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NDDP — Result In Brief

Project ID: 512077
Country: Netherlands

Dynamic structural characterisation of drug action

Structural information on protein-drug interaction is essential for the efficient design of drugs. European scientists optimised the application of nuclear magnetic resonance (NMR) technologies as a complementary tool for the design of effective drugs.
Dynamic structural characterisation of drug action
In the quest for new drugs, a cascade of different methods is employed in a synergistic and sequential manner. These methods include high-throughput synthesis and screening, biological assays, molecular biology, computational modelling, electron microscopy, X-ray crystallography (XC) and NMR spectroscopy. The latter two methods provide high-resolution structural information on the protein-drug interaction that is essential for understanding the precise function of the drug.

Despite the routine use of XC in almost all pharmaceutical companies, it faces significant limitations. NMR spectroscopy is a complementary and very promising technique that rapidly provides structural and dynamic information on the protein-drug complex at atomic resolution. Most importantly, NMR overcomes many of the limitations of XC, widening the number of protein-drug interactions that it is able to elucidate.

The EU-funded project ‘NMR tools for drug design validated on phosphatases’ (NDDP) aimed at the development of fast and integrated approaches for the structural characterisation of protein-drug interactions using cutting-edge NMR spectroscopy.

Researchers of NDDP exploited the complementary strength of XC and NMR for the exact structural and functional characterisation of dynamic drug-receptor interactions at atomic resolution. The resulting information provides an excellent input for the development and optimisation of rapid computer modelling strategies to predict drugs with the best interaction characteristics.

Phosphatases constitute an important class of drug targets with broad medical significance. NDPP researchers developed a pipeline that integrates XC, NMR screening and computational modelling for the efficient and rapid design of drugs that target phosphatases.

NDDP scientists pushed beyond the current barriers for technologies in targeted drug design. Improved, rapid and high-quality drug screening, accurate interaction and structure determination will enable the routine use of NMR for efficient drug design.

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