Experimental evidence and molecular modeling of the interaction between hRSV-NS1 and quercetin

Detalhes bibliográficos
Autor(a) principal: Gomes, Deriane Elias [UNESP]
Data de Publicação: 2016
Outros Autores: Caruso, Ícaro Putinhon [UNESP], de Araujo, Gabriela Campos [UNESP], de Lourenço, Isabella Otenio [UNESP], de Melo, Fernando Alves [UNESP], Cornélio, Marinônio Lopes [UNESP], Fossey, Marcelo Andrés [UNESP], de Souza, Fátima Pereira [UNESP]
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UNESP
Texto Completo: http://dx.doi.org/10.1016/j.ijbiomac.2015.12.051
http://hdl.handle.net/11449/172365
Resumo: Human Respiratory Syncytial Virus is one of the major causes of acute respiratory infections in children, causing bronchiolitis and pneumonia. Non-Structural Protein 1 (NS1) is involved in immune system evasion, a process that contributes to the success of hRSV replication. This protein can act by inhibiting or neutralizing several steps of interferon pathway, as well as by silencing the hRSV ribonucleoproteic complex. There is evidence that quercetin can reduce the infection and/or replication of several viruses, including RSV. The aims of this study include the expression and purification of the NS1 protein besides experimental and computational assays of the NS1-quercetin interaction. CD analysis showed that NS1 secondary structure composition is 30% alpha-helix, 21% beta-sheet, 23% turn and 26% random coils. The melting temperature obtained through DSC analysis was around 56°C. FRET analysis showed a distance of approximately 19Å between the NS1 and quercetin. Fluorescence titration results showed that the dissociation constant of the NS1-quercetin interaction was around 10-6M. In thermodynamic analysis, the enthalpy and entropy balanced forces indicated that the NS1-quercetin interaction presented both hydrophobic and electrostatic contributions. The computational results from the molecular modeling for NS1 structure and molecular docking regarding its interaction with quercetin corroborate the experimental data.
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spelling Experimental evidence and molecular modeling of the interaction between hRSV-NS1 and quercetinFlavonoidsFluorescence spectroscopyHuman syncytial respiratory virusMolecular modelingNon structural protein 1QuercetinHuman Respiratory Syncytial Virus is one of the major causes of acute respiratory infections in children, causing bronchiolitis and pneumonia. Non-Structural Protein 1 (NS1) is involved in immune system evasion, a process that contributes to the success of hRSV replication. This protein can act by inhibiting or neutralizing several steps of interferon pathway, as well as by silencing the hRSV ribonucleoproteic complex. There is evidence that quercetin can reduce the infection and/or replication of several viruses, including RSV. The aims of this study include the expression and purification of the NS1 protein besides experimental and computational assays of the NS1-quercetin interaction. CD analysis showed that NS1 secondary structure composition is 30% alpha-helix, 21% beta-sheet, 23% turn and 26% random coils. The melting temperature obtained through DSC analysis was around 56°C. FRET analysis showed a distance of approximately 19Å between the NS1 and quercetin. Fluorescence titration results showed that the dissociation constant of the NS1-quercetin interaction was around 10-6M. In thermodynamic analysis, the enthalpy and entropy balanced forces indicated that the NS1-quercetin interaction presented both hydrophobic and electrostatic contributions. The computational results from the molecular modeling for NS1 structure and molecular docking regarding its interaction with quercetin corroborate the experimental data.Departamento de Fisica-Instituto de Biociencias Letras e Ciencias Exatas (IBILCE) Universidade Estadual Paulista Julio de Mesquita Filho (UNESP)-Campus de Sao Jose do Rio Preto-SP, Rua Cristovao Colombo, 2265Centro Multiusuario de Inovacao Biomolecular (CMIB)-IBILCE Universidade Estadual Paulista Julio de Mesquita Filho (UNESP)-Campus de Sao Jose do Rio Preto-SP, Rua Cristóvão Colombo, 2265Departamento de Fisica-Instituto de Biociencias Letras e Ciencias Exatas (IBILCE) Universidade Estadual Paulista Julio de Mesquita Filho (UNESP)-Campus de Sao Jose do Rio Preto-SP, Rua Cristovao Colombo, 2265Centro Multiusuario de Inovacao Biomolecular (CMIB)-IBILCE Universidade Estadual Paulista Julio de Mesquita Filho (UNESP)-Campus de Sao Jose do Rio Preto-SP, Rua Cristóvão Colombo, 2265Universidade Estadual Paulista (Unesp)Gomes, Deriane Elias [UNESP]Caruso, Ícaro Putinhon [UNESP]de Araujo, Gabriela Campos [UNESP]de Lourenço, Isabella Otenio [UNESP]de Melo, Fernando Alves [UNESP]Cornélio, Marinônio Lopes [UNESP]Fossey, Marcelo Andrés [UNESP]de Souza, Fátima Pereira [UNESP]2018-12-11T16:59:55Z2018-12-11T16:59:55Z2016-04-01info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article40-47application/pdfhttp://dx.doi.org/10.1016/j.ijbiomac.2015.12.051International Journal of Biological Macromolecules, v. 85, p. 40-47.1879-00030141-8130http://hdl.handle.net/11449/17236510.1016/j.ijbiomac.2015.12.0512-s2.0-849523332342-s2.0-84952333234.pdf4101562077663619331351133478398697689884160427700000-0002-4731-49770000-0002-8676-3150Scopusreponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengInternational Journal of Biological Macromolecules0,917info:eu-repo/semantics/openAccess2024-01-27T06:56:15Zoai:repositorio.unesp.br:11449/172365Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462024-08-06T00:05:01.587347Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false
dc.title.none.fl_str_mv Experimental evidence and molecular modeling of the interaction between hRSV-NS1 and quercetin
title Experimental evidence and molecular modeling of the interaction between hRSV-NS1 and quercetin
spellingShingle Experimental evidence and molecular modeling of the interaction between hRSV-NS1 and quercetin
Gomes, Deriane Elias [UNESP]
Flavonoids
Fluorescence spectroscopy
Human syncytial respiratory virus
Molecular modeling
Non structural protein 1
Quercetin
title_short Experimental evidence and molecular modeling of the interaction between hRSV-NS1 and quercetin
title_full Experimental evidence and molecular modeling of the interaction between hRSV-NS1 and quercetin
title_fullStr Experimental evidence and molecular modeling of the interaction between hRSV-NS1 and quercetin
title_full_unstemmed Experimental evidence and molecular modeling of the interaction between hRSV-NS1 and quercetin
title_sort Experimental evidence and molecular modeling of the interaction between hRSV-NS1 and quercetin
author Gomes, Deriane Elias [UNESP]
author_facet Gomes, Deriane Elias [UNESP]
Caruso, Ícaro Putinhon [UNESP]
de Araujo, Gabriela Campos [UNESP]
de Lourenço, Isabella Otenio [UNESP]
de Melo, Fernando Alves [UNESP]
Cornélio, Marinônio Lopes [UNESP]
Fossey, Marcelo Andrés [UNESP]
de Souza, Fátima Pereira [UNESP]
author_role author
author2 Caruso, Ícaro Putinhon [UNESP]
de Araujo, Gabriela Campos [UNESP]
de Lourenço, Isabella Otenio [UNESP]
de Melo, Fernando Alves [UNESP]
Cornélio, Marinônio Lopes [UNESP]
Fossey, Marcelo Andrés [UNESP]
de Souza, Fátima Pereira [UNESP]
author2_role author
author
author
author
author
author
author
dc.contributor.none.fl_str_mv Universidade Estadual Paulista (Unesp)
dc.contributor.author.fl_str_mv Gomes, Deriane Elias [UNESP]
Caruso, Ícaro Putinhon [UNESP]
de Araujo, Gabriela Campos [UNESP]
de Lourenço, Isabella Otenio [UNESP]
de Melo, Fernando Alves [UNESP]
Cornélio, Marinônio Lopes [UNESP]
Fossey, Marcelo Andrés [UNESP]
de Souza, Fátima Pereira [UNESP]
dc.subject.por.fl_str_mv Flavonoids
Fluorescence spectroscopy
Human syncytial respiratory virus
Molecular modeling
Non structural protein 1
Quercetin
topic Flavonoids
Fluorescence spectroscopy
Human syncytial respiratory virus
Molecular modeling
Non structural protein 1
Quercetin
description Human Respiratory Syncytial Virus is one of the major causes of acute respiratory infections in children, causing bronchiolitis and pneumonia. Non-Structural Protein 1 (NS1) is involved in immune system evasion, a process that contributes to the success of hRSV replication. This protein can act by inhibiting or neutralizing several steps of interferon pathway, as well as by silencing the hRSV ribonucleoproteic complex. There is evidence that quercetin can reduce the infection and/or replication of several viruses, including RSV. The aims of this study include the expression and purification of the NS1 protein besides experimental and computational assays of the NS1-quercetin interaction. CD analysis showed that NS1 secondary structure composition is 30% alpha-helix, 21% beta-sheet, 23% turn and 26% random coils. The melting temperature obtained through DSC analysis was around 56°C. FRET analysis showed a distance of approximately 19Å between the NS1 and quercetin. Fluorescence titration results showed that the dissociation constant of the NS1-quercetin interaction was around 10-6M. In thermodynamic analysis, the enthalpy and entropy balanced forces indicated that the NS1-quercetin interaction presented both hydrophobic and electrostatic contributions. The computational results from the molecular modeling for NS1 structure and molecular docking regarding its interaction with quercetin corroborate the experimental data.
publishDate 2016
dc.date.none.fl_str_mv 2016-04-01
2018-12-11T16:59:55Z
2018-12-11T16:59:55Z
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/10.1016/j.ijbiomac.2015.12.051
International Journal of Biological Macromolecules, v. 85, p. 40-47.
1879-0003
0141-8130
http://hdl.handle.net/11449/172365
10.1016/j.ijbiomac.2015.12.051
2-s2.0-84952333234
2-s2.0-84952333234.pdf
4101562077663619
3313511334783986
9768988416042770
0000-0002-4731-4977
0000-0002-8676-3150
url http://dx.doi.org/10.1016/j.ijbiomac.2015.12.051
http://hdl.handle.net/11449/172365
identifier_str_mv International Journal of Biological Macromolecules, v. 85, p. 40-47.
1879-0003
0141-8130
10.1016/j.ijbiomac.2015.12.051
2-s2.0-84952333234
2-s2.0-84952333234.pdf
4101562077663619
3313511334783986
9768988416042770
0000-0002-4731-4977
0000-0002-8676-3150
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv International Journal of Biological Macromolecules
0,917
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 40-47
application/pdf
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)
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