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Abstract: Molecular imprinting is a developing technique that provides materials with recognition sites having a predetermined selectivity for target molecules. The performance of the imprinted membranes is fundamentally influenced by hydrogen bonds between the template molecules and the polymeric matrices. In this work, molecular mechanics, quantum mechanics, and docking calculations were performed to understand the affinity of template vs monomers and the effect of porogenic solvents. The polymer system investigated methacrylic acid (MAA) imprinted with the 5- fluorouracil anticancer agent and with different analogues of 5-FU, i.e., uracil (UR), cytosine (CY), and 5-fluorocytosine (5-FC). The focus of the computational models was the analysis of the formation of the aggregates, composed of a specific template and monomers, based on their intermolecular interactions. The computational results confirmed the experimental selectivity of the material toward 5-FU demonstrating the important role of fluorine atoms although not directly occupied in hydrogen bond formations. The results indicated that solvent competes with monomers forming complexes via hydrogen bonds between DMF and 5-FU thus leading to the weakening of the interactions between the template and monomers. Docking calculations confirmed the influence of binding energy
Template and target information: 5-fluorouracil, 5-FU