A molecular dynamics study on glucose molecular recognition by a non-enzymatic selective sensor based on a conducting polymer

Zanuy, David; Fabregat, Georgina; Ferreira, Carlos Arthur; Alemán, Carlos

doi:10.1039/c9cp00567f

Cited by 13 publications

(6 citation statements)

References 56 publications

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“…Molecularly imprinted polymer shape changes are very often induced by swelling [ 200 ], which can significantly influence the ‘shape memory’ induced behaviour of these polymers [ 201 ]. In order to design molecularly imprinted polymers with desired analytical properties, molecular dynamics [ 202 ] and Density-Functional-Theory (DFT) [ 203 , 204 ] based calculations were recently performed.…”

Section: Physicochemical Methods Used In Molecularly Imprinted Polyme...mentioning

confidence: 99%

Electrochemically Deposited Molecularly Imprinted Polymer-Based Sensors

Ramanavičius

Morkvėnaitė-Vilkončienė

Samukaitė-Bubnienė

et al. 2022

Sensors

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This review is dedicated to the development of molecularly imprinted polymers (MIPs) and the application of MIPs in sensor design. MIP-based biological recognition parts can replace receptors or antibodies, which are rather expensive. Conducting polymers show unique properties that are applicable in sensor design. Therefore, MIP-based conducting polymers, including polypyrrole, polythiophene, poly(3,4-ethylenedioxythiophene), polyaniline and ortho-phenylenediamine are frequently applied in sensor design. Some other materials that can be molecularly imprinted are also overviewed in this review. Among many imprintable materials conducting polymer, polypyrrole is one of the most suitable for molecular imprinting of various targets ranging from small organics up to rather large proteins. Some attention in this review is dedicated to overview methods applied to design MIP-based sensing structures. Some attention is dedicated to the physicochemical methods applied for the transduction of analytical signals. Expected new trends and horizons in the application of MIP-based structures are also discussed.

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Section: Physicochemical Methods Used In Molecularly Imprinted Polyme...mentioning

confidence: 99%

Electrochemically Deposited Molecularly Imprinted Polymer-Based Sensors

Ramanavičius

Morkvėnaitė-Vilkončienė

Samukaitė-Bubnienė

et al. 2022

Sensors

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“…In one study [92] by Zanuy et al, a thin film of Poly (hydroxymethyl-3,4-ethylendioxythiophene) (PHMeDOT) on a steel substrate was examined by classical MD for its ability to detect glucose and fructose. MD simulation results suggested that the system could be used as a sensitive tool for sugar monitoring of diabetic patients due to its specific hydrogen-bonding interactions with glucose with respect to other sugars, e.g., fructose.…”

Section: Polymer-based Biosensorsmentioning

confidence: 99%

Atomistic Simulations of Functionalized Nano-Materials for Biosensors Applications

Dutta

Corni

Brancolini

2022

IJMS

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Nanoscale biosensors, a highly promising technique in clinical analysis, can provide sensitive yet label-free detection of biomolecules. The spatial and chemical specificity of the surface coverage, the proper immobilization of the bioreceptor as well as the underlying interfacial phenomena are crucial elements for optimizing the performance of a biosensor. Due to experimental limitations at the microscopic level, integrated cross-disciplinary approaches that combine in silico design with experimental measurements have the potential to present a powerful new paradigm that tackles the issue of developing novel biosensors. In some cases, computational studies can be seen as alternative approaches to assess the microscopic working mechanisms of biosensors. Nonetheless, the complex architecture of a biosensor, associated with the collective contribution from “substrate–receptor–analyte” conjugate in a solvent, often requires extensive atomistic simulations and systems of prohibitive size which need to be addressed. In silico studies of functionalized surfaces also require ad hoc force field parameterization, as existing force fields for biomolecules are usually unable to correctly describe the biomolecule/surface interface. Thus, the computational studies in this field are limited to date. In this review, we aim to introduce fundamental principles that govern the absorption of biomolecules onto functionalized nanomaterials and to report state-of-the-art computational strategies to rationally design nanoscale biosensors. A detailed account of available in silico strategies used to drive and/or optimize the synthesis of functionalized nanomaterials for biosensing will be presented. The insights will not only stimulate the field to rationally design functionalized nanomaterials with improved biosensing performance but also foster research on the required functionalization to improve biomolecule–surface complex formation as a whole.

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“…Non-enzymatic glucose detection was demonstrated for various electrode materials such as mono- and multimetallic nanostructures [ 4 , 5 , 6 , 7 , 8 , 9 ], carbon-based nanocomposites [ 10 , 11 , 12 , 13 ], and conductive polymers (CPs) [ 14 , 15 , 16 , 17 , 18 ]. Improving the analytical signal for non-enzymatic glucose detection was demonstrated for composite materials combining conductive polymers and metallic nanoparticles (MNPs) [ 15 , 19 , 20 , 21 , 22 ]. Furthermore, nanocomposites based on CP—polyaniline (PANI) present a special group promising for the creation of small glucometer devices.…”

Section: Introductionmentioning

confidence: 99%

3D Nanocomposite with High Aspect Ratio Based on Polyaniline Decorated with Silver NPs: Synthesis and Application as Electrochemical Glucose Sensor

et al. 2023

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In this paper, we present a new methodology for creating 3D ordered porous nanocomposites based on anodic aluminum oxide template with polyaniline (PANI) and silver NPs. The approach includes in situ synthesis of polyaniline on templates of anodic aluminum oxide nanomembranes and laser-induced deposition (LID) of Ag NPs directly on the pore walls. The proposed method allows for the formation of structures with a high aspect ratio of the pores, topological ordering and uniformity of properties throughout the sample, and a high specific surface area. For the developed structures, we demonstrated their effectiveness as non-enzymatic electrochemical sensors on glucose in a concentration range crucial for medical applications. The obtained systems possess high potential for miniaturization and were applied to glucose detection in real objects—laboratory rat blood plasma.

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A molecular dynamics study on glucose molecular recognition by a non-enzymatic selective sensor based on a conducting polymer

Abstract: Atomistic molecular dynamics simulations have been used to ascertain the selective detection mechanism of glucose by poly(hydroxymethyl-3,4-ethylenedioxythiophene).

Cited by 13 publications

References 56 publications

Electrochemically Deposited Molecularly Imprinted Polymer-Based Sensors

Electrochemically Deposited Molecularly Imprinted Polymer-Based Sensors

Atomistic Simulations of Functionalized Nano-Materials for Biosensors Applications

3D Nanocomposite with High Aspect Ratio Based on Polyaniline Decorated with Silver NPs: Synthesis and Application as Electrochemical Glucose Sensor

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