Docking Simulation and Sandwich Assay for Aptamer-Based Botulinum Neurotoxin Type C Detection

Aptamers are biomaterials that bind to a target molecule through a unique structure, and have high applicability in the diagnostic and medical fields. To effectively utilize aptamers, it is important to analyze the structure of the aptamer binding to the target molecule; however, there are difficult...

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Bibliographic Details
Published in:	Biosensors (Basel) 2020-08, Vol.10 (8), p.98
Main Authors:	Oh, In-Hwan, Park, Dae-Young, Cha, Ji-Man, Shin, Woo-Ri, Ahn, Ji-Young, Kim, Yang-Hoon, Kim, Ji Hun, Kim, Sun Chang, Cho, Byung-Kwan
Format:	Article
Language:	eng
Subjects:	Affinity Animals aptamer aptamer-based sandwich assay Aptamers Aptamers, Nucleotide Binding Binding sites Bioassay Biological Assay Biomaterials Biomedical materials Botulinum neurotoxin type C Botulinum toxin Botulinum Toxins - analysis Botulism C protein Cloning Computer simulation Deoxyribonucleic acid Diagnostic systems DNA Docking docking simulation Health aspects Identification and classification Ligands Livestock Methods Molecular Docking Simulation Molecular structure Neurotoxic agents Neurotoxins Paralysis Pharmaceutical industry Phenols Proteins Sensors Serotypes Simulation Surface plasmon resonance Surface Plasmon Resonance - methods Toxins
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Summary:	Aptamers are biomaterials that bind to a target molecule through a unique structure, and have high applicability in the diagnostic and medical fields. To effectively utilize aptamers, it is important to analyze the structure of the aptamer binding to the target molecule; however, there are difficulties in experimentally identifying this structure. In the modern pharmaceutical industry, computer-driven docking simulations that predict intermolecular binding models are used to select candidates that effectively bind target molecules. Botulinum toxin (BoNT) is the most poisonous neurotoxin produced from the bacteria, and BoNT/C, one of the eight serotypes, causes paralysis in livestock. In this study, the aptamers that bound to BoNT/C were screened via the systematic evolution of ligands by exponential enrichment, and the binding affinity analysis and binding model were evaluated to select optimal aptamers. Based on surface plasmon resonance analysis and molecular operating environment docking simulation, a pair of aptamers that had high binding affinity to BoNT/C and were bound to different BoNT/C sites were selected. A sandwich assay based on this aptamer pair detected the BoNT/C protein to a concentration as low as ~0.2 ng Ml . These results show that docking simulations are a useful strategy for screening aptamers that bind to specific targets.
ISSN:	2079-6374 2079-6374