Applications of Nuclear Magnetic Resonance Spectroscopy in Drug Discovery
核磁共振波谱在药物发现中的应用

Nuclear magnetic resonance (NMR) spectroscopy is often valued for its ability to shed light on molecular structure, but its greatest potential in drug discovery probably lies in the information it can reveal about molecular interactions at atomic level. The NMR parameters of the atoms in a compound, such as chemical shift, diffusion coefficient and relaxation time, are highly sensitive to the chemical environment surrounding them. Measuring these parameters therefore can provide information on whether a small molecule binds to a target protein or nucleic acid, and what are the interacting parts of the small molecule and the macromolecular target. The NMR approaches can be used to validate ligand binding and/or to identify potential ligands in the mixtures of compounds. In the last decade, the ability of NMR spectroscopy as a tool to monitor intermolecular interactions in drug discovery has been increasingly appreciated in both academia and industry. In this perspective, we highlight some major applications of NMR in drug discovery in this review article, with focus on hit screening.