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Molecular physicochemical parameters predicting antioxidant activity of Brazilian natural products

dc.contributor.authorScotti, Luciana
dc.contributor.authorScotti, Marcus Tullius
dc.contributor.authorPasqualoto, Kerly Fernanda Mesquita
dc.contributor.authorDa Silva Bolzani, Vanderlan [UNESP]
dc.contributor.authorFerreira, Elizabeth Igne
dc.contributor.institutionUniversidade de São Paulo (USP)
dc.contributor.institutionUniversity Federal of Paraíba
dc.contributor.institutionUniversidade Estadual Paulista (UNESP)
dc.date.accessioned2022-04-28T18:56:12Z
dc.date.available2022-04-28T18:56:12Z
dc.date.issued2009-01-01
dc.description.abstractReactive 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.en
dc.description.affiliationDepartment of Pharmacy School of Pharmaceutical Sciences University of São Paulo, Av Prof. Lineu Prestes 580, Bl. 13, 05508-900 São Paulo-SP
dc.description.affiliationCentro de Ciências Aplicadas e Educação University Federal of Paraíba Campus IV, Litoral Norte, Rio Tinto-PB
dc.description.affiliationInstitute of Chemistry State University Júlio de Mesquita Filho, Rua Francisco Degni s/n, 14800-900 Araraquara-SP
dc.description.affiliationUnespInstitute of Chemistry State University Júlio de Mesquita Filho, Rua Francisco Degni s/n, 14800-900 Araraquara-SP
dc.format.extent908-913
dc.identifierhttp://dx.doi.org/10.1590/S0102-695X2009000600020
dc.identifier.citationRevista Brasileira de Farmacognosia, v. 19, n. 4, p. 908-913, 2009.
dc.identifier.doi10.1590/S0102-695X2009000600020
dc.identifier.issn0102-695X
dc.identifier.scopus2-s2.0-77949530420
dc.identifier.urihttp://hdl.handle.net/11449/219550
dc.language.isoeng
dc.relation.ispartofRevista Brasileira de Farmacognosia
dc.sourceScopus
dc.subjectAntioxidant activity
dc.subjectMolecular modeling
dc.subjectPhenolic compounds
dc.titleMolecular physicochemical parameters predicting antioxidant activity of Brazilian natural productsen
dc.typeArtigopt
dspace.entity.typePublication
unesp.campusUniversidade Estadual Paulista (UNESP), Instituto de Química, Araraquarapt

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