Ultrafast Fragment Screening Using Photo-Hyperpolarized (CIDNP) NMR.

ABSTRACT: While nuclear magnetic resonance (NMR) is regarded as a reference in fragment-based drug design, its implementation in a high-throughput manner is limited by its lack of sensitivity resulting in long acquisition times and high micromolar sample concentrations. Several hyperpolarization approaches could, in principle, improve the sensitivity of NMR also in drug research. However, photochemically induced dynamic nuclear polarization (photo-CIDNP) is the only method that is directly applicable in aqueous solution and agile for scalable implementation using off-the-shelf hardware. With the use of photo-CIDNP, this work demonstrates the detection of weak binders in the millimolar affinity range using low micromolar concentrations down to 5 μM of ligand and 2 μM of target, thereby exploiting the

SUBMITTER: Torres F 

PROVIDER: S-EPMC10251509 | biostudies-literature | 2023 Jun

REPOSITORIES: biostudies-literature