A Novel Computational Approach for Development of Highly Selective Fenitrothion Imprinted Polymer: Theoretical Predictions and Experimental Validations

Barros, Leonardo Augusto de; Pereira, Leandro Alves; Custódio, Rogério; Rath, Susanne

doi:10.5935/0103-5053.20140009

Cited by 7 publications

(9 citation statements)

References 1 publication

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Computational simulation allows the evaluation of several components for IIP synthesis and their interaction; it is assumed that the formed complexes preserve their chemical structures after polymerization, thus, only the pre-polymerization system is modeled [ 32 , 33 ]. Therefore, the consideration of individual interactions among template, ligand, FM, cross-linker and solvent might significantly reduce the time and resources to choose the components for IIP synthesis.…”

Section: Introductionmentioning

confidence: 99%

Rational Design of an Ion-Imprinted Polymer for Aqueous Methylmercury Sorption

et al. 2020

View full text Add to dashboard Cite

Methylmercury (MeHg+) is a mercury species that is very toxic for humans, and its monitoring and sorption from environmental samples of water are a public health concern. In this work, a combination of theory and experiment was used to rationally synthesize an ion-imprinted polymer (IIP) with the aim of the extraction of MeHg+ from samples of water. Interactions among MeHg+ and possible reaction components in the pre-polymerization stage were studied by computational simulation using density functional theory. Accordingly, 2-mercaptobenzimidazole (MBI) and 2-mercaptobenzothiazole (MBT), acrylic acid (AA) and ethanol were predicted as excellent sulfhydryl ligands, a functional monomer and porogenic solvent, respectively. Characterization studies by scanning electron microscopy (SEM) and Brunauer–Emmett–Teller (BET) revealed the obtention of porous materials with specific surface areas of 11 m2 g−1 (IIP–MBI–AA) and 5.3 m2 g−1 (IIP–MBT–AA). Under optimized conditions, the maximum adsorption capacities were 157 µg g−1 (for IIP–MBI–AA) and 457 µg g−1 (for IIP–MBT–AA). The IIP–MBT–AA was selected for further experiments and application, and the selectivity coefficients were MeHg+/Hg2+ (0.86), MeHg+/Cd2+ (260), MeHg+/Pb2+ (288) and MeHg+/Zn2+ (1510), highlighting the material’s high affinity for MeHg+. The IIP was successfully applied to the sorption of MeHg+ in river and tap water samples at environmentally relevant concentrations.

show abstract

Section: Introductionmentioning

confidence: 99%

Rational Design of an Ion-Imprinted Polymer for Aqueous Methylmercury Sorption

et al. 2020

View full text Add to dashboard Cite

show abstract

“…Supplementary data (characteristic chromatogram, FTIR spectra, 13 C CP-MAS NMR spectra and scanning electron micrographs of MIP and NIP) are available free of charge at http://jbcs.sbq.org.br. …”

Section: Supplementary Informationmentioning

confidence: 99%

“…12, 2016 solvent among a set of reagents traditionally used in the formulation of a non-covalent MIP. [12][13][14][15][16][17] Until recently, molecular modeling has been used predominantly to study the interaction of the template with the FM and its influence on molecular recognition by the MIP. Only few papers reported in the literature have considered the effect of the solvent.…”

Section: Introductionmentioning

confidence: 99%

“…Reports have shown that methods such as the polarizable continuum model (PCM) provide the possibility of including solvent effects on energy calculations of complexes in pre-polymerization mixtures. 12,13,18 This solvent effect is approximated by placing the system into a cavity with a surface that is polarizable in accordance with the dielectric constant of the patterned solvent. 18 The aim of this study was to develop a MIP for the determination of hydrochlorothiazide (HCTZ), a thiazide diuretic widely employed as a first-line therapy for hypertension, either alone or in combination with other antihypertensive medications.…”

Section: Introductionmentioning

confidence: 99%

“…In a previous work, we used a novel computational approach based on the calculation of the Gibbs free energy to predict the optimal conditions to prepare a MIP for fenitrothion, the results of which were validated by an experimental approach. 13 Density functional theory (DFT) calculations have previously been used to select the best FM and porogenic Vol. 27, No.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Design of a New Molecularly Imprinted Polymer Selective for Hydrochlorothiazide Based on Theoretical Predictions Using Gibbs Free Energy

Barros¹,

Custódio²,

Rath³

2016

Journal of the Brazilian Chemical Society

Self Cite

View full text Add to dashboard Cite

A molecularly imprinted polymer (MIP) for the diuretic drug hydrochlorothiazide (HCTZ) based on theoretical predictions was developed. Molecular modeling calculations were performed to study the intermolecular interactions in the pre-polymerization mixture and to select a suitable functional monomer and a porogenic solvent for the synthesis of the MIP. To confirm the results of the theoretical predictions, three MIPs were synthesized and evaluated using the equilibrium batch rebinding method. A water-compatible MIP was prepared using HCTZ as the template and acrylamide as the functional monomer (FM) with ethylene glycol dimethacrylate as the cross-linker and tetrahydrofuran as the porogen. An imprinting factor of 8.24 was obtained. The polymer was characterized by Fourier transform infrared (FTIR), solid-state nuclear magnetic resonance, scanning electron microscopy, thermogravimetric analysis and nitrogen sorption porosimetry. In addition to HCTZ, six structurally related compounds were tested to evaluate the selectivity of the HCTZ-MIP, and cross-selectivity of the MIP was verified.

show abstract

Computer simulation aided preparation of molecularly imprinted polymers for separation of bilobalide

Huang

Zhang

et al. 2020

J Mol Model

View full text Add to dashboard Cite

A Novel Computational Approach for Development of Highly Selective Fenitrothion Imprinted Polymer: Theoretical Predictions and Experimental Validations

Cited by 7 publications

References 1 publication

Rational Design of an Ion-Imprinted Polymer for Aqueous Methylmercury Sorption

Rational Design of an Ion-Imprinted Polymer for Aqueous Methylmercury Sorption

Design of a New Molecularly Imprinted Polymer Selective for Hydrochlorothiazide Based on Theoretical Predictions Using Gibbs Free Energy

Computer simulation aided preparation of molecularly imprinted polymers for separation of bilobalide

Contact Info

Product

Resources

About