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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. In this paper, estrone molecularly imprinted polymers (E1-MIPs) are 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. Meanwhile, when the imprinted molar ratio between E1 and IA was 1:4, the E1-IA complex had the largest amount of hydrogen bonds, the lowest binding energy, and the strongest stability. Using the simulation results as guidance, the E1-MIPs were prepared to modify the electrons of a quartz crystal microbalance (QCM) sensor. The experimental studies showed that the E1-MIPs-QCM sensor had the highest adsorption capacity to E1 in comparison with their analogues, and the lowest detection value of the sensor was 16.00 μg/L. The computer simulations and experimental studies could provide guidance for synthesize novel E1-MIPs materials. It also could provide important references and directions for the application of E1-MIPs.


Jin Liu, Xuhong Cai, Junbo Liu, Dadong Liang, Kaiyin Chen, Shanshan Tang, Bao Xu. Study on the Preparation of Estrone Molecularly Imprinted Polymers and Their Application in a Quartz Crystal Microbalance Sensor via a Computer-Assisted Design. International journal of molecular sciences. 2022 May 20;23(10)

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PMID: 35628568

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