Impact of Protein‐Polymer Interactions in the Antimicrobial Activity of Lysozyme/Poly(3,4‐ethylenedioxythiophene) Biocapacitors,ChemistrySelect

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Impact of Protein‐Polymer Interactions in the Antimicrobial Activity of Lysozyme/Poly(3,4‐ethylenedioxythiophene) Biocapacitors
ChemistrySelect ( IF 1.9 ) Pub Date : 2018-09-06 , DOI: 10.1002/slct.201801956
Jordi Triguero ₁ , David Zanuy ₁ , Carlos Alemán _{1,

2}

Affiliation

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.

中文翻译：

蛋白质-聚合物相互作用对溶菌酶/聚（3,4-乙烯二氧噻吩）生物电容器抗菌活性的影响

生物电容器通过将溶菌酶（LYZ）和聚（3,4-亚乙二氧基噻吩）（PEDOT）结合构建的结构保留了蛋白质的杀菌活性（将其封装在聚合物基质中），但当LYZ吸附到聚合物上时失去了抗菌性能。在这项工作中，我们使用原子分子动力学模拟来检验蛋白质，聚合物与相互作用对含LYZ的生物电容器的杀菌活性的影响。结果表明，氧化的PEDOT链在吸附的蛋白质上施加的各向异性力会引起小的结构变化，这些变化会局部影响活性中心，从而破坏了与抗菌机制相关的残基内部相互作用。相反，在带有LYZ封装的生物电容器中，各向同性聚合物····蛋白质相互作用不影响活性中心的稳定性。

更新日期：2018-09-06

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