Computational study of the mechanism and selectivity of [3 + 2] cycloaddition reactions between nitrone and carbodiimide leading to the formation of anticancer 1,2,4-oxadiazolidine compounds from a MEDT perspective

Abstract This study explores the reactivity and pharmaceutical potential of a novel anticancer compound, 1,2,4-oxadiazolidine, synthesized through the [3 + 2] cycloaddition (32CA) reaction between nitrone (1a) and carbodiimide (2a). The mechanism, investigated using Density Functional Theory (DFT) w...

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Principais autores:	Moulay Driss Mellaoui, Mohamed Moussaoui, Soukayna Baammi, Aaziz Jmiai, Rachid Benhida, Souad El Issami, Hanane Zejli, Rachid Daoud
Formato:	Artigo
Idioma:	Inglês
Publicado:	Nature Portfolio 2026-04-01
Series:	Scientific Reports
Assuntos:	DFT [2π + 3π] cycloaddition 1,2,4-oxadiazolidine MEDT ADMET Docking molecular
Acceso en liña:	https://doi.org/10.1038/s41598-026-47611-6
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