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

Li, Hong; He, Hongliang; Huang, Jiaojiao; Wang, Chong‐Zhi; Gu, Xiaoli; Gao, Yizhou; Zhang, Hongjuan; Du, Shouying; Chen, Lina; Yuan, Chun‐Su

doi:10.1002/bmc.3525

Cited by 13 publications

(4 citation statements)

References 31 publications

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“…When using tetrahydrofuran and ethanol-acetonitrile (2:3, v / v ) as the porogens, the Q and IF of the SBA-15@MT-MIPs were not the highest. It was indicated that the hydrogen bond interaction between templates (Rb 1 , Rg 1 and R 1 ) and AM in ethanol was stronger than the other choices mentioned [45]. Rb 1 , Rg 1 and R 1 were sparingly soluble in ethanol-acetonitrile (2:3, v / v ), whereas slightly soluble in tetrahydrofuran.…”

Section: Resultsmentioning

confidence: 99%

The Multi-Template Molecularly Imprinted Polymer Based on SBA-15 for Selective Separation and Determination of Panax notoginseng Saponins Simultaneously in Biological Samples

et al. 2017

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Abstract:The feasible, reliable and selective multi-template molecularly imprinted polymers (MT-MIPs) based on SBA-15 (SBA-15@MT-MIPs) for the selective separation and determination of the trace level of ginsenoside Rb 1 (Rb 1 ), ginsenoside Rg 1 (Rg 1 ) and notoginsenoside R 1 (R 1 ) simultaneously from biological samples were developed. The polymers were constructed by SBA-15 as support, Rb 1 , Rg 1 , R 1 as multi-template, acrylamide (AM) as functional monomer and ethylene glycol dimethacrylate (EGDMA) as cross-linker. The new synthetic SBA-15@MT-MIPs were satisfactorily applied to solid-phase extraction (SPE) coupled with high performance liquid chromatography (HPLC) for the separation and determination of trace Rb 1 , Rg 1 and R 1 in plasma samples. Under the optimized conditions, the limits of detection (LODs) and quantitation (LOQs) of the proposed method for Rb 1 , Rg 1 and R 1 were in the range of 0.63-0.75 ng·mL −1 and 2.1-2.5 ng·mL −1 , respectively. The recoveries of R 1 , Rb 1 and Rg 1 were obtained between 93.4% and 104.3% with relative standard deviations (RSDs) in the range of 3.3-4.2%. All results show that the obtained SBA-15@MT-MIPs could be a promising prospect for the practical application in the selective separation and enrichment of trace Panax notoginseng saponins (PNS) in the biological samples.

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Section: Resultsmentioning

confidence: 99%

The Multi-Template Molecularly Imprinted Polymer Based on SBA-15 for Selective Separation and Determination of Panax notoginseng Saponins Simultaneously in Biological Samples

et al. 2017

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“…PM3 and DFT calculation methods were also used to simulate and calculate the monomers with the strongest interaction with disulfoton [ 102 ], chlorogenic acid [ 103 ], and amoxicillin [ 104 ], as well as the best ratio between the two. This method can be further used to calculate the solution energies of baicalein and acrylamide complexes in different solvents to screen the best polymerization solvent [ 105 ].…”

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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“…Several studies have shown that MIP development requires up to a dozen different polymers in order to obtain the most suitable composition for optimal performance [12][13][14]. Hence, using computation in this design will ensure that high-affinity polymers with a rational design are produced, an endeavor that saves time and resources [15][16][17][18][19][20]. Using computers as research tools allows performing a large number of calculations and simulations in order to select the most suitable structure and composition of functional monomer, template, crosslinker, and porogen/solvent [21].…”

Section: Introductionmentioning

confidence: 99%

An Update on Molecularly Imprinted Polymer Design through a Computational Approach to Produce Molecular Recognition Material with Enhanced Analytical Performance

et al. 2021

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Molecularly imprinted polymer (MIP) computational design is expected to become a routine technique prior to synthesis to produce polymers with high affinity and selectivity towards target molecules. Furthermore, using these simulations reduces the cost of optimizing polymerization composition. There are several computational methods used in MIP fabrication and each requires a comprehensive study in order to select a process with results that are most similar to properties exhibited by polymers synthesized through laboratory experiments. Until now, no review has linked computational strategies with experimental results, which are needed to determine the method that is most appropriate for use in designing MIP with high molecular recognition. This review will present an update of the computational approaches started from 2016 until now on quantum mechanics, molecular mechanics and molecular dynamics that have been widely used. It will also discuss the linear correlation between computational results and the polymer performance tests through laboratory experiments to examine to what extent these methods can be relied upon to obtain polymers with high molecular recognition. Based on the literature search, density functional theory (DFT) with various hybrid functions and basis sets is most often used as a theoretical method to provide a shorter MIP manufacturing process as well as good analytical performance as recognition material.

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

Cited by 13 publications

References 31 publications

The Multi-Template Molecularly Imprinted Polymer Based on SBA-15 for Selective Separation and Determination of Panax notoginseng Saponins Simultaneously in Biological Samples

The Multi-Template Molecularly Imprinted Polymer Based on SBA-15 for Selective Separation and Determination of Panax notoginseng Saponins Simultaneously in Biological Samples

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

An Update on Molecularly Imprinted Polymer Design through a Computational Approach to Produce Molecular Recognition Material with Enhanced Analytical Performance

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