Computational modeling, fabrication, and characterization of the deep eutectic solvent‐based green molecular cage for selective metronidazole extraction from plasma followed by UHPLC with diode array detector determination

Abstract

Four ternary deep eutectic solvents were computationally designed and synthesized, being used as candidate functional monomers in metronidazole molecular imprinting polymer synthesis, allowing selective extraction and determination by ultra high performance liquid chromatography with diode array detection. In terms of metronidazole selective extraction, the best results were obtained by (deep eutectic solvent)2:(ethylene glycol dimethacrylate)11, in which deep eutectic solvent is the functional monomer constructed by combining three components in 6:6:2 ratios of choline chloride:ethylene glycol:methacrylic acid. The effects of different parameters on molecular imprinted solid‐phase extraction of metronidazole were thoroughly explored through screening design and response surface methodology. The adsorption mechanism findings show that the adsorption data are primarily fitted on the Freundlich model based on higher correlation coefficient. Kinetic experiments have shown that the mechanism of adsorption fits the pseudo‐second‐order model. The best extraction recovery (96.5%) was obtained in 25‐min elution time, desorption temperature of 40°C, and 1.0 mL ACN as eluent. Metronidazole was measured by a validated ultra high performance liquid chromatography with diode array detection method. The calibration of the method was linear in the range of 0.1–10 μg/mL with limits of detection and quantification of 0.03 and 0.1 μg/mL, respectively. The method was successfully applied for the determination of metronidazole in human plasma.

Computer Simulations of Deep Eutectic Solvents: Challenges, Solutions, and Perspectives

“…DFT approaches have not only been fruitful for studies of distribution patterns of DES components, but also in studies of interactions of DESs with various functional substances in gas separation. In particular, free energy changes and structural analyses have been used to develop new solutions towards desulfurization of liquid fuels [ 73 , 78 , 85 , 86 , 89 ], capturing greenhouse gases such as CO 2 or SO 2 [ 72 , 79 , 90 , 91 ], metronidazole extraction from plasma [ 92 ], developing efficient mercury removal strategies from different gases [ 93 ], extractive detoxification of feedstocks for the production of biofuels using new hydrophobic DESs [ 74 ], capturing NH 3 [ 94 ], and for separating phenolic compounds from oil mixtures [ 95 ].…”

Computer Simulations of Deep Eutectic Solvents. Challenges, Solutions, and Perspectives

“…DFT approaches have not only been fruitful for studies of distribution patterns of DES components, but also in studies of interactions of DESs with various functional substances in gas separation. In particular, free energy changes and structural analyses have been used to develop new solutions towards desulfurization of liquid fuels [56,61,68,69,72], capturing greenhouse gases such as CO2 or SO2 [55,62,73,74], metronidazole extraction from plasma [75], developing efficient mercury removal strategies from different gases [76], extractive detoxification of feedstocks for the production of biofuels using new hydrophobic DESs [57], capturing NH3 [77] and for separating phenolic compounds from oil mixtures [78].…”

Development of a CSDF-ME method using a new deep eutectic solvent for the microextraction and determination of antibiotic drugs in wastewater and urine samples

“…Two-component DESs were generated from reaction of choline chloride and octanoic acid at different ratios which were totally different from the previous studies. 42 All the synthesized DESs were first examined by FT-IR and NMR to confirm their formation. Next, their extraction capability was examined through the extraction of the target antibiotics at very low concentrations from wastewater and urine samples using CSDF-ME.…”