On the inhibition of AHAS by chlorimuron ethyl: A theoretical study

Gonzalo A. Jaña, Joel B. Alderete, Eduardo J. Delgado

Resultado de la investigación: Contribución a una revistaArtículo

3 Citas (Scopus)

Resumen

The reaction between chlorimuron ethyl (CE) herbicide and the HEThDP - intermediate is addressed with the tools of computational chemistry, molecular dynamics and quantum chemistry, in order to check the postulated hypothesis that the inhibition of AHAS could proceed via a nucleophilic aromatic substitution reaction between HEThDP- and chlorimuron ethyl. The obtained results agree well with the empirical evidence for the inhibition process of AHAS by sulfonylureas, supporting the idea that the inhibition process could proceed by this via. It is also found that the nucleophilic attack of the Cα of the intermediate on the ipso carbon of the herbicide pyrimidinic ring is the rate-limiting step.

Idioma originalInglés
Páginas (desde-hasta)239-243
Número de páginas5
PublicaciónChemical Physics Letters
Volumen516
N.º4-6
DOI
EstadoPublicada - 18 nov 2011

Áreas temáticas de ASJC Scopus

  • Física y astronomía (todo)
  • Química física y teórica

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