Quantum-chemical study on the bioactive conformation of epothilones

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6 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)2176-2190
Number of pages15
JournalJournal of Chemical Information and Modeling
Volume50
Issue number12
DOIs
Publication statusPublished - 27 Dec 2010

ASJC Scopus subject areas

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

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