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Molecular physicochemical parameters predicting antioxidant activity of Brazilian natural products

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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.typeArtigo
dspace.entity.typePublication

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