1. Current NMR Techniques for Structure-Based Drug Discovery
- Author
-
Toshimichi Fujiwara, Toshihiko Sugiki, Kyoko Furuita, and Chojiro Kojima
- Subjects
0301 basic medicine ,Materials science ,Magnetic Resonance Spectroscopy ,nuclear magnetic resonance (NMR) ,Pharmaceutical Science ,NMR-based lead optimization ,Fluorine-19 NMR ,Review ,010402 general chemistry ,01 natural sciences ,Analytical Chemistry ,lcsh:QD241-441 ,03 medical and health sciences ,lcsh:Organic chemistry ,Drug Discovery ,Sample preparation ,Physical and Theoretical Chemistry ,chemistry.chemical_classification ,ligand-based NMR ,site-specific isotope labeling ,Molecular Structure ,Drug discovery ,Biomolecule ,Organic Chemistry ,Proteins ,protein-protein interaction (PPI) breaker/stabilizer ,Combinatorial chemistry ,0104 chemical sciences ,NMR-based fragment screening ,fluorine-19 (19F) NMR ,030104 developmental biology ,Förster resonance energy transfer ,chemistry ,Pharmaceutical Preparations ,Chemistry (miscellaneous) ,Isotope Labeling ,Molecular Medicine ,Structure based ,protein-based NMR - Abstract
A variety of nuclear magnetic resonance (NMR) applications have been developed for structure-based drug discovery (SBDD). NMR provides many advantages over other methods, such as the ability to directly observe chemical compounds and target biomolecules, and to be used for ligand-based and protein-based approaches. NMR can also provide important information about the interactions in a protein-ligand complex, such as structure, dynamics, and affinity, even when the interaction is too weak to be detected by ELISA or fluorescence resonance energy transfer (FRET)-based high-throughput screening (HTS) or to be crystalized. In this study, we reviewed current NMR techniques. We focused on recent progress in NMR measurement and sample preparation techniques that have expanded the potential of NMR-based SBDD, such as fluorine NMR (19F-NMR) screening, structure modeling of weak complexes, and site-specific isotope labeling of challenging targets.
- Published
- 2017