Jean-Luc Wolfender, Adriano Rutz, Arnaud Gaudry, Luis Quiros Guerrero, Olivier Kirchhoffer, Louis-Félix Nothias, Emerson Ferreira Queiroz, Pierre-Marie Allard
School of Pharmaceutical Sciences, University of Geneva, CMU – Rue Michel Servet 1, 1211 Geneva 11, Switzerland
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The recent rapid innovations made in metabolite profiling and bioassays have begun to drive a change of paradigm in natural products research. Indeed, having at hand full or partial of structure of possibly all metabolites in given natural extract at different quantitative levels open the possibility to perform pharmacognosy studies from a more holistic perspective. The increasingly amount of accurate metabolome data that can be acquired on massive sample sets, notably through high resolution mass spectrometry data dependent MS/MS analyses (HRMS/MS), allows mapping of natural extracts at an unprecedented precision level [1]. While the acquisition of larger volumes of data is ongoing, contextualizing it is a lagging process and new initiative such as LOTUS contributes to this effort by linking chemical, taxonomical and bibliographical information [2] In this context we push forward our applications and further development of UHPLC-HRMS/MS Molecular network (MN) approaches [3] to provide enhanced annotation confidence level. We have recently built massive MN on natural extracts libraries, including thousands of plant and microorganism extracts. This allows the creation of virtual libraries of NPs through an advanced automated annotation pipeline. We are developing computational methods and structural-taxonomic libraries to navigate this massive chemical space in order to rationally identify valuable bioactive NPs to focus on. For their full chemical and pharmacological characterization, we then deploy an advanced workflow that allows precise targeted isolation based on metabolite profiling data. Different recent applications will illustrate these aspects and give future prospects in natural products research.
References
[1] J.L. Wolfender, J.M. Nuzillard, J.J.J. van der Hooft, J.H. Renault, Anal. Chem. 91 (2019) 704-742.
[2] A. Rutz, M. Sorokina, J. Galgonek, D. Mietchen, E. Willighagen, A. Gaudry, J.G. Graham, R. Stephan, R. Page, J. Vondrášek, C. Steinbeck, G.F. Pauli, J.L. Wolfender, J. Bisson, P.M. Allard, bioRxiv (2021) 2021.2002.2028.433265, DOI : 10.1101/2021.02.28.433265.
[3] A. Rutz, M. Dounoue-Kubo, S. Ollivier, J. Bisson, M. Bagheri, T. Saesong, S.N. Ebrahimi, K. Ingkaninan, J.L. Wolfender, P.M. Allard, Front. Plant Sci. 10 (2019) 1329.
Acknowledgements
The authors are grateful to Green Mission Pierre Fabre for establishing and sharing the unique library of extracts and the Swiss National Science Foundation (SNF N° CRSII5_189921 / 1).
