Special Issue "NMR in the Drug Design"
Deadline for manuscript submissions: closed (15 December 2020) | Viewed by 20160
Interests: NMR spectroscopy; ligand–protein interactions; dynamic processes; molecular dynamics simulations; drug design
NMR spectroscopy has been widely applied in the early stages of drug discovery. It is especially suited to the structure-based approach in lead design strategies, as it is the most powerful method for studies of structure, dynamics, and the interaction of molecules in solution. With the development of cryogenic NMR probe technology, it has also become a high-throughput screening method, which is particularly powerful for the identification of the binding of low-affinity, low-molecular-mass fragments in fragment-based drug design. It is argued that in structure-based design, too many expectations has been placed on rigid molecular structures. Indeed, molecules are inherently flexible systems. Drug targets like proteins can undergo functionally relevant conformational transitions on a wide range of scales in time and space. Motions between thermally accessible protein conformational states can modify ligand binding sites, producing distinct chemical interactions between the ligand and the protein and thus affecting the ligand biological profile. The ligands possessing the potential for the development of new therapeutic agents are usually molecules of low-molecular weight with differing intrinsic flexibilities that can affect their binding interactions with drug targets. A great advantage of NMR spectroscopy is its ability to monitor and discriminate dynamic events on a broad range of time scales from fast (< ns) to slow (ms-s) internal motions without perturbing chemical and structural equilibria. Thus, NMR spectroscopy can provide atomic resolution insight with regard to both molecular structure and dynamics. Such combined structure-dynamic insight can improve the efficiency of structure-based design and accelerate the discovery of novel drugs.
The aim of this Special Issue is to attract contributions on all aspects of the application of NMR spectroscopy in the design and discovery of drug candidates, with special emphasis on the NMR studies addressing molecular flexibilities in relation to the biological profile of drug candidates or the druggability of targets.
Prof. Dr. Simona Golič Grdadolnik
Manuscript Submission Information
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- Ligand-based NMR
- Protein (target)-based NMR
- NMR screening
- Ligand-target interactions
- Molecular flexibility.