Computer-Assisted Strategies as a Tool for Designing Green Monomer-Based Molecularly Imprinted Materials

Molecularly imprinted polymers (MIPs) are defined as artificial receptors due to their selectivity and specificity. Their advantageous properties compared to biological alternatives have sparked interest among scientists, as detailed in numerous review papers. Currently, there is significant attention on adhering to the principles of green chemistry and environmental protection. In this context, MIP research groups have focused on developing eco-friendly procedures. The application of "greener" monomers and reagents, along with the utilization of computational methodologies for design and property analysis, are two activities that align with the green chemistry principles for molecularly imprinted technology. This review discusses the application of computational methodologies in the preparation of MIPs based on eco-friendly non-acrylic/vinylic monomers and precursors, such as alkoxysilanes, ionic liquids, deep eutectic solvents, bio-based molecules-specifically saccharides, and biomolecules like proteins. It provides a brief introduction to MIP materials, the green aspects of MIP production, and the application of computational simulations. Following this, brief descriptions of the studied monomers, molecular simulation studies of green monomer-based MIPs, and computational strategies are presented. Finally, conclusions and an outlook on the future directions of computational analysis in the production of green imprinted materials are pointed out. To the best of my knowledge, this work is the first to combine these two aspects of MIP green chemistry principles.