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CANPA: Computer-Assisted Natural Products Anticipation

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dc.contributor.author Ramos, AEF es_PE
dc.contributor.author Pavesi, C es_PE
dc.contributor.author Litaudon, M es_PE
dc.contributor.author Dumontet, V es_PE
dc.contributor.author Poupon, E es_PE
dc.contributor.author Champy, P es_PE
dc.contributor.author Genta-Jouve, G es_PE
dc.contributor.author Beniddir, MA es_PE
dc.date.accessioned 2024-05-30T23:13:38Z
dc.date.available 2024-05-30T23:13:38Z
dc.date.issued 2019
dc.description This work has been developed with the funding from Cienciactiva, an initiative of the National Council for Science, Technology and Technological Innovation (CONCYTEC) contract 239-2015-FONDECYT. This was also supported by the French ANR grant (ANR-15-CE29-0001). We express our thanks to Jean-Christophe Jullian (BioCIS) for performing the NMR analysis of the isolated compounds. We also thank Karine Leblanc (BioCIS) for her assistance in the preparative HPLC purifications. We are very grateful to North Province of New Caledonia and Falconbridge New Caledonia that have facilitated our field investigation.
dc.description.abstract Traditional natural products discovery workflows implying a combination of different targeting strategies, including structure- and/or bioactivity-based approaches, afford no information about new compound structures until late in the discovery pipeline. By integrating a MS/MS prediction module and a collaborative library of (bio)chemical transformations, we have developed a new platform, coined MetWork, that is capable of anticipating the structural identity of metabolites starting from any identified compound. In our quest to discover new monoterpene indole alkaloids, we demonstrate the utility of the MetWork platform by anticipating the structures of five previously undescribed sarpagine-like N-oxide alkaloids that have been targeted and isolated from the leaves of Alstonia balansae using a molecular networking-based dereplication strategy fueled by computer-generated annotations. This study constitutes the first example of nonpeptidic molecular networking-based natural product discovery workflow, in which the targeted structures were initially generated, and therefore anticipated by a computer prior to their isolation.
dc.description.sponsorship Consejo Nacional de Ciencia, Tecnología e Innovación Tecnológica - Concytec
dc.identifier.doi https://doi.org/10.1021/acs.analchem.9b02216
dc.identifier.isi 484644800046
dc.identifier.uri https://hdl.handle.net/20.500.12390/1167
dc.language.iso eng
dc.publisher ACS Publications
dc.relation.ispartof Analytical Chemistry
dc.rights info:eu-repo/semantics/openAccess
dc.subject structure elucidation
dc.subject Chemical prospecting es_PE
dc.subject Dereplication es_PE
dc.subject Molecular Networking-Based Study es_PE
dc.subject MetWork es_PE
dc.subject Alkaloids es_PE
dc.subject N-oxide es_PE
dc.subject in silico metabolization es_PE
dc.subject.ocde https://purl.org/pe-repo/ocde/ford#1.06.03
dc.title CANPA: Computer-Assisted Natural Products Anticipation
dc.type info:eu-repo/semantics/article
dspace.entity.type Publication
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