Combretastatin-A1 and derivatives: theoretical study of nonlinear optical properties

Detalhes bibliográficos
Autor(a) principal: B. S. Costa, Marconi
Data de Publicação: 2023
Tipo de documento: Artigo
Idioma: por
Título da fonte: Vetor (Online)
Texto Completo: https://periodicos.furg.br/vetor/article/view/15742
Resumo: The non-linear optical properties, the first (β) and second (γ) hyperpolarizabilities, of the natural antitumor drug Combretastatin-A1 and derivatives were investigated by electronic structure calculations. The results show that it is possible to increase the hyperpolarizabilities magnitudes of Combretastatin-A1 by introducing artifice that lead to changes in its structure (derivatives). The use of electron donor-acceptor groups and unsaturated bridges (rich in π-electrons) is a promising strategy. The chemometric analysis of structural and electronic parameters demonstrates that there is no direct relationship between the non-linear optical properties and the biological activity of Combretastatin-A1.
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spelling Combretastatin-A1 and derivatives: theoretical study of nonlinear optical propertiesCombretastatina-A1 e derivados: estudo teórico das propriedades ópticas não linearesCombretastatina-A1HiperpolarizabilidadesAtividade biológicanonlinear optical propertiessemi-empirical calculationschemometricCombretastatin A-1HyperpolarizabilitiesBiological activityThe non-linear optical properties, the first (β) and second (γ) hyperpolarizabilities, of the natural antitumor drug Combretastatin-A1 and derivatives were investigated by electronic structure calculations. The results show that it is possible to increase the hyperpolarizabilities magnitudes of Combretastatin-A1 by introducing artifice that lead to changes in its structure (derivatives). The use of electron donor-acceptor groups and unsaturated bridges (rich in π-electrons) is a promising strategy. The chemometric analysis of structural and electronic parameters demonstrates that there is no direct relationship between the non-linear optical properties and the biological activity of Combretastatin-A1.Através de cálculos de estrutura eletrônica, foram investigadas as propriedades ópticas não lineares, isto é, a primeira (β) e a segunda (γ) hiperpolarizabilidade, do fármaco natural antitumoral Combretastatina-A1 e derivados. Os resultados mostram que é possível incrementar as magnitudes das hiperpolarizabilidades da Combretastatina-A1 pela introdução de artifícios que levam a mudanças em sua estrutura (derivados). O uso de grupos doadores-receptores de elétrons e pontes insaturadas (ricas em elétrons π) constitui uma estratégia promissora. A análise quimiométrica de parâmetros estruturais e eletrônicos demonstra não haver relação direta entre as propriedades ópticas não lineares e a atividade biológica da Combretastatina-A1.Universidade Federal do Rio Grande2023-12-23info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionapplication/pdfhttps://periodicos.furg.br/vetor/article/view/1574210.14295/vetor.v33i2.15742VETOR - Journal of Exact Sciences and Engineering; Vol. 33 No. 2 (2023); 70-92VETOR - Revista de Ciências Exatas e Engenharias; v. 33 n. 2 (2023); 70-922358-34520102-7352reponame:Vetor (Online)instname:Universidade Federal do Rio Grande (FURG)instacron:FURGporhttps://periodicos.furg.br/vetor/article/view/15742/10481Copyright (c) 2023 VETOR - Revista de Ciências Exatas e Engenhariasinfo:eu-repo/semantics/openAccessB. S. Costa, Marconi2023-12-23T15:36:47Zoai:ojs.periodicos.furg.br:article/15742Revistahttps://periodicos.furg.br/vetorPUBhttps://periodicos.furg.br/vetor/oaigmplatt@furg.br2358-34520102-7352opendoar:2023-12-23T15:36:47Vetor (Online) - Universidade Federal do Rio Grande (FURG)false
dc.title.none.fl_str_mv Combretastatin-A1 and derivatives: theoretical study of nonlinear optical properties
Combretastatina-A1 e derivados: estudo teórico das propriedades ópticas não lineares
title Combretastatin-A1 and derivatives: theoretical study of nonlinear optical properties
spellingShingle Combretastatin-A1 and derivatives: theoretical study of nonlinear optical properties
B. S. Costa, Marconi
Combretastatina-A1
Hiperpolarizabilidades
Atividade biológica
nonlinear optical properties
semi-empirical calculations
chemometric
Combretastatin A-1
Hyperpolarizabilities
Biological activity
title_short Combretastatin-A1 and derivatives: theoretical study of nonlinear optical properties
title_full Combretastatin-A1 and derivatives: theoretical study of nonlinear optical properties
title_fullStr Combretastatin-A1 and derivatives: theoretical study of nonlinear optical properties
title_full_unstemmed Combretastatin-A1 and derivatives: theoretical study of nonlinear optical properties
title_sort Combretastatin-A1 and derivatives: theoretical study of nonlinear optical properties
author B. S. Costa, Marconi
author_facet B. S. Costa, Marconi
author_role author
dc.contributor.author.fl_str_mv B. S. Costa, Marconi
dc.subject.por.fl_str_mv Combretastatina-A1
Hiperpolarizabilidades
Atividade biológica
nonlinear optical properties
semi-empirical calculations
chemometric
Combretastatin A-1
Hyperpolarizabilities
Biological activity
topic Combretastatina-A1
Hiperpolarizabilidades
Atividade biológica
nonlinear optical properties
semi-empirical calculations
chemometric
Combretastatin A-1
Hyperpolarizabilities
Biological activity
description The non-linear optical properties, the first (β) and second (γ) hyperpolarizabilities, of the natural antitumor drug Combretastatin-A1 and derivatives were investigated by electronic structure calculations. The results show that it is possible to increase the hyperpolarizabilities magnitudes of Combretastatin-A1 by introducing artifice that lead to changes in its structure (derivatives). The use of electron donor-acceptor groups and unsaturated bridges (rich in π-electrons) is a promising strategy. The chemometric analysis of structural and electronic parameters demonstrates that there is no direct relationship between the non-linear optical properties and the biological activity of Combretastatin-A1.
publishDate 2023
dc.date.none.fl_str_mv 2023-12-23
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv https://periodicos.furg.br/vetor/article/view/15742
10.14295/vetor.v33i2.15742
url https://periodicos.furg.br/vetor/article/view/15742
identifier_str_mv 10.14295/vetor.v33i2.15742
dc.language.iso.fl_str_mv por
language por
dc.relation.none.fl_str_mv https://periodicos.furg.br/vetor/article/view/15742/10481
dc.rights.driver.fl_str_mv Copyright (c) 2023 VETOR - Revista de Ciências Exatas e Engenharias
info:eu-repo/semantics/openAccess
rights_invalid_str_mv Copyright (c) 2023 VETOR - Revista de Ciências Exatas e Engenharias
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Universidade Federal do Rio Grande
publisher.none.fl_str_mv Universidade Federal do Rio Grande
dc.source.none.fl_str_mv VETOR - Journal of Exact Sciences and Engineering; Vol. 33 No. 2 (2023); 70-92
VETOR - Revista de Ciências Exatas e Engenharias; v. 33 n. 2 (2023); 70-92
2358-3452
0102-7352
reponame:Vetor (Online)
instname:Universidade Federal do Rio Grande (FURG)
instacron:FURG
instname_str Universidade Federal do Rio Grande (FURG)
instacron_str FURG
institution FURG
reponame_str Vetor (Online)
collection Vetor (Online)
repository.name.fl_str_mv Vetor (Online) - Universidade Federal do Rio Grande (FURG)
repository.mail.fl_str_mv gmplatt@furg.br
_version_ 1797041760288899072

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