Computational Design and Synthesis of Molecular Imprinted Polymers for solid-phase Extraction of Acyclovir

Highly selective molecularly imprinted polymers (MIPs) for solid-phase extraction of acyclovir have been designed and prepared. In order to study the intermolecular interactions in the pre-polymerization mixture and to find a suitable functional monomer in MIP preparation, a computational approach was developed. It was based on the comparison of the binding energy of the complexes between the template and functional monomers. The effect of the polymerization solvent was included using the polarizable continuum model. According to the theoretical calculation results, the MIP with acyclovir as template was prepared by precipitation polymerization method using acrylamide (AAM) as functional monomer and ethylene glycol dimethacrylate (EGDMA), as cross-linker in acetone. Having confirmed the results of computational method, three MIPs were synthesized with different functional monomers, i.e. acrylamide (AAM), allylamine (AA) and acrylonitrile (ACN), and then evaluated using Langmuir–Freundlich (LF) isotherm. The results of this study have indicated the possibility of using computer aided design for rational selection of functional monomers and solvents capable of removal of acyclovir from contaminated fluids.