Mechanistic insights into the regio- and stereoselectivity of [3+2] cycloaddition reactions between N-methyl-phenylnitrone and trans-1-chloro-2-nitroethylene within the framework of molecular electron density theory

Sofiane Benmetir; Mohamed Chellegui; Lakhdar Benhamed; Raghad Mowafak Al-Mokhtar; Raad Nasrullah Salih; Muheb Algso; Jesus Vicente de Julián‐Ortiz; Haydar Mohammad‐Salim

doi:10.1039/d5nj01419k

January 1, 2025New Journal of Chemistry

Mechanistic insights into the regio- and stereoselectivity of [3+2] cycloaddition reactions between N-methyl-phenylnitrone and trans-1-chloro-2-nitroethylene within the framework of molecular electron density theory

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Key Points

The research aims to elucidate the mechanisms underlying regio- and stereoselectivity in the cycloaddition of specific compounds using molecular electron density theory.
Utilized molecular electron density theory (MEDT) to analyze the cycloaddition process.
Conducted molecular docking studies to support the findings regarding regio- and stereoselectivity.
Observed high ortho regioselectivity and endo stereoselectivity in the cycloaddition.
Findings suggest potential applications in colorectal cancer therapy.

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Implication

Shows high regio- and stereoselectivity in colorectal cancer therapy, suggesting novel intervention.

Abstract

The [3+2] cycloaddition of N -methyl-phenylnitrone and trans -1-chloro-2-nitroethylene reveals high ortho regioselectivity and endo stereoselectivity, supported by MEDT and molecular docking studies, suggesting potential for colorectal cancer therapy.

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Benmetir et al. (2025) studied this question.

synapsesocial.com/papers/6a086bda1e0fcf4a43e8c35e https://doi.org/10.1039/d5nj01419k

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Mechanistic insights into the regio- and stereoselectivity of [3+2] cycloaddition reactions between N-methyl-phenylnitrone and trans-1-chloro-2-nitroethylene within the framework of molecular electron density theory

Key Points

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Implication

Abstract

Discussion

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Mechanistic insights into the regio- and stereoselectivity of [3+2] cycloaddition reactions between N-methyl-phenylnitrone and trans-1-chloro-2-nitroethylene within the framework of molecular electron density theory

Key Points

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Implication

Abstract

Discussion

Cite This Study

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