CANPA: Computer-Assisted Natural Products Anticipation

Descripción del Articulo

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-Christo...

Descripción completa

Detalles Bibliográficos
Autores: Ramos, AEF, Pavesi, C, Litaudon, M, Dumontet, V, Poupon, E, Champy, P, Genta-Jouve, G, Beniddir, MA
Formato: artículo
Fecha de Publicación:2019
Institución:Consejo Nacional de Ciencia Tecnología e Innovación
Repositorio:CONCYTEC-Institucional
Lenguaje:inglés
OAI Identifier:oai:repositorio.concytec.gob.pe:20.500.12390/1167
Enlace del recurso:https://hdl.handle.net/20.500.12390/1167
https://doi.org/10.1021/acs.analchem.9b02216
Nivel de acceso:acceso abierto
Materia:structure elucidation
Chemical prospecting
Dereplication
Molecular Networking-Based Study
MetWork
Alkaloids
N-oxide
in silico metabolization
https://purl.org/pe-repo/ocde/ford#1.06.03
id CONC_d2e7c39a47d9a3955f25eb47dc5f41b7
oai_identifier_str oai:repositorio.concytec.gob.pe:20.500.12390/1167
network_acronym_str CONC
network_name_str CONCYTEC-Institucional
repository_id_str 4689
dc.title.none.fl_str_mv CANPA: Computer-Assisted Natural Products Anticipation
title CANPA: Computer-Assisted Natural Products Anticipation
spellingShingle CANPA: Computer-Assisted Natural Products Anticipation
Ramos, AEF
structure elucidation
Chemical prospecting
Dereplication
Molecular Networking-Based Study
MetWork
Alkaloids
N-oxide
in silico metabolization
https://purl.org/pe-repo/ocde/ford#1.06.03
title_short CANPA: Computer-Assisted Natural Products Anticipation
title_full CANPA: Computer-Assisted Natural Products Anticipation
title_fullStr CANPA: Computer-Assisted Natural Products Anticipation
title_full_unstemmed CANPA: Computer-Assisted Natural Products Anticipation
title_sort CANPA: Computer-Assisted Natural Products Anticipation
author Ramos, AEF
author_facet Ramos, AEF
Pavesi, C
Litaudon, M
Dumontet, V
Poupon, E
Champy, P
Genta-Jouve, G
Beniddir, MA
author_role author
author2 Pavesi, C
Litaudon, M
Dumontet, V
Poupon, E
Champy, P
Genta-Jouve, G
Beniddir, MA
author2_role author
author
author
author
author
author
author
dc.contributor.author.fl_str_mv Ramos, AEF
Pavesi, C
Litaudon, M
Dumontet, V
Poupon, E
Champy, P
Genta-Jouve, G
Beniddir, MA
dc.subject.none.fl_str_mv structure elucidation
topic structure elucidation
Chemical prospecting
Dereplication
Molecular Networking-Based Study
MetWork
Alkaloids
N-oxide
in silico metabolization
https://purl.org/pe-repo/ocde/ford#1.06.03
dc.subject.es_PE.fl_str_mv Chemical prospecting
Dereplication
Molecular Networking-Based Study
MetWork
Alkaloids
N-oxide
in silico metabolization
dc.subject.ocde.none.fl_str_mv https://purl.org/pe-repo/ocde/ford#1.06.03
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.
publishDate 2019
dc.date.accessioned.none.fl_str_mv 2024-05-30T23:13:38Z
dc.date.available.none.fl_str_mv 2024-05-30T23:13:38Z
dc.date.issued.fl_str_mv 2019
dc.type.none.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.uri.none.fl_str_mv https://hdl.handle.net/20.500.12390/1167
dc.identifier.doi.none.fl_str_mv https://doi.org/10.1021/acs.analchem.9b02216
dc.identifier.isi.none.fl_str_mv 484644800046
url https://hdl.handle.net/20.500.12390/1167
https://doi.org/10.1021/acs.analchem.9b02216
identifier_str_mv 484644800046
dc.language.iso.none.fl_str_mv eng
language eng
dc.relation.ispartof.none.fl_str_mv Analytical Chemistry
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv ACS Publications
publisher.none.fl_str_mv ACS Publications
dc.source.none.fl_str_mv reponame:CONCYTEC-Institucional
instname:Consejo Nacional de Ciencia Tecnología e Innovación
instacron:CONCYTEC
instname_str Consejo Nacional de Ciencia Tecnología e Innovación
instacron_str CONCYTEC
institution CONCYTEC
reponame_str CONCYTEC-Institucional
collection CONCYTEC-Institucional
repository.name.fl_str_mv Repositorio Institucional CONCYTEC
repository.mail.fl_str_mv repositorio@concytec.gob.pe
_version_ 1844882991356051456
spelling Publicationrp02718500rp03332600rp01953500rp03333600rp01955500rp01950500rp03334600rp01954500Ramos, AEFPavesi, CLitaudon, MDumontet, VPoupon, EChampy, PGenta-Jouve, GBeniddir, MA2024-05-30T23:13:38Z2024-05-30T23:13:38Z2019https://hdl.handle.net/20.500.12390/1167https://doi.org/10.1021/acs.analchem.9b02216484644800046This 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.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.Consejo Nacional de Ciencia, Tecnología e Innovación Tecnológica - ConcytecengACS PublicationsAnalytical Chemistryinfo:eu-repo/semantics/openAccessstructure elucidationChemical prospecting-1Dereplication-1Molecular Networking-Based Study-1MetWork-1Alkaloids-1N-oxide-1in silico metabolization-1https://purl.org/pe-repo/ocde/ford#1.06.03-1CANPA: Computer-Assisted Natural Products Anticipationinfo:eu-repo/semantics/articlereponame:CONCYTEC-Institucionalinstname:Consejo Nacional de Ciencia Tecnología e Innovacióninstacron:CONCYTEC#PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE#20.500.12390/1167oai:repositorio.concytec.gob.pe:20.500.12390/11672024-05-30 15:23:50.343http://purl.org/coar/access_right/c_14cbinfo:eu-repo/semantics/closedAccessmetadata only accesshttps://repositorio.concytec.gob.peRepositorio Institucional CONCYTECrepositorio@concytec.gob.pe#PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE#<Publication xmlns="https://www.openaire.eu/cerif-profile/1.1/" id="7af9731c-bdd8-42f5-8406-55fd4f9c0f3d"> <Type xmlns="https://www.openaire.eu/cerif-profile/vocab/COAR_Publication_Types">http://purl.org/coar/resource_type/c_1843</Type> <Language>eng</Language> <Title>CANPA: Computer-Assisted Natural Products Anticipation</Title> <PublishedIn> <Publication> <Title>Analytical Chemistry</Title> </Publication> </PublishedIn> <PublicationDate>2019</PublicationDate> <DOI>https://doi.org/10.1021/acs.analchem.9b02216</DOI> <ISI-Number>484644800046</ISI-Number> <Authors> <Author> <DisplayName>Ramos, AEF</DisplayName> <Person id="rp02718" /> <Affiliation> <OrgUnit> </OrgUnit> </Affiliation> </Author> <Author> <DisplayName>Pavesi, C</DisplayName> <Person id="rp03332" /> <Affiliation> <OrgUnit> </OrgUnit> </Affiliation> </Author> <Author> <DisplayName>Litaudon, M</DisplayName> <Person id="rp01953" /> <Affiliation> <OrgUnit> </OrgUnit> </Affiliation> </Author> <Author> <DisplayName>Dumontet, V</DisplayName> <Person id="rp03333" /> <Affiliation> <OrgUnit> </OrgUnit> </Affiliation> </Author> <Author> <DisplayName>Poupon, E</DisplayName> <Person id="rp01955" /> <Affiliation> <OrgUnit> </OrgUnit> </Affiliation> </Author> <Author> <DisplayName>Champy, P</DisplayName> <Person id="rp01950" /> <Affiliation> <OrgUnit> </OrgUnit> </Affiliation> </Author> <Author> <DisplayName>Genta-Jouve, G</DisplayName> <Person id="rp03334" /> <Affiliation> <OrgUnit> </OrgUnit> </Affiliation> </Author> <Author> <DisplayName>Beniddir, MA</DisplayName> <Person id="rp01954" /> <Affiliation> <OrgUnit> </OrgUnit> </Affiliation> </Author> </Authors> <Editors> </Editors> <Publishers> <Publisher> <DisplayName>ACS Publications</DisplayName> <OrgUnit /> </Publisher> </Publishers> <Keyword>structure elucidation</Keyword> <Keyword>Chemical prospecting</Keyword> <Keyword>Dereplication</Keyword> <Keyword>Molecular Networking-Based Study</Keyword> <Keyword>MetWork</Keyword> <Keyword>Alkaloids</Keyword> <Keyword>N-oxide</Keyword> <Keyword>in silico metabolization</Keyword> <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.</Abstract> <Access xmlns="http://purl.org/coar/access_right" > </Access> </Publication> -1
score 13.434648
CANPA: Computer-Assisted Natural Products Anticipation
Nota importante:
La información contenida en este registro es de entera responsabilidad de la institución que gestiona el repositorio institucional donde esta contenido este documento o set de datos. El CONCYTEC no se hace responsable por los contenidos (publicaciones y/o datos) accesibles a través del Repositorio Nacional Digital de Ciencia, Tecnología e Innovación de Acceso Abierto (ALICIA).

Ejemplares Similares