Computational design of peptide ligands for ochratoxin A

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dc.contributor.authorHeurich, Meike
dc.contributor.authorAltintas, Zeynep
dc.contributor.authorTothill, Ibtisam E.
dc.date.accessioned2020-04-08T14:40:02Z
dc.date.available2020-04-08T14:40:02Z
dc.date.issued2013-06-21
dc.description.abstractAbstract: In this paper, we describe a peptide library designed by computational modelling and the selection of two peptide sequences showing affinity towards the mycotoxin, ochratoxin A (OTA). A virtual library of 20 natural amino acids was used as building blocks to design a short peptide library against ochratoxin A template using the de novo design program, LeapFrog, and the dynamic modelling software, FlexiDock. Peptide sequences were ranked according to calculated binding scores in their capacity to bind to ochratoxin A. Two high scoring peptides with the sequences N'-Cys-Ser-Ile-Val-Glu-Asp-Gly-Lys-C' (octapeptide) and N'-Gly-Pro-Ala-Gly-Ile-Asp-Gly-Pro-Ala-Gly-Ile-Arg-Cys-C' (13-mer) were selected for synthesis from the resulting database. These synthesized peptides were characterized using a microtitre plate-based binding assay and a surface plasmon resonance biosensor (Biacore 3000). The binding assay confirmed that both de novo designed peptides did bind to ochratoxin A in vitro. SPR analysis confirmed that the peptides bind to ochratoxin A, with calculated KD values of ~15.7 μM (13-mer) and ~11.8 μM (octamer). The affinity of the peptides corresponds well with the molecular modelling results, as the 13-mer peptide affinity is about 1.3-times weaker than the octapeptide; this is in accordance with the binding energy values modelled by FlexiDock. This work illustrates the potential of using computational modelling to design a peptide sequence that exhibits in vitro binding affinity for a small molecular weight toxin.en_UK
dc.identifier.citationHeurich M, Altintas Z, Tothill IE. (2013) Computational design of peptide ligands for ochratoxin A. Toxins, Volume 5, Issue 6, June 2013, pp.1202-1218en_UK
dc.identifier.issn2072-6651
dc.identifier.urihttps://doi.org/10.3390/toxins5061202
dc.identifier.urihttps://dspace.lib.cranfield.ac.uk/handle/1826/15386
dc.language.isoenen_UK
dc.publisherMDPIen_UK
dc.rightsAttribution 3.0 International*
dc.rights.urihttp://creativecommons.org/licenses/by/3.0/*
dc.subjectbiosensoren_UK
dc.subjectsurface plasmon resonanceen_UK
dc.subjectcomputational modellingen_UK
dc.subjectpeptideen_UK
dc.subjectochratoxin A; mycotoxins; peptide; computational modelling; surface plasmon resonance; biosensoren_UK
dc.subjectmycotoxinsen_UK
dc.subjectochratoxin Aen_UK
dc.titleComputational design of peptide ligands for ochratoxin Aen_UK
dc.typeArticleen_UK

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