Theoretical study of molecular interactions of TNT, acrylic acid, and ethylene glycol dimethacrylate – Elements of molecularly imprinted polymer modeling process

Saloni, Julia; Lipkowski, P.; Dasary, Samuel S. R.; Anjaneyulu, Y.; Yu, Hongtao; Hill, Glake

doi:10.1016/j.polymer.2010.11.057

Cited by 38 publications

(26 citation statements)

References 20 publications

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“…Through computational simulation method the most reasonable model of DBT was optimized by density functional theory (DFT) method at B3LYP employing 6-311? ?G(d,p) level [38,39] and the structure is shown as Fig. 1.…”

Section: Resultsmentioning

confidence: 99%

Functional monomer screening and preparation of dibenzothiophene-imprinted polymers on the surface of carbon microsphere

et al. 2014

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Three candidate monomers (methacrylic acid, 2-vinyl pyridine, and 2-acrylamide-2-methyl sulfuric acid) were screened through computational simulation method to prepare effective surface molecularly imprinted polymers (SMIPs) based on carbon microspheres (CMSs) for dibenzothiophene removal from fuels. The optimized structures of complexes were described using density functional theory calculation at B3LYP/6-311??G(d,p) level and frequency calculations for each molecule and complex were conducted to provide insights into electrostatic interaction between monomers and template DBT. Besides, the reliability of computational simulation method for screening was tested by comparing the theoretical data with experimental results from gas chromatography. The computational data suggest that methacrylic acid (MAA) was the preferred monomer with the largest absolute binding energy (14.79 kJ mol -1 ), which is in accordance with the experimental results. Thesaturated adsorption of PMAA-SMIPs/CMSs was the best (41.73 mg g -1 ). Besides, PMAA-SMIPs/CMSs show highest special selectivity for dibenzothiophene against benzothiophene, and the relative selectivity coefficient k 0 was 2.02. The computational simulation method can be effectively used in monomer screening. This work may help understand the mechanisms of polymerization and recognition process between SMIPs and template and design SMIPs with improved adsorption performance.

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Section: Resultsmentioning

confidence: 99%

Functional monomer screening and preparation of dibenzothiophene-imprinted polymers on the surface of carbon microsphere

et al. 2014

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“…The energy value of each compound was calculated 25 (see S1 †). 27 The potential energy of MAA-AML complex was À69.73 kcal mol À1 which is much larger than that of AM-AML complex implying that the interaction of AML and MAA was stronger than AML and AM. Using simulated annealing algorithm, CDOCKER programme in receptorligand interactions module set AML as receptor and function monomer as ligand.…”

Section: Computer Simulationmentioning

confidence: 92%

Adsorption behavior of a computer-aid designed magnetic molecularly imprinted polymer via response surface methodology

et al. 2015

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A novel magnetic molecularly imprinted polymer (MMIP) has been designed using flexible docking and molecular dynamics in computer simulation. Six kinds of representative functional monomers have been screened to obtain the optimal one, as well as optimizing its ratio to the template amlodipine (AML). Two MMIPs have been prepared with the most suitable functional monomer methacrylic acid (MAA) along with acrylamide (AM) as a comparison, in the ratio of 4 to AML. Fourier transform infrared (FT-IR) spectroscopy, transmission electron microscopy (TEM), scanning electron microscopy (SEM), and vibrating sample magnetometery (VSM) were used to characterize the structure, morphology and magnetic properties of the MMIPs. A static adsorption study was carried out with the help of response surface methodology (RSM) and in addition, adsorption kinetics and isotherms were studied to further explain the adsorption behavior. Three dihydropyridine calcium channel blockers (DHP-CCBs) as structural analogues and non-structural analogue penicillin V potassium were chosen for the selectivity study. The results showed that MMIP using MAA as functional monomer had a large adsorption capacity (53.77 mg mg À1 ) as well as a large imprinting factor (more than 2) and the adsorption behavior was in accordance with a pseudo-second-order model and Freundlich isotherm model. Due to the excellent properties of the polymer: good magnetic properties, large adsorption capacity and great selectivity for DHP-CCBs, a magnetic molecularly imprinted solid phase extraction with ultraviolet detection (M-MISPE-UV) method had been established, validated and applied to the analysis of AML in urine sample.

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“…Based on quantum mechanics (Prasad and Rai, ), the functional monomer and its corresponding polymerization solvents are selected by computer simulation. This method requires fewer experimental tests, is low cost and limits the use of environmentally hazardous wastes (Saloni et al ., ).…”

Section: Introductionmentioning

confidence: 97%

A novel molecularly imprinted method with computational simulation for the affinity isolation and knockout of baicalein from Scutellaria baicalensis

Huang

et al. 2015

Biomedical Chromatography

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A novel molecularly imprinted polymer (MIP) was synthesized by precipitation polymerization with baicalein (BAI) as the template and used as solid-phase extraction (SPE) adsorbent, aiming at the affinity isolation and selective knockout of BAI from Scutellaria baicalensis Georgi (SB). We used computational simulation to predict the optimal functional monomer, polymerization solvent and molar ratio of template to functional monomer. Characterization and performance tests revealed that MIP exhibited uniform spherical morphology, rapid binding kinetics, and higher adsorption capacity for BAI compared with nonimprinted polymer (NIP). The application of MIP in SPE coupled with high-performance liquid chromatography to extract BAI from SB showed excellent recovery (94.3%) and purity (97.0%). Not only the single BAI compound, but also the BAI-removed SB extract was obtained by one-step process. This new method is useful for isolation and knockout of key bioactive compounds from herbal medicines.

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Theoretical study of molecular interactions of TNT, acrylic acid, and ethylene glycol dimethacrylate – Elements of molecularly imprinted polymer modeling process

Cited by 38 publications

References 20 publications

Functional monomer screening and preparation of dibenzothiophene-imprinted polymers on the surface of carbon microsphere

Functional monomer screening and preparation of dibenzothiophene-imprinted polymers on the surface of carbon microsphere

Adsorption behavior of a computer-aid designed magnetic molecularly imprinted polymer via response surface methodology

A novel molecularly imprinted method with computational simulation for the affinity isolation and knockout of baicalein from Scutellaria baicalensis

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