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

Erdélyi, Máté; Pfeiffer, Bernhard; Hauenstein, Kurt; Fohrer, Jörg; Gertsch, Jürg; Altmann, Karl-Heinz; Carlomagno, Teresa (2008). Conformational preferences of natural and C3-modified epothilones in aqueous solution. Journal of medicinal chemistry, 51(5), pp. 1469-73. Easton, Pa.: American Chemical Society 10.1021/jm7013452

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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.

Item Type:

Journal Article (Original Article)

Division/Institute:

04 Faculty of Medicine > Pre-clinic Human Medicine > Institute of Biochemistry and Molecular Medicine

UniBE Contributor:

Gertsch, Jürg

ISSN:

0022-2623

ISBN:

18271516

Publisher:

American Chemical Society

Language:

English

Submitter:

Factscience Import

Date Deposited:

04 Oct 2013 15:05

Last Modified:

04 May 2014 23:20

Publisher DOI:

10.1021/jm7013452

PubMed ID:

18271516

Web of Science ID:

000253784900041

URI:

https://boris.unibe.ch/id/eprint/28322 (FactScience: 120047)

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