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, Pasqualoto, Kerly Fernanda Mesquita, Da Silva Bolzani, Vanderlan [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/11449/219550
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; ΔHOX; and ΔHf) 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 productsAntioxidant activityMolecular modelingPhenolic compoundsReactive 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; ΔHOX; and ΔHf) were calculated. Considering the results from the calculated descriptors, the molecules 10a-f can be classified as having a higher antioxidant activity.Department of Pharmacy School of Pharmaceutical Sciences University of São Paulo, Av Prof. Lineu Prestes 580, Bl. 13, 05508-900 São Paulo-SPCentro de Ciências Aplicadas e Educação University Federal of Paraíba Campus IV, Litoral Norte, Rio Tinto-PBInstitute of Chemistry State University Júlio de Mesquita Filho, Rua Francisco Degni s/n, 14800-900 Araraquara-SPInstitute of Chemistry State University Júlio de Mesquita Filho, Rua Francisco Degni s/n, 14800-900 Araraquara-SPUniversidade de São Paulo (USP)University Federal of ParaíbaUniversidade Estadual Paulista (UNESP)Scotti, LucianaScotti, Marcus TulliusPasqualoto, Kerly Fernanda MesquitaDa Silva Bolzani, Vanderlan [UNESP]Ferreira, Elizabeth Igne2022-04-28T18:56:12Z2022-04-28T18:56:12Z2009-01-01info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article908-913http://dx.doi.org/10.1590/S0102-695X2009000600020Revista Brasileira de Farmacognosia, v. 19, n. 4, p. 908-913, 2009.0102-695Xhttp://hdl.handle.net/11449/21955010.1590/S0102-695X20090006000202-s2.0-77949530420Scopusreponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengRevista Brasileira de Farmacognosiainfo:eu-repo/semantics/openAccess2022-04-28T18:56:12Zoai:repositorio.unesp.br:11449/219550Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462024-08-05T13:41:27.439396Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false
dc.title.none.fl_str_mv Molecular physicochemical parameters predicting antioxidant activity of Brazilian natural products
title Molecular physicochemical parameters predicting antioxidant activity of Brazilian natural products
spellingShingle Molecular physicochemical parameters predicting antioxidant activity of Brazilian natural products
Scotti, Luciana
Antioxidant activity
Molecular modeling
Phenolic compounds
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
Pasqualoto, Kerly Fernanda Mesquita
Da Silva Bolzani, Vanderlan [UNESP]
Ferreira, Elizabeth Igne
author_role author
author2 Scotti, Marcus Tullius
Pasqualoto, Kerly Fernanda Mesquita
Da Silva Bolzani, Vanderlan [UNESP]
Ferreira, Elizabeth Igne
author2_role author
author
author
author
dc.contributor.none.fl_str_mv Universidade de São Paulo (USP)
University Federal of Paraíba
Universidade Estadual Paulista (UNESP)
dc.contributor.author.fl_str_mv Scotti, Luciana
Scotti, Marcus Tullius
Pasqualoto, Kerly Fernanda Mesquita
Da Silva Bolzani, Vanderlan [UNESP]
Ferreira, Elizabeth Igne
dc.subject.por.fl_str_mv Antioxidant activity
Molecular modeling
Phenolic compounds
topic Antioxidant activity
Molecular modeling
Phenolic compounds
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; ΔHOX; and ΔHf) 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 2009-01-01
2022-04-28T18:56:12Z
2022-04-28T18:56:12Z
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, v. 19, n. 4, p. 908-913, 2009.
0102-695X
http://hdl.handle.net/11449/219550
10.1590/S0102-695X2009000600020
2-s2.0-77949530420
url http://dx.doi.org/10.1590/S0102-695X2009000600020
http://hdl.handle.net/11449/219550
identifier_str_mv Revista Brasileira de Farmacognosia, v. 19, n. 4, p. 908-913, 2009.
0102-695X
10.1590/S0102-695X2009000600020
2-s2.0-77949530420
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv Revista Brasileira de Farmacognosia
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 908-913
dc.source.none.fl_str_mv Scopus
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_ 1808128265862250496

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