Medina Predicts a New Era for Natural Products in Modern Drug Discovery. Here, the Organisation Discusses New Trends in Dereplication, Fractionation and Structural Elucidation

Additionally, MS/MS fragmentation used in combination with computational methods for predicting fragmentation patterns offers a robust alternative for the identification of molecules. Finally, the use of NMR via the hyphenated techniques HPLC-NMR or HPLCSPE-NMR offers a much more powerful tool for dereplication and is essential in some cases to undoubtedly establish the structure of a given compound. Integrated with UV and HRMS, data provides in most cases the definite answer for the dereplication of a given molecule, even if only a proton NMR spectrum has been acquired. The development of low volume NMR probes and cryoprobes over the last decade allows the acquisition of spectra with just micrograms of sample obtained by analytical or semi-preparative HPLC. The use of NMR diffusion ordered spectroscopy (DOSY) even allows the dereplication of molecules present in low complexity mixtures, eliminating the need to perform one or several time-consuming step(s) of chromatographic separation.