Molecular Imprinting Co-Determined by Binding Energy and Molecular Size: A Strategy to Expand the Recognition Width for Family Selective-Extraction

Improving the recognition width of molecular imprinting for recognizing a family of molecules with high recognition efficiency is an important scientific topic. Here, we propose a novel strategy based on the hypothesis that the targeted molecules should be similar with templates on the two factors of interaction strength between templates and functional monomers (FM) and the spatial matching degree to the imprinted cavities. Three families of genotoxic impurity (GTI) were selected as model systems, and their molecular size and the binding energy of GTI-FM complexes were obtained by quantum chemical computation. The suitable templates were selected by evaluating the indexes of energy width and size width. The prepared molecular imprinted polymers can simultaneously recognize all the GTI in the same family with high recognition efficiency showing family selectivity. This work solves the problem of blind template selection, and provides the useful theoretical guidance for family-selective recognition of molecular imprinting.