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Computationally assisted design of molecularly imprinted polymers for the detection of estrone


 Computer simulations are widely used for the selection of conditions for the synthesis of molecularly imprinted polymers and can rapidly reduce the experimental cycle time and save labor and materials. Here, estrone molecularly imprinted polymers (E1-MIPs) were designed at the M062X/6-311+G(d,p) level with itaconic acid (IA) as the functional monomer. The imprinted molar ratio between E1 and IA was optimized, cross-linkers and solvents were screened, and the nature of interactions between E1 and IA was explored. The simulated results showed that pentaerythritol triacrylate was the best cross-linker and methylbenzene was the best solvent. Meanwhile, when the imprinted molar ratio between E1 and IA was 1:4, the E1-IA complex owned the largest amount of hydrogen bonds, the lowest binding energy, and the strongest stability. The bonding situation of the E1-IA complex was studied using the atoms in molecules analysis. Finally, the study of E1 selectivity using quartz crystal microbalance sensors verified the correctness of theoretical predictions. The computer simulations and experimental studies could provide theoretical guidance for the selection of imprinted molar ratios, cross-linkers, and solvents to synthesize of E1-MIPs. It also could provide important references and directions for the accurate and rapid detection of E1 in water bodies.