NMR ligand-based

Keywords Entry inhibitors Ligand-based NMR Noroviruses ... 

The ligand-based NMR studies on virus-ligand interactions published so far indicate that experimental conditions have to be chosen carefully, as described above. Once proper conditions are met, STD NMR lends itself especially well to systematic studies of ligand binding to viruses and VLPs. We are convinced that in the future the combination of ligand-based NMR experiments and X-ray crystallography will improve our understanding of viral entry mechanisms. 

In-house experience would suggest that the intersection of fragment hits from a ligand-based NMR and those from... 

Table I Advantages and disadvantages of target- and ligand-based NMR screening methods...

Dalvit C (2008) Theoretical analysis of the competition ligand-based NMR experiments and selected applications to fragment screening and binding constant measurements. Concepts Magn Reson A 32A 341-372... 

In fact, higher molecular-weight proteins enhance the observation of abinding event in a ligand-based NMR screen. All of these characteristics make ligand-based NMR screens a routinely used drug discovery technique. 

C. Dalvit, Theoretical Analysis of the Competition Ligand-Based NMR Experiments and Selected Applications to Fragment Screening and Binding Constant Measurements , Concepts Magn. Reson., A, 2008, 32A, 341. 

Ludwig C, Guenther UL. Ligand based NMR methods for drug discovery. Front. Biosci. 2009 14 4565-4574. 

Key words Fragment-based drug design, Ligand-based NMR, Hit identification, STD, STDD, NMR-based functional assay... 

Fig. 1 Ligand-based NMR methods for fragment library screening, (a) 1D H NMR controi spectrum of reference compound, (b) STD NMR spectrum of reference compound in the presence of the target protein. Only resonances of atoms which contact the protein are present in the STD spectrum (c) c-STD of reference compound and known competitor in the presence of the target protein. The STD signal of reference compound decreases because the known competitor with higher affinity displaces it from the binding site...

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