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. 2008 Mar 13;51(5):1469-73.
doi: 10.1021/jm7013452. Epub 2008 Feb 14.

Conformational preferences of natural and C3-modified epothilones in aqueous solution

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Conformational preferences of natural and C3-modified epothilones in aqueous solution

Máté Erdélyi et al. J Med Chem. .

Abstract

The conformational properties of the microtubule-stabilizing agent epothilone A ( 1a) and its 3-deoxy and 3-deoxy-2,3-didehydro derivatives 2 and 3 have been investigated in aqueous solution by a combination of NMR spectroscopic methods, Monte Carlo conformational searches, and NAMFIS calculations. The tubulin-bound conformation of epothilone A ( 1a), as previously proposed on the basis of solution NMR data, was found to represent a significant fraction of the ensemble of conformations present for the free ligands in aqueous solution.

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