Quantum-chemical study on the bioactive conformation of epothilones

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

Áreas temáticas de ASJC Scopus

  • Química (todo)
  • Ingeniería química (todo)
  • Informática aplicada
  • Biblioteconomía y ciencias de la información

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