Applications of (19)F-NMR in Fragment-Based Drug Discovery.

Raymond S Norton, Eleanor W W Leung, Indu R Chandrashekaran, Christopher A MacRaild

Journal: Molecules (Basel, Switzerland) 2017;21(7):860

PMID: 27438818

Abstract

(19)F-NMR has proved to be a valuable tool in fragment-based drug discovery. Its applications include screening libraries of fluorinated fragments, assessing competition among elaborated fragments and identifying the binding poses of promising hits. By observing fluorine in both the ligand and the target protein, useful information can be obtained on not only the binding pose but also the dynamics of ligand-protein interactions. These applications of (19)F-NMR will be illustrated in this review with studies from our fragment-based drug discovery campaigns against protein targets in parasitic and infectious diseases.

Address: Medicinal Chemistry, Monash Institute of Pharmaceutical Sciences, Monash University, Parkville 3052, Australia. [email protected].; Medicinal Chemistry, Monash Institute of Pharmaceutical Sciences, Monash University, Parkville 3052, Australia. [email protected].; Medicinal Chemistry, Monash Institute of Pharmaceutical Sciences, Monash University, Parkville 3052, Australia. [email protected].; Medicinal Chemistry, Monash Institute of Pharmaceutical Sciences, Monash University, Parkville 3052, Australia. [email protected].

DOI: 10.3390/molecules21070860

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MeSH Terms: Antigens, Protozoan, Binding Sites, Drug Discovery, Fluorine-19 Magnetic Resonance Imaging, Ligands, Models, Molecular, Molecular Conformation, Molecular Docking Simulation, Molecular Dynamics Simulation, Protein Binding, Protein Interaction Domains and Motifs, Proteins, Quantitative Structure-Activity Relationship, Small Molecule Libraries