Conformational search, structural analysis, vibrational properties, reactivity study and affinity towards DNA of the novel insecticide flonicamid

Autores
Corregidor, Pablo Fernando; Zígolo, María Antonela; Ottavianelli, Emilce Ethel
Año de publicación
2021
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
This work deals with the study of structural properties, vibrational analysis, and reactivity of the novel insecticide flonicamid. Eight different minimum energy conformers were found during a conformational search and subsequent geometry optimizations at different levels of theory. The analysis of the PES leads to eight zones of minimum energy due to the scan of selected dihedral angles, which agrees with the structure of the eight most stable conformers found in the conformational search. The vibrational analysis and a complete assignment of the vibrational modes were performed, evidencing a good correlation with the experimental reported data. Furthermore, to predict the reactivity of flonicamid, different descriptors were analyzed. Finally, results obtained from docking analysis suggested that due to the molecular interaction with a sequence of DNA, the possible carcinogenic effects of flonicamid and three of its most important metabolites must be evaluated experimentally.
Fil: Corregidor, Pablo Fernando. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Salta. Instituto de Investigaciones para la Industria Química. Universidad Nacional de Salta. Facultad de Ingeniería. Instituto de Investigaciones para la Industria Química; Argentina
Fil: Zígolo, María Antonela. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Salta. Instituto de Investigaciones para la Industria Química. Universidad Nacional de Salta. Facultad de Ingeniería. Instituto de Investigaciones para la Industria Química; Argentina
Fil: Ottavianelli, Emilce Ethel. Universidad Nacional de Salta. Facultad de Ciencias Exactas. Departamento de Informática; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Salta. Instituto de Investigaciones para la Industria Química. Universidad Nacional de Salta. Facultad de Ingeniería. Instituto de Investigaciones para la Industria Química; Argentina
Materia
CONFORMATIONAL SEARCH
DOCKING ANALYSIS
FLONICAMID
REACTIVITY STUDY
VIBRATIONAL ANALYSIS
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/174021
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Conformational search, structural analysis, vibrational properties, reactivity study and affinity towards DNA of the novel insecticide flonicamidCorregidor, Pablo FernandoZígolo, María AntonelaOttavianelli, Emilce EthelCONFORMATIONAL SEARCHDOCKING ANALYSISFLONICAMIDREACTIVITY STUDYVIBRATIONAL ANALYSIShttps://purl.org/becyt/ford/1.2https://purl.org/becyt/ford/1This work deals with the study of structural properties, vibrational analysis, and reactivity of the novel insecticide flonicamid. Eight different minimum energy conformers were found during a conformational search and subsequent geometry optimizations at different levels of theory. The analysis of the PES leads to eight zones of minimum energy due to the scan of selected dihedral angles, which agrees with the structure of the eight most stable conformers found in the conformational search. The vibrational analysis and a complete assignment of the vibrational modes were performed, evidencing a good correlation with the experimental reported data. Furthermore, to predict the reactivity of flonicamid, different descriptors were analyzed. Finally, results obtained from docking analysis suggested that due to the molecular interaction with a sequence of DNA, the possible carcinogenic effects of flonicamid and three of its most important metabolites must be evaluated experimentally.Fil: Corregidor, Pablo Fernando. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Salta. Instituto de Investigaciones para la Industria Química. Universidad Nacional de Salta. Facultad de Ingeniería. Instituto de Investigaciones para la Industria Química; ArgentinaFil: Zígolo, María Antonela. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Salta. Instituto de Investigaciones para la Industria Química. Universidad Nacional de Salta. Facultad de Ingeniería. Instituto de Investigaciones para la Industria Química; ArgentinaFil: Ottavianelli, Emilce Ethel. Universidad Nacional de Salta. Facultad de Ciencias Exactas. Departamento de Informática; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Salta. Instituto de Investigaciones para la Industria Química. Universidad Nacional de Salta. Facultad de Ingeniería. Instituto de Investigaciones para la Industria Química; ArgentinaElsevier Science2021-10-05info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/174021Corregidor, Pablo Fernando; Zígolo, María Antonela; Ottavianelli, Emilce Ethel; Conformational search, structural analysis, vibrational properties, reactivity study and affinity towards DNA of the novel insecticide flonicamid; Elsevier Science; Journal of Molecular Structure; 1241; 5-10-2021; 1-590022-2860CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://linkinghub.elsevier.com/retrieve/pii/S0022286021007614info:eu-repo/semantics/altIdentifier/doi/10.1016/j.molstruc.2021.130628info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:15:15Zoai:ri.conicet.gov.ar:11336/174021instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-29 10:15:15.307CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Conformational search, structural analysis, vibrational properties, reactivity study and affinity towards DNA of the novel insecticide flonicamid
title Conformational search, structural analysis, vibrational properties, reactivity study and affinity towards DNA of the novel insecticide flonicamid
spellingShingle Conformational search, structural analysis, vibrational properties, reactivity study and affinity towards DNA of the novel insecticide flonicamid
Corregidor, Pablo Fernando
CONFORMATIONAL SEARCH
DOCKING ANALYSIS
FLONICAMID
REACTIVITY STUDY
VIBRATIONAL ANALYSIS
title_short Conformational search, structural analysis, vibrational properties, reactivity study and affinity towards DNA of the novel insecticide flonicamid
title_full Conformational search, structural analysis, vibrational properties, reactivity study and affinity towards DNA of the novel insecticide flonicamid
title_fullStr Conformational search, structural analysis, vibrational properties, reactivity study and affinity towards DNA of the novel insecticide flonicamid
title_full_unstemmed Conformational search, structural analysis, vibrational properties, reactivity study and affinity towards DNA of the novel insecticide flonicamid
title_sort Conformational search, structural analysis, vibrational properties, reactivity study and affinity towards DNA of the novel insecticide flonicamid
dc.creator.none.fl_str_mv Corregidor, Pablo Fernando
Zígolo, María Antonela
Ottavianelli, Emilce Ethel
author Corregidor, Pablo Fernando
author_facet Corregidor, Pablo Fernando
Zígolo, María Antonela
Ottavianelli, Emilce Ethel
author_role author
author2 Zígolo, María Antonela
Ottavianelli, Emilce Ethel
author2_role author
author
dc.subject.none.fl_str_mv CONFORMATIONAL SEARCH
DOCKING ANALYSIS
FLONICAMID
REACTIVITY STUDY
VIBRATIONAL ANALYSIS
topic CONFORMATIONAL SEARCH
DOCKING ANALYSIS
FLONICAMID
REACTIVITY STUDY
VIBRATIONAL ANALYSIS
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.2
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv This work deals with the study of structural properties, vibrational analysis, and reactivity of the novel insecticide flonicamid. Eight different minimum energy conformers were found during a conformational search and subsequent geometry optimizations at different levels of theory. The analysis of the PES leads to eight zones of minimum energy due to the scan of selected dihedral angles, which agrees with the structure of the eight most stable conformers found in the conformational search. The vibrational analysis and a complete assignment of the vibrational modes were performed, evidencing a good correlation with the experimental reported data. Furthermore, to predict the reactivity of flonicamid, different descriptors were analyzed. Finally, results obtained from docking analysis suggested that due to the molecular interaction with a sequence of DNA, the possible carcinogenic effects of flonicamid and three of its most important metabolites must be evaluated experimentally.
Fil: Corregidor, Pablo Fernando. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Salta. Instituto de Investigaciones para la Industria Química. Universidad Nacional de Salta. Facultad de Ingeniería. Instituto de Investigaciones para la Industria Química; Argentina
Fil: Zígolo, María Antonela. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Salta. Instituto de Investigaciones para la Industria Química. Universidad Nacional de Salta. Facultad de Ingeniería. Instituto de Investigaciones para la Industria Química; Argentina
Fil: Ottavianelli, Emilce Ethel. Universidad Nacional de Salta. Facultad de Ciencias Exactas. Departamento de Informática; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Salta. Instituto de Investigaciones para la Industria Química. Universidad Nacional de Salta. Facultad de Ingeniería. Instituto de Investigaciones para la Industria Química; Argentina
description This work deals with the study of structural properties, vibrational analysis, and reactivity of the novel insecticide flonicamid. Eight different minimum energy conformers were found during a conformational search and subsequent geometry optimizations at different levels of theory. The analysis of the PES leads to eight zones of minimum energy due to the scan of selected dihedral angles, which agrees with the structure of the eight most stable conformers found in the conformational search. The vibrational analysis and a complete assignment of the vibrational modes were performed, evidencing a good correlation with the experimental reported data. Furthermore, to predict the reactivity of flonicamid, different descriptors were analyzed. Finally, results obtained from docking analysis suggested that due to the molecular interaction with a sequence of DNA, the possible carcinogenic effects of flonicamid and three of its most important metabolites must be evaluated experimentally.
publishDate 2021
dc.date.none.fl_str_mv 2021-10-05
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/174021
Corregidor, Pablo Fernando; Zígolo, María Antonela; Ottavianelli, Emilce Ethel; Conformational search, structural analysis, vibrational properties, reactivity study and affinity towards DNA of the novel insecticide flonicamid; Elsevier Science; Journal of Molecular Structure; 1241; 5-10-2021; 1-59
0022-2860
CONICET Digital
CONICET
url http://hdl.handle.net/11336/174021
identifier_str_mv Corregidor, Pablo Fernando; Zígolo, María Antonela; Ottavianelli, Emilce Ethel; Conformational search, structural analysis, vibrational properties, reactivity study and affinity towards DNA of the novel insecticide flonicamid; Elsevier Science; Journal of Molecular Structure; 1241; 5-10-2021; 1-59
0022-2860
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://linkinghub.elsevier.com/retrieve/pii/S0022286021007614
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.molstruc.2021.130628
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier Science
publisher.none.fl_str_mv Elsevier Science
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.070432

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