Theoretical design of molecularly imprinted polymers based on polyaniline and polypyrrole for detection of tryptophan,Molecular Systems Design & Engineering

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Theoretical design of molecularly imprinted polymers based on polyaniline and polypyrrole for detection of tryptophan
Molecular Systems Design & Engineering ( IF 3.2 ) Pub Date : 2020-09-30 , DOI: 10.1039/d0me00089b
Gintautas Bagdžiūnas _{1,

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Affiliation

Creation of molecularly imprinted polymers (MIPs) as supramolecular systems with tailor-made binding sites complementary to template molecules in shape, size and functional groups is an important task for the analytical, physical and theoretical chemistries. However, the knowledge available on the theoretical study of MIPs as host–guest recognition systems is limited. In this study, combined Monte Carlo and density functional theory methods were applied to study the polypyrrole and polyaniline-based MIPs for detection of L-tryptophan. Moreover, the reduced, oxidised and protonated forms of polypyrrole and polyaniline were employed for theoretical simulations. Flexibility, charge density of these polymer chains and intermolecular interactions between the hosts and L-tryptophan as a guest were evaluated. Based on these theoretical computations, insights into the applications of piezoelectric and electrochemical sensors for these MIPs were submitted. This low computational cost method is extremely promising to provide evidence of the formation of MIPs and to reveal their properties. Finally, the remaining challenges and future perspectives to accelerate the development in silico of similar MIPs with a wide range of applications have been introduced.

中文翻译：

用于检测色氨酸的基于聚苯胺和聚吡咯的分子印迹聚合物的理论设计

具有超分子体系的分子印迹聚合物（MIP）的创建具有量身定制的结合位点，可与形状，大小和官能团的模板分子互补，这对于分析，物理和理论化学而言是一项重要任务。但是，关于作为宿主-客体识别系统的MIP的理论研究可用的知识是有限的。在这项研究中，结合蒙特卡罗和密度泛函理论方法用于研究聚吡咯和基于聚苯胺的MIPs检测L-色氨酸。此外，聚吡咯和聚苯胺的还原，氧化和质子化形式用于理论模拟。这些聚合物链的柔韧性，电荷密度以及主体与L之间的分子间相互作用-色氨酸作为客人进行了评估。基于这些理论计算，提出了对压电传感器和电化学传感器在这些MIP中的应用的见解。这种低计算成本的方法极有希望提供MIP形成的证据并揭示其特性。最后，剩余的挑战和未来前景，以加快发展，在硅片类似MIPS，以及广泛的应用相继出台。

更新日期：2020-09-30

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