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Open AccessPerspective

Molecular Modeling and Simulation Tools in the Development of Peptide-Based Biosensors for Mycotoxin Detection: Example of Ochratoxin

1
Center for Bioelectronics, Biosensors and Biochips (C3B), Texas A&M University, College Station, TX 77843, USA
2
Department of Biomedical Engineering, College of Engineering, Texas A&M University, College Station, TX 77843, USA
3
Laboratoire de Génie de l’Environnement Industriel( LGEI), Institut Mines Telecom (IMT) Mines Ales, University of Montpellier, 30100 Ales, France
4
ABTECH Scientific, Inc., Biotechnology Research Park, 800 East Leigh Street, Richmond, VA 23219, USA
*
Author to whom correspondence should be addressed.
Academic Editor: Jean-Louis Marty
Toxins 2017, 9(12), 395; https://doi.org/10.3390/toxins9120395
Received: 7 November 2017 / Revised: 28 November 2017 / Accepted: 3 December 2017 / Published: 6 December 2017
(This article belongs to the Special Issue Advanced Sensors for Toxins)
Mycotoxin contamination of food and feed is now ubiquitous. Exposures to mycotoxin via contact or ingestion can potentially induce adverse health outcomes. Affordable mycotoxin-monitoring systems are highly desired but are limited by (a) the reliance on technically challenging and costly molecular recognition by immuno-capture technologies; and (b) the lack of predictive tools for directing the optimization of alternative molecular recognition modalities. Our group has been exploring the development of ochratoxin detection and monitoring systems using the peptide NFO4 as the molecular recognition receptor in fluorescence, electrochemical and multimodal biosensors. Using ochratoxin as the model mycotoxin, we share our perspective on addressing the technical challenges involved in biosensor fabrication, namely: (a) peptide receptor design; and (b) performance evaluation. Subsequently, the scope and utility of molecular modeling and simulation (MMS) approaches to address the above challenges are described. Informed and enabled by phage display, the subsequent application of MMS approaches can rationally guide subsequent biomolecular engineering of peptide receptors, including bioconjugation and bioimmobilization approaches to be used in the fabrication of peptide biosensors. MMS approaches thus have the potential to reduce biosensor development cost, extend product life cycle, and facilitate multi-analyte detection of mycotoxins, each of which positively contributes to the overall affordability of mycotoxin biosensor monitoring systems. View Full-Text
Keywords: peptides; mycotoxins; ochratoxin; biosensors; all-atom molecular dynamics; molecular recognition NFO4; BEMD; MSM peptides; mycotoxins; ochratoxin; biosensors; all-atom molecular dynamics; molecular recognition NFO4; BEMD; MSM
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MDPI and ACS Style

Thyparambil, A.A.; Bazin, I.; Guiseppi-Elie, A. Molecular Modeling and Simulation Tools in the Development of Peptide-Based Biosensors for Mycotoxin Detection: Example of Ochratoxin. Toxins 2017, 9, 395. https://doi.org/10.3390/toxins9120395

AMA Style

Thyparambil AA, Bazin I, Guiseppi-Elie A. Molecular Modeling and Simulation Tools in the Development of Peptide-Based Biosensors for Mycotoxin Detection: Example of Ochratoxin. Toxins. 2017; 9(12):395. https://doi.org/10.3390/toxins9120395

Chicago/Turabian Style

Thyparambil, Aby A.; Bazin, Ingrid; Guiseppi-Elie, Anthony. 2017. "Molecular Modeling and Simulation Tools in the Development of Peptide-Based Biosensors for Mycotoxin Detection: Example of Ochratoxin" Toxins 9, no. 12: 395. https://doi.org/10.3390/toxins9120395

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