Design, Synthesis, and Molecular Docking Studies of Triazolylpyridine and Triazolylpyridinylbenzofuran Hybrids as Potential EGFR Inhibitors

Abstract This study presents an innovative one‐pot multicomponent synthesis of novel triazolyl‐pyridine derivatives using phenacyl triazole, 3‐formylchromones, and ammonium acetate under In(OTf) 3 catalysis. These derivatives were further elaborated into triazolylpyridinylbenzofuran hybrids, combining multiple pharmacophores into a single scaffold. The method offers a green, efficient, and high‐yielding synthetic route. In silico studies assessed their therapeutic potential as epidermal growth factor receptor (EGFR) inhibitors. Remarkably, molecular docking revealed stronger binding affinity than Gefitinib , a standard lung cancer drug. These results position the synthesized hybrids as promising candidates for targeted anticancer therapy, meriting further biological investigation.