K. Bleicher et al., DIFFUSION EDITED NMR - SCREENING COMPOUND MIXTURES BY AFFINITY NMR TODETECT BINDING LIGANDS TO VANCOMYCIN, Journal of organic chemistry, 63(23), 1998, pp. 8486-8490
Affinity NMR can be used to produce an edited NMR spectrum that identi
fies ligands that bind to vancomycin from solution mixtures containing
nonbinding molecules. The Diffusion EnCODEd Spectroscopy (DECODES) ex
periment performed directly on the same sample can be used to determin
e the: structure of the binding ligands without the need for a physica
l separation step. The all-D amino acid tetrapeptides DDFA and DDFS, k
nown Ligands for vancomycin, were identified in the presence of eight
nonbinding tetrapeptides. The bound-ligand signals in the two-dimensio
nal DECODES spectrum are readily identified by comparison with the spe
ctral patterns of the vancomycin cross-peaks in the 2D total correlati
on spectroscopy and correlation spectroscopy spectra. The screening of
solution mixtures of molecules for direct detection of molecular inte
ractions and structural identification of the interacting ligands prov
ides a powerful new tool to complement methods, such as affinity MS, w
hich rely on the physical separation of mixture components to identify
molecular interactions. The solution mixtures of compounds for screen
ing by affinity NMR could come from any source where the components ar
e in similar relative amounts, including synthesis by combinatorial ch
emistry methods.