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

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

Resultado de la investigación: Article

2 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 originalEnglish
Páginas (desde-hasta)239-243
Número de páginas5
PublicaciónChemical Physics Letters
Volumen516
N.º4-6
DOI
EstadoPublished - 18 nov 2011

Huella dactilar

Herbicides
herbicides
Computational chemistry
Quantum chemistry
computational chemistry
Molecular dynamics
Substitution reactions
Carbon
quantum chemistry
attack
substitutes
chemistry
molecular dynamics
carbon
rings
chlorimuron ethyl

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Citar esto

Jaña, Gonzalo A. ; Alderete, Joel B. ; Delgado, Eduardo J. / On the inhibition of AHAS by chlorimuron ethyl : A theoretical study. En: Chemical Physics Letters. 2011 ; Vol. 516, N.º 4-6. pp. 239-243.
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On the inhibition of AHAS by chlorimuron ethyl : A theoretical study. / Jaña, Gonzalo A.; Alderete, Joel B.; Delgado, Eduardo J.

En: Chemical Physics Letters, Vol. 516, N.º 4-6, 18.11.2011, p. 239-243.

Resultado de la investigación: Article

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