NMR for structural studies in drug discovery

Summary

A full understanding of the way a drug interacts with its receptor, and thus of its function, relies on a complete description of the intermolecular interactions at atomic resolution. Besides X-ray crystallography, only nuclear magnetic resonance spectroscopy can provide the required structural data. NMR descriptions of drug-receptor complexes range from the plain identification of regions of the drug surface that contact the receptor to full characterizations of the three-dimensional structure of the complexes. In addition, NMR can be used for the detection of multiple conformations, the characterization of the presence and functional role of water molecules, and the measurement of internal dynamic processes that govern the binding and the action of a drug.

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Billeter, M. NMR for structural studies in drug discovery. Perspectives in Drug Discovery and Design 3, 151–167 (1995). https://doi.org/10.1007/BF02174472

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Keywords

  • Water Molecule
  • Nuclear Magnetic Resonance
  • Functional Role
  • Dynamic Process
  • Intermolecular Interaction