Guiding Molecularly Imprinted Polymer Design by Pharmacophore Modeling.
Wiebke DerzMelita FleischmannPaul W ElsinghorstPublished in: Molecules (Basel, Switzerland) (2021)
Molecularly imprinted polymers (MIP) combine the selectivity of immunoaffinity chromatography with the robustness of common solid-phase extraction in what is referred to as molecularly imprinted solid-phase extraction (MISPE). This contribution shows how MIP design may be guided by pharmacophore modeling for the example of citrinin, which is an emerging mycotoxin from cereals. The obtained pharmacophore model allowed searching public databases for a set of citrinin-mimicking molecular surrogates. Imprinted and non-imprinted polymers were subsequently obtained through bulk and core-shell polymerization in the presence of these surrogates. Evaluation of their binding ability for citrinin and structurally related ochratoxin A revealed a promising MIP derived from rhodizonic acid. A protocol for MISPE of citrinin from cereals was subsequently developed and compared to immunoaffinity chromatography with respect to clean-up efficiency and recovery.
Keyphrases
- molecularly imprinted
- solid phase extraction
- high performance liquid chromatography
- tandem mass spectrometry
- liquid chromatography
- molecular docking
- ultra high performance liquid chromatography
- molecular dynamics
- liquid chromatography tandem mass spectrometry
- simultaneous determination
- mass spectrometry
- gas chromatography mass spectrometry
- gas chromatography
- high resolution mass spectrometry
- high speed
- high resolution
- randomized controlled trial
- healthcare
- mental health
- molecular dynamics simulations
- machine learning
- emergency department
- transcription factor
- ms ms
- artificial intelligence