Nature has historically proven to be the best chemist on earth and to ultimately protect its host by the synthesis of a potent chemical arsenal. This is reflected in the chemical complexity of an extract’s metabolite profile. Complexity however is in the eye of the beholder – in the world of chemistry we record complexity through the eyes of detectors linked to different analytical/chromatographic techniques. Today, natural product chemists profit from the tremendous advances in the application of analytical and separation techniques, including the introduction of mass spectrometry with increased resolution and accuracy, and high-field NMR instruments with increased sensitivity. Nevertheless, unraveling the metabolite profile for the targeted discovery of bioactive constituents remains a challenging task. Here, I will present and compare some recently developed strategies, which can be used to overcome complexity for the targeted identification of bioactive natural leads. This ranges from virtual screening for hit identification, high-performance thin-layer chromatography/bioautography to a recently in-house developed 1H NMR-MS-based biochemometric approach. The latter workflow which we named ELINA (Eliciting Nature’s Activities) detects chemical features that are positively (“hot”) and negatively (“cold”) correlated with bioactivity from complex mixtures prior to any isolation. Within one single fractionation step varying concentrations of constituents over several fractions are achieved. 1H NMR and LC-HRESIMS data of the obtained fractions are correlated to their bioactivity data using statistical heterocovariance analysis (HetCA). ELINA’s effectiveness will be demonstrated on most recent application examples.

Drug discovery form nature: How to cope with complexity

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.