Pd-Catalysed [3 + 2]-cycloaddition towards the generation of bioactive bis-heterocycles/identification of COX-2 inhibitors via in silico analysis

Org Biomol Chem. 2022 Jun 15;20(23):4746-4752. doi: 10.1039/d2ob00467d.

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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Cycloaddition Reaction
  • Cyclooxygenase 2 Inhibitors* / pharmacology
  • Molecular Structure
  • Nitriles*
  • Oxides

Substances

  • Cyclooxygenase 2 Inhibitors
  • Nitriles
  • Oxides