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...
| Autores: | , , |
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| 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 |
| Resumo: | 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. |
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