scholarly journals Quantum Chemical Calculations on the Interaction between Flavonol and Functional Monomers (Methacrylic Acid and 4-Vinylpyridine) in Molecularly Imprinted Polymers

Molecules ◽  
2010 ◽  
Vol 15 (6) ◽  
pp. 4017-4032 ◽  
Author(s):  
Luis Enrique Gómez-Pineda ◽  
Georgina Esther Pina-Luis ◽  
Carlos Martín Cortés-Romero ◽  
Manuel Eduardo Palomar-Pardavé ◽  
Giselle Alicia Rosquete-Pina ◽  
...  
Keyword(s):  
Quantum Chemical Calculations ◽  
Methacrylic Acid ◽  
Molecularly Imprinted Polymers ◽  
Quantum Chemical ◽  
Molecularly Imprinted ◽  
Functional Monomers ◽  
Imprinted Polymers

scholarly journals Theoretical Insight into the Interaction between Chloramphenicol and Functional Monomer (Methacrylic Acid) in Molecularly Imprinted Polymers

2020 ◽  
Vol 21 (11) ◽  
pp. 4139 ◽  
Author(s):  
Lei Xie ◽  
Nan Xiao ◽  
Lu Li ◽  
Xinan Xie ◽  
Yan Li
Keyword(s):  
Hydrogen Bonds ◽  
Methacrylic Acid ◽  
Molecularly Imprinted Polymers ◽  
Density Functional ◽  
Topology Analysis ◽  
Molecularly Imprinted ◽  
Functional Monomers ◽  
Imprinted Polymers ◽  
Reduced Density Gradient ◽  
Reduced Density

Molecular imprinting technology is a promising method for detecting chloramphenicol (CAP), a broad-spectrum antibiotic with potential toxicity to humans, in animal-derived foods. This work aimed to investigate the interactions between the CAP as a template and functional monomers required for synthesizing efficient molecularly imprinted polymers for recognition and isolation of CAP based on density functional theory. The most suitable monomer, methacrylic acid (MAA), was determined based on interaction energies and Gibbs free energy changes. Further, the reaction sites of CAP and MAA was predicted through the frontier molecular orbitals and molecular electrostatic potentials. Atoms in molecules topology analysis and non-covalent interactions reduced density gradient were applied to investigate different types of non-covalent and inter-atomic interactions. The simulation results showed that CAP was the main electron donor, while MAA was the main electron acceptor. Moreover, the CAP–MAA complex simultaneously involved N-H···O and C=O···H double hydrogen bonds, where the strength of the latter was greater than that of the former. The existence of hydrogen bonds was also confirmed by theoretical and experimental hydrogen nuclear magnetic resonance and Fourier transform infrared spectroscopic analyses. This research can act as an important reference for intermolecular interactions and provide strong theoretical guidance regarding CAP in the synthesis of molecularly imprinted polymers.

scholarly journals Selective recognition of methotrexate by molecularly imprinted polymers

e-Polymers ◽  
2009 ◽  
Vol 9 (1) ◽  
Author(s):  
Manuela Curcio ◽  
Ortensia Ilaria Parisi ◽  
Giuseppe Cirillo ◽  
Umile Gianfranco Spizzirri ◽  
Francesco Puoci ◽  
...  
Keyword(s):  
Clinical Trials ◽  
Functional Groups ◽  
Methacrylic Acid ◽  
Molecularly Imprinted Polymers ◽  
High Selectivity ◽  
Selective Recognition ◽  
Template Molecule ◽  
Molecularly Imprinted ◽  
Functional Monomers ◽  
Imprinted Polymers

AbstractThe aim of this study is the preparation of molecularly imprinted polymers with high selectivity for metotrexate (MTX), a useful antineoplastic drug widely employed in clinical trials. Methacrylic acid, 2-(dimethylamino)ethyl methacrylate and a mixture of them were tested as functional monomers in order to optimize the performance of imprinted materials. The specificity and the selectivity of imprinted polymers was tested by performing rebinding experiments in water at pH 7.4. The best results were obtained by employing both functional monomers in the polymeric feed. In this way, each monomer interacts with complementary functionalities on template molecule, stabilizing the prepolymerization complex and minimizing the repulsive effects (due to the ionization of functional groups) in the rebinding media.

scholarly journals Rational Design of Molecularly Imprinted Polymers Using Quaternary Ammonium Cations for Glyphosate Detection

Sensors ◽  
2021 ◽  
Vol 21 (1) ◽  
pp. 296
Author(s):  
Mashaalah Zarejousheghani ◽  
Alaa Jaafar ◽  
Hendrik Wollmerstaedt ◽  
Parvaneh Rahimi ◽  
Helko Borsdorf ◽  
...  
Keyword(s):  
Molecularly Imprinted Polymers ◽  
Quaternary Ammonium ◽  
Photoelectron Spectroscopy ◽  
Rational Design ◽  
Water Soluble ◽  
Trimethylammonium Chloride ◽  
Molecularly Imprinted ◽  
Functional Monomers ◽  
Imprinted Polymers ◽  
Quaternary Ammonium Cations

Molecularly imprinted polymers have emerged as cost-effective and rugged artificial selective sorbents for combination with different sensors. In this study, quaternary ammonium cations, as functional monomers, were systematically evaluated to design imprinted polymers for glyphosate as an important model compound for electrically charged and highly water-soluble chemical compounds. To this aim, a small pool of monomers were used including (3-acrylamidopropyl)trimethylammonium chloride, [2-(acryloyloxy)ethyl]trimethylammonium chloride, and diallyldimethylammonium chloride. The simultaneous interactions between three positively charged monomers and glyphosate were preliminary evaluated using statistical design of the experiment method. Afterwards, different polymers were synthesized at the gold surface of the quartz crystal microbalance sensor using optimized and not optimized glyphosate-monomers ratios. All synthesized polymers were characterized using atomic force microscopy, contact angle, Fourier-transform infrared, and X-ray photoelectron spectroscopy. Evaluated functional monomers showed promise as highly efficient functional monomers, when they are used together and at the optimized ratio, as predicted by the statistical method. Obtained results from the modified sensors were used to develop a simple model describing the binding characteristics at the surface of the different synthesized polymers. This model helps to develop new synthesis strategies for rational design of the highly selective imprinted polymers and to use as a sensing platform for water soluble and polar targets.

Water-compatible surface molecularly imprinted polymers with synergy of bi-functional monomers for enhanced selective adsorption of bisphenol A from aqueous solution

2016 ◽  
Vol 3 (1) ◽  
pp. 213-222 ◽  
Author(s):  
Feifei Duan ◽  
Chaoqiu Chen ◽  
Xiaofeng Zhao ◽  
Yongzhen Yang ◽  
Xuguang Liu ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Bisphenol A ◽  
Molecularly Imprinted Polymers ◽  
Selective Adsorption ◽  
Aqueous Media ◽  
Selective Removal ◽  
Molecularly Imprinted ◽  
Functional Monomers ◽  
Imprinted Polymers ◽  
Adsorption Performance

Water-compatible surface molecularly imprinted polymers were synthesized via bi-functional monomers and exhibited excellent adsorption performance for the selective removal of BPA from aqueous media.

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