Rational design, preparation and adsorption study of a magnetic molecularly imprinted polymer using a dummy template and a bifunctional monomer

Abstract

In this study, a molecular docking method and solvation model in computer simulation were applied to simultaneously screen a dummy template and a bifunctional monomer in the rational design of a magnetic molecularly imprinted polymer.

Vinyl Phosphate-Functionalized, Magnetic, Molecularly-Imprinted Polymeric Microspheres’ Enrichment and Carbon Dots’ Fluorescence-Detection of Organophosphorus Pesticide Residues

“…Compared with the MAA+4VP–MMIPs synthesized by Li et al [22], kinetic adsorption for the MMIPs to zearalenone reached adsorption equilibrium with the value of 26.875 μg mg −1 (equal to 0.085 mmol g −1 ), whereas our proposed VPA+1-Oc−MMIPs to triazophos had an adsorption equilibrium value of 0.167 mmol g −1 under the same conditions. Considering competitive selectivity, the imprinting factor of MAA+4VP–MMIPs α MMIPs/MNIPs = 2.10, and the biggest separation factor was β zearalenone/amlodipine = 1.85; however, the proposed VPA+1-Oc−MMIPs to triazophos had α MMIPs/MNIPs and β triazophos/EPN 2.18 and 2.05 times those of MAA+4VP–MMIPs to zearalenone, respectively.…”

“…In the computer simulation method mentioned above, we screened four functional monomers for non-covalent imprinting to fit triazophos, and then the simulated optimized structures were assembled into Figure 2. The theory holds that two genres of functional monomers combined with a template could mutually promote the bond energy, so that the numerical value of binding energy of the complexes formed between a template and functional monomer could increase; thus, the structure of the polymers would be more stable, and the selectivity of the MMIPs would be improved, which was indeed confirmed by many studies [22,34,35,36]. As shown in Table 1, triazophos–VPA–1-Oc was the optimal complex with the highest binding energy.…”

“…Thus, a data simulation was carried out to screen a functional-monomer-fitting template molecule before screening and optimizing functional monomers in experiments. Although Li et al [22] had carried out relevant data simulation and confirmed the feasibility of the data simulation through experiments, we also conducted corresponding experiments to demonstrate the practicability of the simulation. In the preparation of MMIPs by molecularly-imprinted surface polymerization, template molecule and functional monomers were pre-assembled to form relatively stable hydrogen bonds [32].…”

“…In our study, we used Gaussian09W in a DFT/B3LYP/6-31G ( d, p ) group to screen the optimal functional monomers and their molar ratios to improve imprinting efficiency and specific adsorption of MMIPs for OPPs [22]. MMIPs are powerful materials to increase specific adsorption for target molecules in complex matrixes [23].…”

Typical Fluorescent Sensors Exploiting Molecularly Imprinted Hydrogels for Environmentally and Medicinally Important Analytes Detection

“…Due to the tight correlation between human health and environmental pollution that results in various diseases, environmental monitoring of pollutants and biomedical diagnosis of biomarkers are global concerns [ 1 , 2 ]. Hence, there is an increasing demand for developing sensors for the selective detection of various targets, such as abused pesticides and overproduced mycotoxins in food samples [ 3 , 4 , 5 , 6 ], as well as biomarkers and tumor cells that represent related diseases [ 7 , 8 , 9 , 10 ]. Moreover, the obtained sensors should be fabricated cost-effectively and capable of rapid, sensitive, portable applications.…”