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Experimental and Computational Study of the Interaction of Novel Colchicinoids with a Recombinant Human α I /β I ‐Tubulin Heterodimer
Author(s) -
Mane Jonathan Y.,
Semenchenko Valentyna,
PerezPineiro Rolando,
Winter Philip,
Wishart David,
Tuszynski Jack A.
Publication year - 2013
Publication title -
chemical biology and drug design
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.59
H-Index - 77
eISSN - 1747-0285
pISSN - 1747-0277
DOI - 10.1111/cbdd.12132
Subject(s) - tubulin , recombinant dna , chemistry , molecular dynamics , colchicine , dissociation (chemistry) , biophysics , microtubule , stereochemistry , biochemistry , computational chemistry , biology , microbiology and biotechnology , organic chemistry , genetics , gene
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.