Computational design of molecularly imprinted polymer for direct detection of melamine in milk
Bates, Ferdia (Universitat Autònoma de Barcelona. Departament de Química)
Busato, Mirko (University of Verona. Department of Biotechnology)
Piletska, Elena (University of Leicester. Department of Chemistry)
Whitcombe, Michael J. (University of Leicester. Department of Chemistry)
Karim, Kal (University of Leicester. Department of Chemistry)
Guerreiro, Antonio (University of Leicester. Department of Chemistry)
Valle Zafra, Manuel del (Universitat Autònoma de Barcelona. Departament de Química)
Giorgetti, Alejandro (University of Verona. Department of Biotechnology)
Piletsky, Sergey (University of Leicester. Department of Chemistry)

Date:	2017
Abstract:	A novel protocol for use of molecularly imprinted polymer (MIP) in analysis of melamine is presented. Design of polymer for melamine has been achieved using a combination of computational techniques and laboratory trials, the former greatly reducing the duration of the latter. The compatibility and concerted effect of monomers and solvents were also investigated and discussed. Two novel open-source tools were presented which are the online polymer calculator from mipdatabase. com and the application of the Gromacs modelling suite to determine the ideal stoichiometric ratio between template and functional monomer. The MIP binding was characterised for several structural analogues at 1-100 μM concentrations. The use of divinylbenzene (DVB) as cross-linking polymer and itaconic acid as functional monomer allowed synthesis of MIP with imprint factor (IF) of 2. 25 for melamine. This polymer was used in high-performance liquid chromatography (HPLC) for the rapid detection of melamine in spiked milk samples with an experimental run taking 7-8 min. This approach demonstrated the power of virtual tools in accelerated design of MIPs for practical applications.
Grants:	European Commission 264772 Ministerio de Economía y Competitividad CTQ2013-41577-P
Note:	Altres ajuts: ICREA Academia
Rights:	Aquest document està subjecte a una llicència d'ús Creative Commons. Es permet la reproducció total o parcial, la distribució, i la comunicació pública de l'obra, sempre que no sigui amb finalitats comercials, i sempre que es reconegui l'autoria de l'obra original. No es permet la creació d'obres derivades.
Language:	Anglès
Document:	Article ; recerca ; Versió acceptada per publicar
Subject:	Melamine ; Milk ; Molecular dynamics ; Molecular modelling ; Molecularly imprinted polymer
Published in:	Separation Science and Technology, Vol. 52, Issue 8 (March 2017) , p. 1441-1453, ISSN 1520-5754

DOI: 10.1080/01496395.2017.1287197

Postprint 40 p, 1.1 MB

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