scholarly journals A Review on Molecularly Imprinted Polymers Preparation by Computational Simulation-Aided Methods

Polymers ◽  
2021 ◽  
Vol 13 (16) ◽  
pp. 2657
Author(s):  
Zhimin Liu ◽  
Zhigang Xu ◽  
Dan Wang ◽  
Yuming Yang ◽  
Yunli Duan ◽  
...  
Keyword(s):  
Molecular Simulation ◽  
Molecularly Imprinted Polymers ◽  
Computational Simulation ◽  
Optimization Methods ◽  
Intermolecular Forces ◽  
Template Molecule ◽  
Molecularly Imprinted ◽  
Functional Monomers ◽  
Imprinted Polymers ◽  
Molecular Imprinting Technology

Molecularly imprinted polymers (MIPs) are obtained by initiating the polymerization of functional monomers surrounding a template molecule in the presence of crosslinkers and porogens. The best adsorption performance can be achieved by optimizing the polymerization conditions, but this process is time consuming and labor-intensive. Theoretical calculation based on calculation simulations and intermolecular forces is an effective method to solve this problem because it is convenient, versatile, environmentally friendly, and inexpensive. In this article, computational simulation modeling methods are introduced, and the theoretical optimization methods of various molecular simulation calculation software for preparing molecularly imprinted polymers are proposed. The progress in research on and application of molecularly imprinted polymers prepared by computational simulations and computational software in the past two decades are reviewed. Computer molecular simulation methods, including molecular mechanics, molecular dynamics and quantum mechanics, are universally applicable for the MIP-based materials. Furthermore, the new role of computational simulation in the future development of molecular imprinting technology is explored.

Molecularly Imprinted Polymer for Preparation and Adsorption of Phenylalanine

2011 ◽  
Vol 306-307 ◽  
pp. 638-641 ◽  
Author(s):  
Fu Guang Lu ◽  
Yu Lei Xi ◽  
Zhen Lv ◽  
Lu Lu Fan ◽  
Hua Min Qiu ◽  
...  
Keyword(s):  
Molecularly Imprinted Polymers ◽  
Binding Sites ◽  
Template Molecule ◽  
Binding Properties ◽  
Molecularly Imprinted ◽  
Imprinted Polymers ◽  
Molecular Imprinting Technology ◽  
Particle Size And Morphology ◽  
Size And Morphology ◽  
Polymerization Conditions

Molecular imprinting technology was employed to produce one kind of Phenylalanine ( Phe) molecularly imprinted polymers (MIP)by precipitation polymerization using Phe, anhydrous alcohol, acrylamide, ethylene glycol dimethacrylate, and azobisisobutyronitrile as template, porogen, functional monomer, cross-linker and initiator respectively. In this study, the polymerization conditions were optimized. The template on particle size and morphology of polymers were investigated in detail by scanning electron microscopy (SEM) and adsorption isotherm determination. The binding properties of Phe on imprinted polymers were evaluated in water by equilibrium rebinding experiments, and the maximum number of adsorption was 0.60 mmol/g. It is indicated that the existence of binding sites in imprinted polymers was proved and the binding sites showed good specific and selective capability to the template molecule Phe. So the polymers would be used to separate Phe from medicine and food.

Study on Unbalanced Competitive Adsorption of Two Ginsenosides by Molecularly Imprinted Polymers

2019 ◽  
Vol 821 ◽  
pp. 144-152
Author(s):  
Wei Zhang ◽  
Yun Jie Ma ◽  
Qian Li ◽  
Shao Yan Wang
Keyword(s):  
Molecularly Imprinted Polymers ◽  
Competitive Adsorption ◽  
High Specific Surface Area ◽  
Poly Vinyl Alcohol ◽  
Template Molecule ◽  
Recognition Mechanism ◽  
Ginsenoside Re ◽  
Molecularly Imprinted ◽  
Functional Monomers ◽  
Imprinted Polymers

In this study, a kind of homogeneous spherical molecularly imprinted polymers (MIPs) with high specific surface area was prepared, with ginsenoside Re (Re) as template molecule, methacrylic acid (MAA) as functional monomers, ethylglycol dimethacrylate (EGDMA) as crosslinker and poly (vinyl alcohol)-1788 (PVA-1788) as dispersant. The MIPs was characterized by field emission scanning electron microscopy (FESEM) and surface porosity detector, and competitive adsorption behavior of the MIPs was evaluated under different two-component adsorption conditions. The experimental results showed that MIPs had the regular mesopores structure, equilibrium adsorption isotherms of MIPs were in good agreement with Freundlich model under different adsorption conditions (single solute adsorption (SSA), simultaneously competitive adsorption (SCA) and preloaded competitive adsorption (PCA)). The concentration of template (Re) and competitors (Rg1) affect the results of competitive adsorption. Re has obvious priority in competitive adsorption, and this unbalanced competitive adsorption was the results of spatial selectivity and strong inter-molecule forces of MIPs toward Re. The analysis of competitive adsorption of molecularly imprinted materials is helpful to further study the recognition mechanism of molecularly imprinted adsorbent.

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.

Application of Response Surface Methodology to Synthesize Appropriate Molecularly Imprinted Polymer for Diazinon

2014 ◽  
Vol 605 ◽  
pp. 67-70 ◽  
Author(s):  
Mohsen Rahiminezhad ◽  
Seyed Jamaleddin Shahtaheri ◽  
Mohammad Reza Ganjali ◽  
Abbas Rahimi Rahimi Forushani
Keyword(s):  
Molecular Imprinting ◽  
Molecularly Imprinted Polymer ◽  
Binding Sites ◽  
Capillary Electrochromatography ◽  
Template Molecule ◽  
Imprinted Polymer ◽  
Molecularly Imprinted ◽  
Functional Monomers ◽  
Molecular Imprinting Technology ◽  
Cross Linker

Molecular imprinting technology has become an interesting research area to the preparation of specific sorbent material for environmental and occupational sample preparation techniques (1). In the molecular imprinting technology, specific binding sites have been formed in polymeric matrix, which often have an affinity and selectivity similar to antibody-antigen systems (2). In molecular imprinted technology, functional monomers are arranged in a complementary configuration around a template molecule, then, cross-linker and solvent are also added and the mixture is treated to give a porous material containing nono-sized binding sites. After extraction of the template molecule by washing, vacant imprinted sites will be left in polymer, which are available for rebinding of the template or its structural analogue (3). The stability, convention of preparation and low cost of these materials make them particularly attractive (4). These synthetic materials have been used for capillary electrochromatography (5), chromatography columns (6), sensors (7), and catalyze system (8). Depending on the molecular imprinting approach, different experimental variables such as the type and amounts of functional monomers, porogenic solvent, initiator, monomer to cross-linker ratio, temperature, and etc may alter the properties of the final polymeric materials. In this work, chemometric approach based on Central Composite Design (CCD) was used to design the experiments as well as to find the optimum conditions for preparing appropriate diazinon molecularly imprinted polymer.

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.

Practice and Synthetize Molecularly Imprinted Polymers for Seperating Target Neuro-Protective Compounds from TCM with Less Pollution

2014 ◽  
Vol 955-959 ◽  
pp. 239-242
Author(s):  
Ping Geng ◽  
Qing Shan Liu ◽  
Kebaituli Gulibanumu ◽  
Xu Li ◽  
Ke Qin Li ◽  
...  
Keyword(s):  
Electron Microscope ◽  
Molecularly Imprinted Polymers ◽  
Extraction Method ◽  
Template Molecule ◽  
Ginsenoside Rb1 ◽  
Molecularly Imprinted ◽  
Imprinted Polymers ◽  
Synthetic Materials ◽  
Scatchard Equation ◽  
Environmentally Friendly Method

Molecularly imprinted polymers (MIPs) are synthetic materials that can be the environmental protection extraction method in TCM research and industry. They can overcome the defects of traditional extract methods and environmental pollution. In our research, MIPs were prepared by precipitation polymerization with neuro-protective picroside I and ginsenoside Rb1 as the template molecule. Moreover, the morphology of MIPs was characterized by electron microscope scanning and the static adsorption capacity was measured by the Scatchard equation. Finally, MIPs were made into MIP-SPE columns to enrich the template molecule and its analogues comparing with C18-SPE column and the results show that MIPs have good affinity and selectivity towards the Rb1 and Picroside I in SPE columns. This research may offer a more environmentally friendly method to extract active compounds in the traditional herbal.

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