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Theoretical aspects of peptide imprinting: screening of MIP (virtual) binding sites for their interactions with amino acids, di- and tripeptides

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posted on 2018-06-04, 11:20 authored by Julie J Settipani, Kal Karim, Alienor Chauvin, Si Mohamed Ibnou-Ali, Florian Paille-Barrere, A Gorban, Evgeny Mirkes, Alexander Gorban, Lee Larcombe, Michael J. Whitcombe, Todd Cowen, Sergey A. Piletsky
Molecular modelling and computational approaches were used to design (virtual) molecularly imprinted binding sited for 170 amino acids, dipeptides and tripeptides. Analysis of the binding energy of ligands to their corresponding virtual binding sites revealed a direct correlation between size of the ligand and its binding affinity. Only tripeptides were capable of forming binding sites in molecularly imprinted polymers (MIPs) that are capable, in theory, of binding the corresponding targets at micromolar concentrations. No appreciable specificity was demonstrated in binding of virtual binding sites and corresponding templates. It is possible to conclude that although tripeptide sequences are sufficiently long to form MIPs with relatively high affinity, the sequence of peptide epitopes should be substantially longer that three amino acid residues to ensure specificity of imprinted sites. This consideration will be useful for the design of highly efficient MIPs for proteins.

History

Citation

Journal of the Chinese Advanced Materials Society, 2018, pp. 1-10 (10)

Author affiliation

/Organisation/COLLEGE OF SCIENCE AND ENGINEERING/Department of Mathematics

Version

  • AM (Accepted Manuscript)

Published in

Journal of the Chinese Advanced Materials Society

Publisher

Taylor & Francis for Chinese Advanced Materials Society

issn

2224-3682

eissn

2168-1031

Acceptance date

2018-04-17

Copyright date

2018

Available date

2019-05-10

Publisher version

https://www.tandfonline.com/doi/full/10.1080/22243682.2018.1467279

Notes

The file associated with this record is under embargo until 12 months after publication, in accordance with the publisher's self-archiving policy. The full text may be available through the publisher links provided above.

Language

en

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