Impact of protein-polymer interactions in the antimicrobial activity of lysozyme/poly(3,4-ethylenedioxythiophene) biocapacitors

Biocapacitors constructed by combining lysozyme (LYZ) and poly(3,4-ethylenedioxythiophene) (PEDOT) retained the bactericidal activity of the protein when this was encapsulated within the polymeric matrix but lost the antimicrobial behaviour when the LYZ was adsorbed onto the polymer. In this work we...

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Detalhes bibliográficos
Autores: Triguero Enguídanos, Jordi|||0000-0002-3861-5225, Zanuy Gomara, David|||0000-0001-7704-2178, Alemán Llansó, Carlos|||0000-0003-4462-6075
Tipo de documento: artigo
Data de publicação:2018
País:España
Recursos:Universitat Politècnica de Catalunya (UPC)
Repositório:UPCommons. Portal del coneixement obert de la UPC
Idioma:inglês
OAI Identifier:oai:upcommons.upc.edu:2117/122658
Acesso em linha:https://hdl.handle.net/2117/122658
https://dx.doi.org/10.1002/slct.201801956
Access Level:Acceso aberto
Palavra-chave:Adsorption
Conducting polymers
Molecular dynamics
Adsorption Conducting polymer Encapsulation Molecular dynamics Protein model
Adsorció
Polímers conductors
Dinàmica molecular
Àrees temàtiques de la UPC::Enginyeria química
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oai_identifier_str oai:upcommons.upc.edu:2117/122658
network_acronym_str ES
network_name_str España
repository_id_str
spelling Impact of protein-polymer interactions in the antimicrobial activity of lysozyme/poly(3,4-ethylenedioxythiophene) biocapacitorsTriguero Enguídanos, Jordi|||0000-0002-3861-5225Zanuy Gomara, David|||0000-0001-7704-2178Alemán Llansó, Carlos|||0000-0003-4462-6075AdsorptionConducting polymersMolecular dynamicsAdsorption Conducting polymer Encapsulation Molecular dynamics Protein modelAdsorcióPolímers conductorsDinàmica molecularÀrees temàtiques de la UPC::Enginyeria químicaBiocapacitors constructed by combining lysozyme (LYZ) and poly(3,4-ethylenedioxythiophene) (PEDOT) retained the bactericidal activity of the protein when this was encapsulated within the polymeric matrix but lost the antimicrobial behaviour when the LYZ was adsorbed onto the polymer. In this work we use atomistic Molecular Dynamics simulations to examine the influence of protein···polymer interactions in the bactericidal activity of LYZ-containing biocapacitors. Results show that the anisotropic forces exerted by oxidized PEDOT chains on the adsorbed protein induce small structural changes that locally affect at the active centre, breaking the intra-residue interactions associated with the antibacterial mechanism. Conversely, isotropic polymer···protein interactions in biocapacitors with encapsulated LYZ do not affect the stability of the active centre. These observations suggest that the strong repulsive or attractive forces between p-doped polymer chains and the positively or negatively charged LYZ residues, respectively, are the only ones responsible for the protein activity.Peer Reviewed20182018-09-0620182018-10-19journal articlehttp://purl.org/coar/resource_type/c_6501AMhttp://purl.org/coar/version/c_ab4af688f83e57aainfo:eu-repo/semantics/articleapplication/pdfhttps://hdl.handle.net/2117/122658https://dx.doi.org/10.1002/slct.201801956reponame:UPCommons. Portal del coneixement obert de la UPCinstname:Universitat Politècnica de Catalunya (UPC)Inglésengopen accesshttp://purl.org/coar/access_right/c_abf2info:eu-repo/semantics/openAccessoai:upcommons.upc.edu:2117/1226582026-05-27T15:37:01Z
dc.title.none.fl_str_mv Impact of protein-polymer interactions in the antimicrobial activity of lysozyme/poly(3,4-ethylenedioxythiophene) biocapacitors
title Impact of protein-polymer interactions in the antimicrobial activity of lysozyme/poly(3,4-ethylenedioxythiophene) biocapacitors
spellingShingle Impact of protein-polymer interactions in the antimicrobial activity of lysozyme/poly(3,4-ethylenedioxythiophene) biocapacitors
Triguero Enguídanos, Jordi|||0000-0002-3861-5225
Adsorption
Conducting polymers
Molecular dynamics
Adsorption Conducting polymer Encapsulation Molecular dynamics Protein model
Adsorció
Polímers conductors
Dinàmica molecular
Àrees temàtiques de la UPC::Enginyeria química
title_short Impact of protein-polymer interactions in the antimicrobial activity of lysozyme/poly(3,4-ethylenedioxythiophene) biocapacitors
title_full Impact of protein-polymer interactions in the antimicrobial activity of lysozyme/poly(3,4-ethylenedioxythiophene) biocapacitors
title_fullStr Impact of protein-polymer interactions in the antimicrobial activity of lysozyme/poly(3,4-ethylenedioxythiophene) biocapacitors
title_full_unstemmed Impact of protein-polymer interactions in the antimicrobial activity of lysozyme/poly(3,4-ethylenedioxythiophene) biocapacitors
title_sort Impact of protein-polymer interactions in the antimicrobial activity of lysozyme/poly(3,4-ethylenedioxythiophene) biocapacitors
dc.creator.none.fl_str_mv Triguero Enguídanos, Jordi|||0000-0002-3861-5225
Zanuy Gomara, David|||0000-0001-7704-2178
Alemán Llansó, Carlos|||0000-0003-4462-6075
author Triguero Enguídanos, Jordi|||0000-0002-3861-5225
author_facet Triguero Enguídanos, Jordi|||0000-0002-3861-5225
Zanuy Gomara, David|||0000-0001-7704-2178
Alemán Llansó, Carlos|||0000-0003-4462-6075
author_role author
author2 Zanuy Gomara, David|||0000-0001-7704-2178
Alemán Llansó, Carlos|||0000-0003-4462-6075
author2_role author
author
dc.subject.none.fl_str_mv Adsorption
Conducting polymers
Molecular dynamics
Adsorption Conducting polymer Encapsulation Molecular dynamics Protein model
Adsorció
Polímers conductors
Dinàmica molecular
Àrees temàtiques de la UPC::Enginyeria química
topic Adsorption
Conducting polymers
Molecular dynamics
Adsorption Conducting polymer Encapsulation Molecular dynamics Protein model
Adsorció
Polímers conductors
Dinàmica molecular
Àrees temàtiques de la UPC::Enginyeria química
description Biocapacitors constructed by combining lysozyme (LYZ) and poly(3,4-ethylenedioxythiophene) (PEDOT) retained the bactericidal activity of the protein when this was encapsulated within the polymeric matrix but lost the antimicrobial behaviour when the LYZ was adsorbed onto the polymer. In this work we use atomistic Molecular Dynamics simulations to examine the influence of protein···polymer interactions in the bactericidal activity of LYZ-containing biocapacitors. Results show that the anisotropic forces exerted by oxidized PEDOT chains on the adsorbed protein induce small structural changes that locally affect at the active centre, breaking the intra-residue interactions associated with the antibacterial mechanism. Conversely, isotropic polymer···protein interactions in biocapacitors with encapsulated LYZ do not affect the stability of the active centre. These observations suggest that the strong repulsive or attractive forces between p-doped polymer chains and the positively or negatively charged LYZ residues, respectively, are the only ones responsible for the protein activity.
publishDate 2018
dc.date.none.fl_str_mv 2018
2018-09-06
2018
2018-10-19
dc.type.none.fl_str_mv journal article
http://purl.org/coar/resource_type/c_6501
AM
http://purl.org/coar/version/c_ab4af688f83e57aa
dc.type.openaire.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv https://hdl.handle.net/2117/122658
https://dx.doi.org/10.1002/slct.201801956
url https://hdl.handle.net/2117/122658
https://dx.doi.org/10.1002/slct.201801956
dc.language.none.fl_str_mv Inglés
eng
language_invalid_str_mv Inglés
language eng
dc.rights.none.fl_str_mv open access
http://purl.org/coar/access_right/c_abf2
dc.rights.openaire.fl_str_mv info:eu-repo/semantics/openAccess
rights_invalid_str_mv open access
http://purl.org/coar/access_right/c_abf2
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.source.none.fl_str_mv reponame:UPCommons. Portal del coneixement obert de la UPC
instname:Universitat Politècnica de Catalunya (UPC)
instname_str Universitat Politècnica de Catalunya (UPC)
reponame_str UPCommons. Portal del coneixement obert de la UPC
collection UPCommons. Portal del coneixement obert de la UPC
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,300724

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