NMR Spectroscopy in Drug Discovery Research
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Bioorganic Chemistry".
Deadline for manuscript submissions: closed (31 December 2023) | Viewed by 8720
Special Issue Editor
Interests: structural biology; NMR; drug discovery; conformational analysis of proteins and peptides; protein–protein interactions (PPIs); design and evaluation of PPI inhibitors; structure-based drug design; molecular modeling; docking; cancer
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Special Issue Information
Dear Colleagues,
NMR spectroscopy is an ideal technique to study target–ligand interactions that are at the basis of drug discovery research. Due to tremendous improvements, affecting both hardware and methodologies, including the introduction of fast NMR data acquisition, novel NMR screening routes for fragment-based drug discovery and development (FBDD) have been set up to identify small molecules binding to a specific target. During the past decade, FBDD has been applied to discover original ligands of various drug targets such as DNA, RNA, enzymes, membrane proteins, as well as intrinsically disordered proteins, thus proving itself as a promising drug discovery strategy. Fragment linking approaches for structure-based drug discovery, i.e., chemical linking of binding fragments, based on the knowledge of the structural details characterizing the target binding pocket, represent rational routes to generate new compounds interacting with higher affinity and selectivity with the chosen target.
A part from the traditional target-focused drug discovery, targeting protein–protein interactions (PPIs) is another interesting approach for drug development. Being the surface areas involved in protein–protein interactions often large and flat, peptides and peptidomimetics are ideal candidates to generate effective PPI modulators, as they can mimic the structural features of complex PPI interfaces. Techniques for the preparation of large NMR-oriented peptide libraries and original strategies for NMR-based drug development based on peptides have been established.
Nevertheless, the introduction of solid-state biomolecular NMR techniques has also made possible to observe drugs and ligands at their sites of action in membrane proteins. Another interesting aspect is that, similar to the in vitro NMR applications in drug development, NMR-based methods can also be employed to study target–compound interactions in living cells. In-cell NMR has already been implemented for compound screening and target engagement.
This Special Issue will be centered on the above presented topics and looks for contributions (communications, full papers, and reviews) related to the latest trends in NMR-based drug discovery research. In detail, this Special Issue intends to collect studies related to the development of novel NMR methods for screening libraries of compounds and investigating target–ligand interactions and more application-oriented works concerning with NMR-driven identification of compounds targeting specific targets or protein–protein interactions. Works conducted by integrating NMR data with those from other experimental techniques along with computational tools are highly welcome.
Dr. Marilisa Leone
Guest Editor
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Keywords
- Solution state NMR
- In cell NMR
- Solid state NMR
- NMR screening
- Fragment-based drug discovery
- SAR by NMR
- Ligand-based approaches
- Target-based approaches
- Protein–ligand interactions
- Peptides as drugs
- Epitope mapping
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