Guiding Molecularly Imprinted Polymer Design by Pharmacophore Modeling

Area of Science:

• Analytical Chemistry
• Polymer Science
• Food Safety

Background:

• Molecularly imprinted polymers (MIPs) integrate the specificity of immunoaffinity chromatography with the durability of solid-phase extraction (SPE) for molecularly imprinted solid-phase extraction (MISPE).
• Citrinin is an emerging mycotoxin found in cereals, necessitating robust analytical methods for its detection and quantification.

Purpose of the Study:

• To demonstrate how pharmacophore modeling can guide the rational design of MIPs for citrinin.
• To develop and evaluate a MISPE protocol for citrinin extraction from cereal matrices.

Main Methods:

• Pharmacophore modeling was employed to identify citrinin-mimicking molecular surrogates.
• MIPs and non-imprinted polymers (NIPs) were synthesized using bulk and core-shell polymerization techniques with identified surrogates.
• Binding affinities of the polymers for citrinin and ochratoxin A were assessed, and a MISPE protocol was optimized.

Main Results:

• A promising MIP, synthesized using rhodizonic acid as a surrogate, exhibited selective binding for citrinin.
• The developed MISPE protocol demonstrated effective clean-up and recovery of citrinin from cereal samples.
• The performance of the MISPE method was comparable to traditional immunoaffinity chromatography.

Conclusions:

• Pharmacophore modeling is a valuable tool for designing selective MIPs for targeted analytes like citrinin.
• The developed MISPE method provides a robust and efficient alternative for citrinin analysis in food safety applications.