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<p>Synthesis of novel <i>N-</i>imidazolyl-<i>Nʹ-</i>aryl urea via palladium-catalysed Buchwald cross-coupling reaction with substituted aryl halides in the presence of NaOBu<sup><i>t</i></sup> in toluene at 110&#xa0;°C under sealed condition is reported. The synthesized molecules were characterized by spectroscopic techniques and evaluated for their anticancer potential through integrated in silico and in vitro approaches. PASS prediction suggested kinase-related anticancer activity, while ADMET profiling indicated favourable pharmacokinetic and safety properties, supporting drug-like suitability. Molecular docking revealed strong binding affinities toward PDGFR, implying potential inhibitory effects. Cytotoxicity testing against the OVCAR3 ovarian cancer cell line using the MTT assay confirmed dose-dependent antiproliferative activity with certain derivatives showing effects comparable to the reference drug Doxorubicin, highlighting novel derivatives as promising candidates with measurable anticancer activity for further development.</p>

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Buchwald cross-coupling for synthesis of novel N-imidazolyl-N′-aryl ureas and application in bioassay: ADMET profiling, docking and cytotoxicity studies

  • 期刊论文

  • 发表日期：

    2026年3月30日

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  • Pradeep Kumar Pattanadara Siddappa,
  • Jeevan Chakravarthy Arakalagudu Satyanarayana,
  • Shriraksha Ananthamurthy,
  • Sunil Kumar

摘要

Synthesis of novel N-imidazolyl-Nʹ-aryl urea via palladium-catalysed Buchwald cross-coupling reaction with substituted aryl halides in the presence of NaOBut in toluene at 110 °C under sealed condition is reported. The synthesized molecules were characterized by spectroscopic techniques and evaluated for their anticancer potential through integrated in silico and in vitro approaches. PASS prediction suggested kinase-related anticancer activity, while ADMET profiling indicated favourable pharmacokinetic and safety properties, supporting drug-like suitability. Molecular docking revealed strong binding affinities toward PDGFR, implying potential inhibitory effects. Cytotoxicity testing against the OVCAR3 ovarian cancer cell line using the MTT assay confirmed dose-dependent antiproliferative activity with certain derivatives showing effects comparable to the reference drug Doxorubicin, highlighting novel derivatives as promising candidates with measurable anticancer activity for further development.