MEDT insights into the mechanism and selectivity of the (3 + 2) cycloaddition of (Z)-N-methyl-C-(2-furyl)-nitrone with but-2-ynedioic acid and the bioactivity of the reaction products

Q: What type of study is this?

This is a DFT calculations study (also classified as: Docking).

Mohamed Chellegui; Lakhdar Benhamed; Raad Nasrullah Salih; Ines Salhi; Sofiane Benmetir; Ali Ben Ahmed; Haydar Mohammad‐Salim; Jesús Vicente de Julián-Ortiz

doi:10.1039/d5ra04143k

January 1, 2025RSC AdvancesOpen Access

MEDT insights into the mechanism and selectivity of the (3 + 2) cycloaddition of (Z)-N-methyl-C-(2-furyl)-nitrone with but-2-ynedioic acid and the bioactivity of the reaction products

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Key Points

The study reveals that the cycloaddition reaction predominantly favors CA3-Z diastereoselectivity through a polar mechanism, enhancing selectivity.
DFT calculations demonstrate the one-step nature of the polar process in the reaction between nitrone and but-2-ynedioic acid.
Docking studies further illustrate that the products of this reaction have noteworthy bioactivity, suggesting future drug development applications.
This mechanistic insight may enable better understanding and optimization of similar cycloaddition reactions in medicinal chemistry.

Implication

(3 + 2) cycloaddition process shows CA3-Z diastereoselectivity with N-methyl furyl nitrone, indicating promising drug potential.

Abstract

DFT calculations reveal that the (3 + 2) cycloaddition between ( Z )- N -methyl furyl nitrone and but-2-ynedioic acid favors CA3-Z diastereoselectivity via a one-step polar process. Docking and predictions show promising drug potential.

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Cite This Study

Chellegui et al. (2025) studied this question.

synapsesocial.com/papers/68c198be9b7b07f3a061a670 https://doi.org/10.1039/d5ra04143k

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MEDT insights into the mechanism and selectivity of the (3 + 2) cycloaddition of (Z)-N-methyl-C-(2-furyl)-nitrone with but-2-ynedioic acid and the bioactivity of the reaction products

Key Points

Implication

Abstract

Discussion

Cite This Study

MEDT insights into the mechanism and selectivity of the (3 + 2) cycloaddition of (Z)-N-methyl-C-(2-furyl)-nitrone with but-2-ynedioic acid and the bioactivity of the reaction products

Key Points

Implication

Abstract

Discussion

Cite This Study

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