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Computer simulation aided preparation of molecularly imprinted polymers for separation of bilobalide

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Abstract

In this study, the preparation of molecularly imprinted polymers for bilobalide (BBMIPs) was successfully achieved by bulk polymerization with methacrylamide (MAM), trimethylolpropane triacrylate (TMPTA), and acetonitrile (ACN) as functional monomer, cross-linker, and solvent, respectively. After Gaussian software simulation and single factor experiments, the prepared MIPs with a molar ratio of 1:4:15 for BB-MAM-TMPTA were systematically characterized. The hydrogen bonding interaction between BB and MAM was confirmed by a combination of FTIR and NMR analysis. Thermal gravimetric analysis results displayed that MIPs have excellent thermal stability under high temperature. Additionally, the average pore size and surface area of MIPs were found to be higher than those of NIPs through nitrogen adsorption results. The results of static adsorption and kinetic adsorption suggested that the adsorption equilibrium concentration was 0.6 mg/mL and the equilibrium time was 5 h, and the Langmuir and pseudo-second-order kinetic models were proven to fit with static and kinetic adsorption behaviors, respectively. Meanwhile, the selective adsorption study revealed that MIPs show high adsorption and great selectivity towards BB in comparison with other substances having similarly structure. MIPs also possessed a good performance on reusability, maintaining a high recovery rate after being reused 5 times. The application experiment further indicated that MIPs can effectively separate BB from low purity samples. Therefore, the prepared MIPs had a great potential for BB separation.

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Funding

The Gaussian 2016 software package was provided by Professor Xiaorong Wang, School of Petrochemical Engineering, Liaoning Shihua University. This study was financially supported by Anhui Provincial Natural Science Foundation (no. 1808085MC77), Key Project of Science and Technology Research and Development of Anhui Province (no. 1704a07020094), Fundamental Research Funds for the Central Universities of China (nos. JZ2019YYPY0028, PA2019GDPK0084, and PA2019GDZC0099), and Enterprise Cooperation Project (no. W2017JSKF0682).

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Authors and Affiliations

  1. Engineering Research Center of Bio-Process of Ministry of Education, School of Food and Biological Engineering, Hefei University of Technology, Hefei, People’s Republic of China

    Xusheng Huang, Wencheng Zhang, Zeyu Wu, Honghong Li, Chengying Yang, Wanru Ma, Ailing Hui, Qingmei Zeng, Baoyi Xiong & Zhaojun Xian

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  1. Xusheng Huang
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Correspondence to Wencheng Zhang or Zeyu Wu.

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Huang, X., Zhang, W., Wu, Z. et al. Computer simulation aided preparation of molecularly imprinted polymers for separation of bilobalide. J Mol Model 26, 198 (2020). https://doi.org/10.1007/s00894-020-04460-y

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