Structure Elucidation
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Structure Elucidation in Drug Development

Structure elucidation in drug development is the process of determining the chemical structure of a compound from the identification and characterisation of novel impurities, degradants and metabolites across raw materials, API, formulated products or biological matrices.

Within this, protein higher order structure (HOS) analysis is a key component in defining a biologic’s critical quality attributes (CQAs) and understanding the molecular structure of a protein.

Structure elucidation for organic compounds will often involve the use of nuclear magnetic resonance (NMR) spectroscopy. Other characterisation techniques include mass spectrometry, infrared spectroscopy and X-ray crystallography.

Single Crystal X-ray Diffraction is a technique that offers structure determination of chemical compounds and biological molecules. Detailed insight into the relationship between structure, function, and reactivity is crucial for the success of modern science. Single Crystal X-ray Diffraction (SC-XRD, SXRD, SCD) is one of the most powerful methods for generating this vital information and has thus become an essential tool for drug development.

Complete molecular confidence (CMC) is a concept for a fully-integrated NMR/LC-MS based solution optimally complemented by X-ray spectroscopy, supporting structure elucidation for small molecule characterisation and refined small molecule analysis. This is of particular benefit to synthetic chemists who are constantly seeking ways to simplify how they work.

Interactive NMR CMC software tools now move the workflow of structure elucidation from paper on to the screen, streamline and organise it – enabling both accomplished researchers and beginners to expedite the elucidation of unknown substances in diverse pharmaceutical applications.