Molecular physicochemical parameters predicting antioxidant activity of Brazilian natural products

Detalhes bibliográficos
Autor(a) principal: Scotti, Luciana
Data de Publicação: 2009
Outros Autores: Scotti, Marcus Tullius, Mesquita Pasqualoto, Kerly Fernanda, Bolzani, Vanderlan da Silva [UNESP], Ferreira, Elizabeth Igne
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UNESP
Texto Completo: http://dx.doi.org/10.1590/S0102-695X2009000600020
http://hdl.handle.net/11449/26091
Resumo: Reactive oxygen species (ROS) are capable of oxidizing cellular proteins, nucleic acids and lipids, contributing to cellular aging, mutagenesis, carcinogenesis, coronary heart and neurodegenerative diseases. Free radicals-scavenging by phenolic compounds occurs by the transfer of one electron followed by the H-abstraction. In order to evaluate the antioxidant activity of a series of seventeen phenolic compounds extracted from Brazilian flora (Chimarrhis turbinata and Arrabidea samydoides), some physicochemical parameters (heat formation of the neutral, radical, and cationic compounds; orbitals' energies; ClogP;Delta H(OX); and Delta H(f)) were calculated. Considering the results from the calculated descriptors, the molecules 10a-f can be classified as having a higher antioxidant activity.
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spelling Molecular physicochemical parameters predicting antioxidant activity of Brazilian natural productsParâmetros físico-químicos na predição da atividade antioxidante de produtos naturais brasileirosMolecular modelingphenolic compoundsantioxidant activityReactive oxygen species (ROS) are capable of oxidizing cellular proteins, nucleic acids and lipids, contributing to cellular aging, mutagenesis, carcinogenesis, coronary heart and neurodegenerative diseases. Free radicals-scavenging by phenolic compounds occurs by the transfer of one electron followed by the H-abstraction. In order to evaluate the antioxidant activity of a series of seventeen phenolic compounds extracted from Brazilian flora (Chimarrhis turbinata and Arrabidea samydoides), some physicochemical parameters (heat formation of the neutral, radical, and cationic compounds; orbitals' energies; ClogP;Delta H(OX); and Delta H(f)) were calculated. Considering the results from the calculated descriptors, the molecules 10a-f can be classified as having a higher antioxidant activity.Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)Univ São Paulo, Sch Pharmaceut Sci, Dept Pharm, BR-05508900 São Paulo, BrazilUniversidade Federal da Paraíba (UFPB), Ctr Ciencias Aplicadas & Educ, Rio Tinto, PB, BrazilState Univ Julio de Mesquita Filho, Inst Chem, BR-14800900 Araraquara, SP, BrazilState Univ Julio de Mesquita Filho, Inst Chem, BR-14800900 Araraquara, SP, BrazilJohn Benjamins Publishing CompanyUniversidade de São Paulo (USP)Universidade Federal da Paraíba (UFPB)Universidade Estadual Paulista (Unesp)Scotti, LucianaScotti, Marcus TulliusMesquita Pasqualoto, Kerly FernandaBolzani, Vanderlan da Silva [UNESP]Ferreira, Elizabeth Igne2014-05-20T14:20:16Z2014-05-20T14:20:16Z2009-10-01info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article908-913application/pdfhttp://dx.doi.org/10.1590/S0102-695X2009000600020Revista Brasileira de Farmacognosia-brazilian Journal of Pharmacognosy. Amsterdam: John Benjamins Publishing Company, v. 19, n. 4, p. 908-913, 2009.0102-695Xhttp://hdl.handle.net/11449/26091S0102-695X2009000600020WOS:000275593200020S0102-695X2009000600020.pdf4484083685251673Web of Sciencereponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengRevista Brasileira de Farmacognosia-brazilian Journal of Pharmacognosy1.596info:eu-repo/semantics/openAccess2023-11-17T06:16:26Zoai:repositorio.unesp.br:11449/26091Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462024-08-05T18:00:16.524279Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false
dc.title.none.fl_str_mv Molecular physicochemical parameters predicting antioxidant activity of Brazilian natural products
Parâmetros físico-químicos na predição da atividade antioxidante de produtos naturais brasileiros
title Molecular physicochemical parameters predicting antioxidant activity of Brazilian natural products
spellingShingle Molecular physicochemical parameters predicting antioxidant activity of Brazilian natural products
Scotti, Luciana
Molecular modeling
phenolic compounds
antioxidant activity
title_short Molecular physicochemical parameters predicting antioxidant activity of Brazilian natural products
title_full Molecular physicochemical parameters predicting antioxidant activity of Brazilian natural products
title_fullStr Molecular physicochemical parameters predicting antioxidant activity of Brazilian natural products
title_full_unstemmed Molecular physicochemical parameters predicting antioxidant activity of Brazilian natural products
title_sort Molecular physicochemical parameters predicting antioxidant activity of Brazilian natural products
author Scotti, Luciana
author_facet Scotti, Luciana
Scotti, Marcus Tullius
Mesquita Pasqualoto, Kerly Fernanda
Bolzani, Vanderlan da Silva [UNESP]
Ferreira, Elizabeth Igne
author_role author
author2 Scotti, Marcus Tullius
Mesquita Pasqualoto, Kerly Fernanda
Bolzani, Vanderlan da Silva [UNESP]
Ferreira, Elizabeth Igne
author2_role author
author
author
author
dc.contributor.none.fl_str_mv Universidade de São Paulo (USP)
Universidade Federal da Paraíba (UFPB)
Universidade Estadual Paulista (Unesp)
dc.contributor.author.fl_str_mv Scotti, Luciana
Scotti, Marcus Tullius
Mesquita Pasqualoto, Kerly Fernanda
Bolzani, Vanderlan da Silva [UNESP]
Ferreira, Elizabeth Igne
dc.subject.por.fl_str_mv Molecular modeling
phenolic compounds
antioxidant activity
topic Molecular modeling
phenolic compounds
antioxidant activity
description Reactive oxygen species (ROS) are capable of oxidizing cellular proteins, nucleic acids and lipids, contributing to cellular aging, mutagenesis, carcinogenesis, coronary heart and neurodegenerative diseases. Free radicals-scavenging by phenolic compounds occurs by the transfer of one electron followed by the H-abstraction. In order to evaluate the antioxidant activity of a series of seventeen phenolic compounds extracted from Brazilian flora (Chimarrhis turbinata and Arrabidea samydoides), some physicochemical parameters (heat formation of the neutral, radical, and cationic compounds; orbitals' energies; ClogP;Delta H(OX); and Delta H(f)) were calculated. Considering the results from the calculated descriptors, the molecules 10a-f can be classified as having a higher antioxidant activity.
publishDate 2009
dc.date.none.fl_str_mv 2009-10-01
2014-05-20T14:20:16Z
2014-05-20T14:20:16Z
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://dx.doi.org/10.1590/S0102-695X2009000600020
Revista Brasileira de Farmacognosia-brazilian Journal of Pharmacognosy. Amsterdam: John Benjamins Publishing Company, v. 19, n. 4, p. 908-913, 2009.
0102-695X
http://hdl.handle.net/11449/26091
S0102-695X2009000600020
WOS:000275593200020
S0102-695X2009000600020.pdf
4484083685251673
url http://dx.doi.org/10.1590/S0102-695X2009000600020
http://hdl.handle.net/11449/26091
identifier_str_mv Revista Brasileira de Farmacognosia-brazilian Journal of Pharmacognosy. Amsterdam: John Benjamins Publishing Company, v. 19, n. 4, p. 908-913, 2009.
0102-695X
S0102-695X2009000600020
WOS:000275593200020
S0102-695X2009000600020.pdf
4484083685251673
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv Revista Brasileira de Farmacognosia-brazilian Journal of Pharmacognosy
1.596
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 908-913
application/pdf
dc.publisher.none.fl_str_mv John Benjamins Publishing Company
publisher.none.fl_str_mv John Benjamins Publishing Company
dc.source.none.fl_str_mv Web of Science
reponame:Repositório Institucional da UNESP
instname:Universidade Estadual Paulista (UNESP)
instacron:UNESP
instname_str Universidade Estadual Paulista (UNESP)
instacron_str UNESP
institution UNESP
reponame_str Repositório Institucional da UNESP
collection Repositório Institucional da UNESP
repository.name.fl_str_mv Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)
repository.mail.fl_str_mv
_version_ 1808128883435765760

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