Pd-Catalysed [3 + 2]-cycloaddition towards the generation of bioactive bis-heterocycles/identification of COX-2 inhibitors via in silico analysis. Issue 23 (25th May 2022) - Sathish, Elagandhula
Abstract : Pd-catalysed [3 + 2] cycloaddition reaction of VECs and nitrile oxides to access bis-heterocycles was developed. In silico -based studies suggested interaction with COX receptors that may be corroborated biologically in the future. Abstract : In the current research, we envisaged the synthesis of bis-heterocycles containing the dihydroisoxazole ring by [3 + 2] cycloaddition of VECs (vinyl ethylene carbonates) and nitrile oxides, assisted by a Pd catalyst. Herein we explored hydroximoyl chlorides as versatile precursors for the in situ generation of nitrile oxides that were exploited to achieve the cycloaddition reaction on a vinyl group of VECs to generate bis-heterocycles. In silico -based studies of bis-heterocycles on the cyclooxygenase (COX) enzyme displayed selective COX-2 inhibition.