Computational Design of a Selective Molecular Imprinted Polymer for Extraction of Pseudoephedrine from Plasma and Determination by HPLC

Ahmadi, Farhad; Sadeghi, Taiebeh; Ataie, Zahra; Rahimi‐Nasrabadi, Mehdi; Eslami, Neda

doi:10.1080/22297928.2017.1353920

Cited by 5 publications

(2 citation statements)

References 42 publications

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“…Washing is a crucial step in developing an MISPE procedure because the general procedure for reducing problems of nonspecific adsorption is the selection of a proper washing solvent prior to elution. 43 As can be seen in Figure 4A, acetonitrile is excellent solvent for washing. The recovery was 0.57% ± 0.12% for MIP3 and 16.09% ± 1.31% for NIP3.…”

Section: Optimization Of the Mispe Conditionmentioning

confidence: 91%

Rational design of salmeterol xinafoate imprinted polymer through computational method: Functional monomer and crosslinker selection

Suryana

Mutakin

Rosandi

et al. 2021

Polymers for Advanced Techs

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A molecular imprinted polymer (MIP) was computationally designed and synthesized for the selective extraction of salmeterol xinafoate (SLX) from human serum. In this study, semi-empirical PM3 calculations were used to find a suitable functional monomer (FM), the ratio of template (T) to FM, and types of crosslinkers. MIPs were synthesized with 2-hydroxyethyl methacrylate (HEMA) with T:FM mol ratios of 1:6 and 1:4 and ethylene glycol dimethacrylate (EGDMA) or trimethylolpropane trimethacrylate (TRIM) as a crosslinker. On the basis of computational and experimental results, HEMA and TRIM in the mol ratio 1:6 of T-FM (MIP3) were found to be the best choices of FM and crosslinker, respectively. These polymers were then used as a selective sorbent to develop a molecularly imprinted solid-phase extraction procedure followed by high performance liquid chromatography with UV detection for the determination of SLX in serum. The extraction ability of MIP3 was excellent with a recovery of 92.17% ± 2.66% of SLX in spiked serum, and 91.15% ± 1.12% when SLX was spiked as a mixture with another analogous structure. By comparing the performance of the synthesized sorbent with a C-18 cartridge with a recovery of 79.11% ± 2.96%, it was determined that MIP had better performance over the latter. On the basis of these results, the imprinted receptor MIPs, especially MIP 3, can be applied for the direct extraction of SLX in clinical analysis.

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Section: Optimization Of the Mispe Conditionmentioning

confidence: 91%

Rational design of salmeterol xinafoate imprinted polymer through computational method: Functional monomer and crosslinker selection

Suryana

Mutakin

Rosandi

et al. 2021

Polymers for Advanced Techs

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show abstract

“…The MIP prepared under this condition exhibits the ideal affinity and selectivity for the target molecule. Farhad et al [ 112 ] calculated and synthesized a new MIP of ephedrine. They used the restricted Hartree–Fock method in DFT and then applied the Podient continuum model to simulate and calculate the optimal polymerization solvent.…”

Section: Computational Simulation and Design Of New Mipsmentioning

confidence: 99%

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

Liu

Wang

et al. 2021

Polymers

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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.

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Study on monomer functional suitability toward sofosbuvir in molecularly imprinted polymer: In silico and experimental study

Wisnuwardhani,

Ibrahim,

Mukti

et al. 2023

Composites Part C: Open Access

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Computational Design of a Selective Molecular Imprinted Polymer for Extraction of Pseudoephedrine from Plasma and Determination by HPLC

Cited by 5 publications

References 42 publications

Rational design of salmeterol xinafoate imprinted polymer through computational method: Functional monomer and crosslinker selection

Rational design of salmeterol xinafoate imprinted polymer through computational method: Functional monomer and crosslinker selection

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

Study on monomer functional suitability toward sofosbuvir in molecularly imprinted polymer: In silico and experimental study

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