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Design, synthesis and cytotoxic assessment of new imidazo[1,2-a]pyridine containing isoxazole derivatives as potent anticancer agents: Insights from in silico molecular docking studies, ADME analysis
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DOI：10.1016/j.molstruc.2026.145941.png)
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Abstract
En 中文
A new series of imidazo[1,2-a]pyridine-isoxazole hybrids (5a-5o) was designed, synthesized, and structurally characterized using spectroscopic and analytical techniques. The anticancer potential of these compounds was evaluated by the MTT assay against two breast cancer cell lines, MCF7 and MDA-MB-231, along with the normal breast epithelial cell line MCF-10A. When compared with the standard drug Erlotinib, the synthesized derivatives exhibited moderate to excellent cytotoxic activity, with IC50 values ranging from 2.47 +/- 0.32 mu M to 33.12 +/- 0.38 mu M. In contrast, Erlotinib showed IC50 values of 4.85 +/- 0.31 mu M to 14.59 +/- 0.22 mu M. Among the tested compounds, derivatives 5j, 5k, and 5l demonstrated superior activity against both MCF7 and MDA-MB-231 cells. Additionally, in-silico Molecular docking, Molecular dynamics simulations and ADMET studies supported the experimental cytotoxicity results, highlighting favorable pharmacokinetic profiles of the newly synthesized molecules. Further, these substituted isoxazole-linked imidazo[1,2-a]pyridine hybrids represent promising scaffolds for the development of novel anticancer agents.
Keywords:
Anticancer activity
Isoxazole
Hydride compounds
ADME studies
Molecular docking
MD Simulations
Imidazo[1,2-a] pyridine
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4.7
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3.5W
Citations:
6.6W
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Cited Papers