Título:
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Impact of protein-polymer interactions in the antimicrobial activity of lysozyme/poly(3,4-ethylenedioxythiophene) biocapacitors
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Autor/a:
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Triguero Enguídanos, Jordi; Zanuy Gomara, David; Alemán Llansó, Carlos
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Otros autores:
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Universitat Politècnica de Catalunya. Departament d'Enginyeria Química; Universitat Politècnica de Catalunya. IMEM-BRT- Innovation in Materials and Molecular Engineering - Biomaterials for Regenerative Therapies |
Abstract:
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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. |
Abstract:
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Peer Reviewed |
Materia(s):
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-Àrees temàtiques de la UPC::Enginyeria química -Adsorption -Conducting polymers -Molecular dynamics -Adsorption
Conducting polymer
Encapsulation
Molecular dynamics
Protein model -Adsorció -Polímers conductors -Dinàmica molecular |
Derechos:
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Tipo de documento:
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Artículo - Versión presentada Artículo |
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