Conformational Analysis of Drugs by Nuclear Magnetic Resonance Spectroscopy

Conformational Analysis of Drugs by Nuclear Magnetic Resonance Spectroscopy [Pg.207]

NOESY/ROESY nuclear Overhauser enhancement spectroscopy [Pg.207]

Molecular Drug Properties. Measurement and Prediction. R. Mannhold (Ed.) Copyright 2008 Wiley-VCH Verlag GmbH Co. KGaA, Weinheim ISBN 978-3-527-317554 [Pg.207]

Nuclear magnetic resonance (NMR) spectroscopy is, next to X-ray diffraction, the most important method to elucidate molecular structures of small molecules up to large bio macromolecules. It is used as a routine method in every chemical laboratory and it is not the aim of this article to give a comprehensive review about NMR in structural analysis. We will concentrate here on liquid-state applications with respect to drugs or drug-like molecules to emphasize techniques for conformational analysis including recent developments in the field. [Pg.208]

Elucidation of the stereostructure - configuration and conformation - is the next step in structural analysis. Three main parameters are used to elucidate the stereochemistry. Scalar coupling constants (mainly vicinal couplings) provide informa-hon about dihedral bond angles within a structure. Another way to obtain this information is the use of cross-correlated relaxation (CCR), but this is rarely used for drug or drug-like molecules. [Pg.209]

I 9 Conformational Analysis of Drugs by Nuclear Magnetic Resonance Spectroscopy 9.1... [Pg.208]

Finally, Burkhard Luy, Andreas Frank and Horst Kessler discuss Conformational Analysis of Drugs by Nuclear Magnetic Resonance Spectroscopy . The determination and refinement of molecular conformations comprehends three main methods distance geometry (DG), molecular dynamics (MD) and simulated anneahng (SA). In principle, it is possible to exclusively make use of DG, MD or... [Pg.501]

B. Luy, A. O. Frank and H. Kessler, Conformational analysis of drugs by nuclear magnetic resonance spectroscopy, in Methods and Principles in Medicinal Chemistry, R. Mannhold, H. Kubinyi and G. Folkers, eds., Vol. 37, Wiley-VCH, Weinheim, 2008, p. 207. [Pg.225]

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