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Structural Biology and NMR


Nuclear Magnetic Resonance (NMR) spectroscopy is a powerful tool for the study of structural biology, clinical research solutions, functional genomics, structure/activity relationships, drug discovery, macromolecule and small-molecule analysis. Our Structural Biology and NMR group focuses on the development and deployment of NMR protocols to support drug discovery projects, through a variety of methods. Our NMR team is highly experienced in both small molecule and macromolecule analysis. NMR can be deployed to provide you with a flexible toolkit throughout your project, including:

  • Structural, purity and stability checks;
  • Aggregation state analysis;
  • Determination of macromolecule 3D structure;
  • Protein/ligand interaction studies;
  • Chemical shift mapping;
  • Saturation-transfer difference (STD);
  • 2D or 3D triple-resonance NMR.

Biomolecular 3D structure

NMR can be used to study the 3D structure of biomolecules in solution under different conditions that mimic their physiological environment. We can use this technique to study biomolecules, from small peptides to large proteins and protein complexes. NMR is highly complementary to X-ray crystallography, and is unique in enabling the investigation of structural preferences of partially unfolded molecules. In the case of therapeutic peptides, it can guide the SAR by determining the structural propensity with atomic resolution.

Aggregation state analysis

Particularly in the field of therapeutic peptides, the aggregation state of a molecule can define its bioavailability and metabolic stability. In our NMR group, we can screen the propensity of drug candidates to aggregate in physiological conditions, and at dosing solution concentrations. NMR offers a robust and quick response, also characterizing the size of aggregates. This type of information is extremely important for a convenient formulation of the drug candidate.

Hit identification

SAR by NMR, as well as Fragment-based Drug Discovery (FBDD), are two very popular strategies to develop hits in the early phases of drug discovery. In both cases, NMR plays a central role. We have developed sound expertise in these fields that can be leveraged to jumpstart your drug discovery project, designing structures with better IP characteristics.

Hit validation and lead optimization

Through the use of chemical shift mapping and saturation transfer difference (STD) experiments we offer fast insights into the way a ligand interacts with its target, both in terms of binding site and binding mode. This information can be used to validate hits or during the lead optimization phase.

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