Conformational preferences of natural and C3-modified epothilones in aqueous solution
- PMID: 18271516
- DOI: 10.1021/jm7013452
Conformational preferences of natural and C3-modified epothilones in aqueous solution
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.
Publication types
MeSH terms
Substances
LinkOut - more resources
Full Text Sources
Miscellaneous
