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Molecules 2018, 23(1), 148; https://doi.org/10.3390/molecules23010148

Current NMR Techniques for Structure-Based Drug Discovery

1
Institute for Protein Research, Osaka University, Osaka 565-0871, Japan
2
Graduate School of Engineering, Yokohama National University, Yokohama 240-8501, Japan
*
Author to whom correspondence should be addressed.
Received: 27 October 2017 / Revised: 28 December 2017 / Accepted: 9 January 2018 / Published: 12 January 2018
(This article belongs to the Special Issue Recent Advances in Biomolecular NMR Spectroscopy)
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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. View Full-Text
Keywords: nuclear magnetic resonance (NMR); NMR-based fragment screening; NMR-based lead optimization; ligand-based NMR; protein-based NMR; fluorine-19 (19F) NMR; site-specific isotope labeling; protein-protein interaction (PPI) breaker/stabilizer nuclear magnetic resonance (NMR); NMR-based fragment screening; NMR-based lead optimization; ligand-based NMR; protein-based NMR; fluorine-19 (19F) NMR; site-specific isotope labeling; protein-protein interaction (PPI) breaker/stabilizer
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).
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Sugiki, T.; Furuita, K.; Fujiwara, T.; Kojima, C. Current NMR Techniques for Structure-Based Drug Discovery. Molecules 2018, 23, 148.

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