Computer-aided Dereplication and Structure Elucidation of Natural Products at the University of Reims.
Fiche publication
Date publication
avril 2017
Journal
Molecular informatics
Auteurs
Membres identifiés du Cancéropôle Est :
Dr NUZILLARD Jean-Marc
Tous les auteurs :
Bakiri A, Plainchont B, de Paulo Emerenciano V, Reynaud R, Hubert J, Renault JH, Nuzillard JM
Lien Pubmed
Résumé
Natural product chemistry began in Reims, France, in a pharmacognosy research laboratory whose main emphasis was the isolation and identification of bioactive molecules, following the guidelines of chemotaxonomy. The structure elucidation of new compounds of steadily increasing complexity favored the emergence of methodological work in nuclear magnetic resonance. As a result, our group was the first to report the use of proton-detected heteronuclear chemical shift correlation spectra for the computer-assisted structure elucidation of small organic molecules driven by atom proximity relationships and without relying on databases. The early detection of known compounds appeared as a necessity in order to deal more efficiently with complex plant extracts. This goal was reached by an original combination of mixture fractionation by centrifugal partition chromatography, analysis by (13) C NMR, digital data reduction and alignment, hierarchical data clustering, and computer database search.
Mots clés
Artificial Intelligence, Computer-Assisted Structure Elucidation, Dereplication, Liquid Chromatography, NMR Spectroscopy
Référence
Mol Inform. 2017 Apr;: