title: Experimental and computational study of the interaction of novel colchicinoids with a recombinant human αI/βI-tubulin heterodimer.
abstract: The binding free energies on human tubulin of selected colchicine and thiocolchicine compounds were determined. Two methods were used for the determination of binding free energies: one is based on theoretical prediction simulating the dissociation of the compound from tubulin using a series of molecular dynamics simulations, and the other method involves a series of experiments that measured the affinity of the compound on a synthetically expressed and purified tubulin protein using a spectrofluorometric technique.
authors.affiliation: Department of Oncology, University of Alberta, Edmonton, AB, Canada T6G 1Z2.
authors.forename: Jonathan Y
authors.initials: JY
authors.lastname: Mane
authors.forename: Valentyna
authors.initials: V
authors.lastname: Semenchenko
authors.forename: Rolando
authors.initials: R
authors.lastname: Perez-Pineiro
authors.forename: Philip
authors.initials: P
authors.lastname: Winter
authors.forename: David
authors.initials: D
authors.lastname: Wishart
authors.forename: Jack A
authors.initials: JA
authors.lastname: Tuszynski
mesh_terms: D001665:Binding Sites; D003078:Colchicine / Q000737:chemistry* / Q000378:metabolism; D019281:Dimerization; D006801:Humans; D007700:Kinetics; D062105:Molecular Docking Simulation; D011485:Protein Binding; D017434:Protein Structure, Tertiary; D011994:Recombinant Proteins / Q000096:biosynthesis / Q000737:chemistry / Q000235:genetics; D013050:Spectrometry, Fluorescence; D013816:Thermodynamics; D014404:Tubulin / Q000737:chemistry* / Q000235:genetics / Q000378:metabolism
chemical_list: D011994:Recombinant Proteins; D014404:Tubulin; D003078:Colchicine