title: Quantum-chemical study on the bioactive conformation of epothilones.
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.
authors.affiliation: Departamento de Química Orgánica y Grupo de Química Teórica y Computacional, Facultad de Ciencias Químicas, Universidad de Concepción Casilla 160-C, Concepción, Chile. veronicajimenez@udec.cl
authors.forename: Verónica A
authors.initials: VA
authors.lastname: Jiménez
mesh_terms: D034261:Epothilones / Q000737:chemistry* / Q000378:metabolism; D005740:Gases / Q000737:chemistry; D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation; D011789:Quantum Theory; D013816:Thermodynamics; D014404:Tubulin / Q000378:metabolism; D014867:Water / Q000737:chemistry
chemical_list: D034261:Epothilones; D005740:Gases; D014404:Tubulin; D014867:Water; C093787:epothilone A