O22 The key role of analytical sciences in the discovery and characterization of bioactives from food and nutraceuticals

Natural products are an important reservoir for the discovery of pharmacologically active drugs. Concomitantly, interest for natural products has gained importance in the food industry thanks to the better understanding of both absorption and metabolism of phytochemicals in humans. Current efforts are invested to develop functional foods and nutraceuticals demonstrating benefits on health maintenance. Advanced characterization of the contribution of natural matrices active constituents to the effect on health is a regulatory requirement. High-throughput screening assays are strategic to highlight potential activities but scarcely lead to univocal identification of bioactives present in complex natural matrices. Further identification of bioactives traditionally implies effort-intensive compound isolation prior to structural identification. Natural matrices complexity reduction upstream to biological screening using semi-preparative fractionation constitutes an elegant approach to narrow down the potentially active candidates. Additionally, analytical methods enabling for structural information without any isolation step are highly attractive. Exploration of the natural molecule chemical space benefits from both new analytical arsenal and cutting-edge data treatment approaches. Orthogonal separation techniques such as liquid and supercritical fluid chromatography push the boundaries of the amenable compounds domain. Hyphenated high-resolution mass spectrometry constitutes the fastest and most sensitive option to provide additional selectivity and information matrix constituents. “On-the-fly” acquisition of accurate mass, isotopic distribution and MS/MS fragmentation pattern helps to further refine the putative identity. Computational dereplication tools such as molecular networks considerably speed-up bioactives identification process. Finally, the new field of “biochemometrics” integrates both chemical and biological data establishing a link between natural extracts chemical profile and biological response.