Two phytocompounds from Schinopsis brasiliensis show promising antiviral activity with multiples targets in Influenza A virus
Autor(a) principal: | |
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Data de Publicação: | 2021 |
Outros Autores: | , , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Anais da Academia Brasileira de Ciências (Online) |
Texto Completo: | http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0001-37652021000800707 |
Resumo: | Abstract Influenza A virus, the main flu agent, affects billions of people worldwide. Conventional treatments still present limitations related to drug-resistance and severe side effects. As a result, natural product-derived molecules have been increasingly investigated as prospect drug candidates. Therefore, the aim of this study was to investigate the possible anti-flu activity and to evaluate the toxicity and pharmacokinetic parameters, by in silico approaches, of the Schinopsis brasiliensis Engl. phytochemical compounds. Nine phytocompounds and six antiviral drugs (Amantadine, Umifenovir, Favipiravir, Nitazoxanide, Oseltamivir, Zanamivir) were selected for the analyses against four Influenza A proteins: neuraminidase, polymerase basic protein 2, hemagglutinin and M2 ion channel protein. The molecular docking, the predicted antiviral activity, the predicted toxicity and the pharmacokinetics investigations were conducted. The obtained results demonstrated that Syringaresinol and Cycloartenone display promising in silico antiviral activity (binding energy < 5.0 and ≥ 9.0 kcal/mol) and safety (low toxicity than commercial anti-flu drugs). Overall, this study corroborated the hypothesis that S. brasiliensis barks extract has a biological activity against Influenza A virus. Additionally, Syringaresinol and Cycloartenone have multiple targets in Influenza A virus and showed themselves as the most promising phytocompounds to be isolated and considered for the therapeutic arsenal against the flu. |
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Two phytocompounds from Schinopsis brasiliensis show promising antiviral activity with multiples targets in Influenza A virusBioinformaticsIn silico modelingnatural productspharmacokineticsprotein bindingAbstract Influenza A virus, the main flu agent, affects billions of people worldwide. Conventional treatments still present limitations related to drug-resistance and severe side effects. As a result, natural product-derived molecules have been increasingly investigated as prospect drug candidates. Therefore, the aim of this study was to investigate the possible anti-flu activity and to evaluate the toxicity and pharmacokinetic parameters, by in silico approaches, of the Schinopsis brasiliensis Engl. phytochemical compounds. Nine phytocompounds and six antiviral drugs (Amantadine, Umifenovir, Favipiravir, Nitazoxanide, Oseltamivir, Zanamivir) were selected for the analyses against four Influenza A proteins: neuraminidase, polymerase basic protein 2, hemagglutinin and M2 ion channel protein. The molecular docking, the predicted antiviral activity, the predicted toxicity and the pharmacokinetics investigations were conducted. The obtained results demonstrated that Syringaresinol and Cycloartenone display promising in silico antiviral activity (binding energy < 5.0 and ≥ 9.0 kcal/mol) and safety (low toxicity than commercial anti-flu drugs). Overall, this study corroborated the hypothesis that S. brasiliensis barks extract has a biological activity against Influenza A virus. Additionally, Syringaresinol and Cycloartenone have multiple targets in Influenza A virus and showed themselves as the most promising phytocompounds to be isolated and considered for the therapeutic arsenal against the flu.Academia Brasileira de Ciências2021-01-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0001-37652021000800707Anais da Academia Brasileira de Ciências v.93 suppl.4 2021reponame:Anais da Academia Brasileira de Ciências (Online)instname:Academia Brasileira de Ciências (ABC)instacron:ABC10.1590/0001-3765202120210964info:eu-repo/semantics/openAccessSETTE-DE-SOUZA,PEDRO HENRIQUECOSTA,MOAN J.F.ARAÚJO,FÁBIO A.C.ALENCAR,EVERTON N.AMARAL-MACHADO,LUCASeng2021-11-19T00:00:00Zoai:scielo:S0001-37652021000800707Revistahttp://www.scielo.br/aabchttps://old.scielo.br/oai/scielo-oai.php||aabc@abc.org.br1678-26900001-3765opendoar:2021-11-19T00:00Anais da Academia Brasileira de Ciências (Online) - Academia Brasileira de Ciências (ABC)false |
dc.title.none.fl_str_mv |
Two phytocompounds from Schinopsis brasiliensis show promising antiviral activity with multiples targets in Influenza A virus |
title |
Two phytocompounds from Schinopsis brasiliensis show promising antiviral activity with multiples targets in Influenza A virus |
spellingShingle |
Two phytocompounds from Schinopsis brasiliensis show promising antiviral activity with multiples targets in Influenza A virus SETTE-DE-SOUZA,PEDRO HENRIQUE Bioinformatics In silico modeling natural products pharmacokinetics protein binding |
title_short |
Two phytocompounds from Schinopsis brasiliensis show promising antiviral activity with multiples targets in Influenza A virus |
title_full |
Two phytocompounds from Schinopsis brasiliensis show promising antiviral activity with multiples targets in Influenza A virus |
title_fullStr |
Two phytocompounds from Schinopsis brasiliensis show promising antiviral activity with multiples targets in Influenza A virus |
title_full_unstemmed |
Two phytocompounds from Schinopsis brasiliensis show promising antiviral activity with multiples targets in Influenza A virus |
title_sort |
Two phytocompounds from Schinopsis brasiliensis show promising antiviral activity with multiples targets in Influenza A virus |
author |
SETTE-DE-SOUZA,PEDRO HENRIQUE |
author_facet |
SETTE-DE-SOUZA,PEDRO HENRIQUE COSTA,MOAN J.F. ARAÚJO,FÁBIO A.C. ALENCAR,EVERTON N. AMARAL-MACHADO,LUCAS |
author_role |
author |
author2 |
COSTA,MOAN J.F. ARAÚJO,FÁBIO A.C. ALENCAR,EVERTON N. AMARAL-MACHADO,LUCAS |
author2_role |
author author author author |
dc.contributor.author.fl_str_mv |
SETTE-DE-SOUZA,PEDRO HENRIQUE COSTA,MOAN J.F. ARAÚJO,FÁBIO A.C. ALENCAR,EVERTON N. AMARAL-MACHADO,LUCAS |
dc.subject.por.fl_str_mv |
Bioinformatics In silico modeling natural products pharmacokinetics protein binding |
topic |
Bioinformatics In silico modeling natural products pharmacokinetics protein binding |
description |
Abstract Influenza A virus, the main flu agent, affects billions of people worldwide. Conventional treatments still present limitations related to drug-resistance and severe side effects. As a result, natural product-derived molecules have been increasingly investigated as prospect drug candidates. Therefore, the aim of this study was to investigate the possible anti-flu activity and to evaluate the toxicity and pharmacokinetic parameters, by in silico approaches, of the Schinopsis brasiliensis Engl. phytochemical compounds. Nine phytocompounds and six antiviral drugs (Amantadine, Umifenovir, Favipiravir, Nitazoxanide, Oseltamivir, Zanamivir) were selected for the analyses against four Influenza A proteins: neuraminidase, polymerase basic protein 2, hemagglutinin and M2 ion channel protein. The molecular docking, the predicted antiviral activity, the predicted toxicity and the pharmacokinetics investigations were conducted. The obtained results demonstrated that Syringaresinol and Cycloartenone display promising in silico antiviral activity (binding energy < 5.0 and ≥ 9.0 kcal/mol) and safety (low toxicity than commercial anti-flu drugs). Overall, this study corroborated the hypothesis that S. brasiliensis barks extract has a biological activity against Influenza A virus. Additionally, Syringaresinol and Cycloartenone have multiple targets in Influenza A virus and showed themselves as the most promising phytocompounds to be isolated and considered for the therapeutic arsenal against the flu. |
publishDate |
2021 |
dc.date.none.fl_str_mv |
2021-01-01 |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0001-37652021000800707 |
url |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0001-37652021000800707 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
10.1590/0001-3765202120210964 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
text/html |
dc.publisher.none.fl_str_mv |
Academia Brasileira de Ciências |
publisher.none.fl_str_mv |
Academia Brasileira de Ciências |
dc.source.none.fl_str_mv |
Anais da Academia Brasileira de Ciências v.93 suppl.4 2021 reponame:Anais da Academia Brasileira de Ciências (Online) instname:Academia Brasileira de Ciências (ABC) instacron:ABC |
instname_str |
Academia Brasileira de Ciências (ABC) |
instacron_str |
ABC |
institution |
ABC |
reponame_str |
Anais da Academia Brasileira de Ciências (Online) |
collection |
Anais da Academia Brasileira de Ciências (Online) |
repository.name.fl_str_mv |
Anais da Academia Brasileira de Ciências (Online) - Academia Brasileira de Ciências (ABC) |
repository.mail.fl_str_mv |
||aabc@abc.org.br |
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1754302871219732480 |