Quantum-chemical study on the bioactive conformation of epothilones

Resultado de la investigación: Article

6 Citas (Scopus)

Resumen

Herein, I report a DFT study on the bioactive conformation of epothilone A based on the analysis of 92 stable conformations of free and bound epothilone to a reduced model of tubulin receptor. The equilibrium structures and relative energies were studied using B3LYP and X3LYP functionals and the 6-31G(d) standard basis set, which was considered appropriate for the size of the systems under study. Calculated relative energies of free and bound epothilones led me to propose a new model for the bioactive conformation of epothilone A, which accounts for several structure-activity data.

Idioma originalEnglish
Páginas (desde-hasta)2176-2190
Número de páginas15
PublicaciónJournal of Chemical Information and Modeling
Volumen50
N.º12
DOI
EstadoPublished - 27 dic 2010

Huella dactilar

Epothilones
Conformations
energy
activity structure
Tubulin
Discrete Fourier transforms
epothilone A

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)
  • Computer Science Applications
  • Library and Information Sciences

Citar esto

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Quantum-chemical study on the bioactive conformation of epothilones. / Jiménez, Verónica A.

En: Journal of Chemical Information and Modeling, Vol. 50, N.º 12, 27.12.2010, p. 2176-2190.

Resultado de la investigación: Article

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AB - Herein, I report a DFT study on the bioactive conformation of epothilone A based on the analysis of 92 stable conformations of free and bound epothilone to a reduced model of tubulin receptor. The equilibrium structures and relative energies were studied using B3LYP and X3LYP functionals and the 6-31G(d) standard basis set, which was considered appropriate for the size of the systems under study. Calculated relative energies of free and bound epothilones led me to propose a new model for the bioactive conformation of epothilone A, which accounts for several structure-activity data.

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