Synthesis of Methylisoxazol‐5( 4H )‐One Derivatives Using an ʟ‐Proline‐Functionalized‐MMT Catalyst: Molecular Docking and Cancer Cell Line Cytotoxicity Studies

Abstract

Guided by green chemistry principles, an efficient and sustainable method for the synthesis of biologically relevant isoxazoles is developed using modified montmorillonite‐K10 (MMT) nanoclay as a heterogeneous catalyst. The catalyst exhibited good stability and reusability over five cycles, with minimal loss of activity (95%–88%). Furthermore, this catalyst was used in organic transformations for the synthesis of heterocycles proceeds at room temperature in ethyl lactate, a biodegradable green solvent. This protocol eliminated the use of hazardous solvents or energy‐intensive conditions; the use of heterogeneous catalysts also facilitated the reaction by enabling simple separation by filtration and minimizing work‐up, thereby increasing isolated yields. The synthesized methylisoxazol‐5( 4H )‐ones were subjected to 1 H NMR, 13 C NMR, and mass spectroscopy to validate the structures and were also evaluated for anticancer activity and molecular docking. The docking studies revealed strong specific interactions of derivatives docked against 1M17 within the active sites, consistent with their strong binding affinities. Compounds 4d, 4e, 4g, and 4i exhibited anticancer activity comparable to that of the standard drug against MCF‐7 and NCI‐H460 cell lines. This work presents a practical, environmentally benign, and scalable approach to synthesizing isoxazole frameworks of biological relevance.