Construction of a QCM sensor for detecting diethylstilbestrol in water based on the computational design of molecularly imprinted polymers

Combining molecular imprinting technology and quartz crystal microbalance (QCM), the diethylstilbestrol-molecularly imprinted polymers (DES-MIPs) were designed. The LC-xPBE/6-31G(d,p) method was chosen to predict the properties of DES-MIPs in this study. The cal-culated results showed that the complex formed from DES and methacrylic acid with molar ratio of 1:5 and ethylene dimethacrylate as cross-linking agent had the largest amount of hydrogen bonds, the lowest binding energy, and the optimal stability property. With the guidance of calculations, the DES-MIPs were used to prepare QCM electrode by embedding method to construct the DES-MIPs-QCM sensor. The experimental results displayed that the sensor had a high binding affinity for DES when the DES-MIPs was 15 mg and the coating volume was 10 mL. The minimum detec-tion limit of the sensor for DES was 2.63 ng/mL in the range of 50 to 350 ng/mL. The DES-MIPs-QCM sensor exhibited high recognition capacity for DES compared to its structural analogs. The sensor had been successfully used for the determination of DES in the actual water samples.(c) 2023 The Author(s). Published by Elsevier B.V. on behalf of King Saud University. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).