "In Vitro and In Silico Evaluation of the Antitumor Potential of New Benzotriazole-1,2,4-Triazole Hybrids.",
  "type": "peer-reviewed",
  "updated_at": "2026-10-30T12:22:24Z",
  "url": "https://research.draconitic.com/paper/38nr8hr8e29jw",
  "venue": "Pharmaceuticals (Basel, Switzerland)",
  "versions": []
}