The Use of Computational Methods for the Development of Molecularly Imprinted Polymers

Overview

Journal Polymers (Basel)

Publisher MDPI

Date 2021 Sep 10

PMID 34502881

Citations 10

Authors

Ian A Nicholls

Kerstin Golker

Gustaf D Olsson

Subramanian Suriyanarayanan

Jesper G Wiklander

Affiliations

Soon will be listed here.

Abstract

Recent years have witnessed a dramatic increase in the use of theoretical and computational approaches in the study and development of molecular imprinting systems. These tools are being used to either improve understanding of the mechanisms underlying the function of molecular imprinting systems or for the design of new systems. Here, we present an overview of the literature describing the application of theoretical and computational techniques to the different stages of the molecular imprinting process (pre-polymerization mixture, polymerization process and ligand-molecularly imprinted polymer rebinding), along with an analysis of trends within and the current status of this aspect of the molecular imprinting field.

Citing Articles

Future Perspectives on the Automation and Biocompatibility of Molecularly Imprinted Polymers for Healthcare Applications.

Garg S, Singla P, Kaur S, Canfarotta F, Velliou E, Dawson J Macromolecules. 2025; 58(3):1157-1168.

PMID: 39958488 PMC: 11823616. DOI: 10.1021/acs.macromol.4c01621.

A Molecularly Imprinted Polymer-Based Porous Silicon Optical Sensor for Quercetin Detection in Wines.

Di Giulio T, Asif I, Corsi M, Rajpal S, Mizaikoff B, Ditaranto N ACS Appl Mater Interfaces. 2025; 17(8):12663-12675.

PMID: 39932931 PMC: 11873946. DOI: 10.1021/acsami.4c21238.

Computer-Assisted Strategies as a Tool for Designing Green Monomer-Based Molecularly Imprinted Materials.

Sobiech M Int J Mol Sci. 2024; 25(23).

PMID: 39684622 PMC: 11641087. DOI: 10.3390/ijms252312912.

Rational design based on multi-monomer simultaneous docking for epitope imprinting of SARS-CoV-2 spike protein.

Rajpal S, Batista A, Gross R, Munch J, Mizaikoff B, Mishra P Sci Rep. 2024; 14(1):23057.

PMID: 39367029 PMC: 11452659. DOI: 10.1038/s41598-024-73114-3.

Rational Design of Non-Covalent Imprinted Polymers Based on the Combination of Molecular Dynamics Simulation and Quantum Mechanics Calculations.

Yu X, Mo J, Yan M, Xin J, Cao X, Wu J Polymers (Basel). 2024; 16(16).

PMID: 39204477 PMC: 11360439. DOI: 10.3390/polym16162257.

References

Mazouz Z, Mokni M, Fourati N, Zerrouki C, Barbault F, Seydou M . Computational approach and electrochemical measurements for protein detection with MIP-based sensor. Biosens Bioelectron. 2020; 151:111978. DOI: 10.1016/j.bios.2019.111978. View

Del Sole R, Lazzoi M, Arnone M, Della Sala F, Cannoletta D, Vasapollo G . Experimental and computational studies on non-covalent imprinted microspheres as recognition system for nicotinamide molecules. Molecules. 2009; 14(7):2632-49. PMC: 6255334. DOI: 10.3390/molecules14072632. View

Page M, Jencks W . Entropic contributions to rate accelerations in enzymic and intramolecular reactions and the chelate effect. Proc Natl Acad Sci U S A. 1971; 68(8):1678-83. PMC: 389269. DOI: 10.1073/pnas.68.8.1678. View

Lulinski P, Maciejewska D, Bamburowicz-Klimkowska M, Szutowski M . Dopamine-imprinted polymers: template-monomer interactions, analysis of template removal and application to solid phase extraction. Molecules. 2007; 12(11):2434-49. PMC: 6149085. DOI: 10.3390/12112434. View

Levi L, Srebnik S . Simulation of protein-imprinted polymers. 2. Imprinting efficiency. J Phys Chem B. 2010; 114(50):16744-51. DOI: 10.1021/jp108762t. View

Kempe H, Parareda Pujolras A, Kempe M . Molecularly imprinted polymer nanocarriers for sustained release of erythromycin. Pharm Res. 2014; 32(2):375-88. DOI: 10.1007/s11095-014-1468-2. View

Yilmaz V, Arslan Z, Hazer O, Yilmaz H . Selective solid phase extraction of copper using a new Cu(II)-imprinted polymer and determination by inductively coupled plasma optical emission spectroscopy (ICP-OES). Microchem J. 2014; 114:66-72. PMC: 3915737. DOI: 10.1016/j.microc.2013.12.002. View

Prasad B, Kumar A . Development of molecularly imprinted polymer nanoarrays of N-acryloyl-2-mercaptobenzamide on a silver electrode for ultratrace sensing of uracil and 5-fluorouracil. J Mater Chem B. 2020; 3(28):5864-5876. DOI: 10.1039/c5tb00678c. View

Alizadeh T, Bagherzadeh A, Shamkhali A . Synthesis of nano-sized stereoselective imprinted polymer by copolymerization of (S)-2-(acrylamido) propanoic acid and ethylene glycol dimethacrylate in the presence of racemic propranolol and copper ion. Mater Sci Eng C Mater Biol Appl. 2016; 63:247-55. DOI: 10.1016/j.msec.2016.02.077. View

10.

Svenson J, Karlsson J, Nicholls I . 1H nuclear magnetic resonance study of the molecular imprinting of (-)-nicotine: template self-association, a molecular basis for cooperative ligand binding. J Chromatogr A. 2004; 1024(1-2):39-44. DOI: 10.1016/j.chroma.2003.09.064. View

11.

Altintas Z, Abdin M, Tothill A, Karim K, Tothill I . Ultrasensitive detection of endotoxins using computationally designed nanoMIPs. Anal Chim Acta. 2016; 935:239-48. DOI: 10.1016/j.aca.2016.06.013. View

12.

Subrahmanyam S, Piletsky S, Piletska E, Chen B, Karim K, Turner A . "Bite-and-Switch" approach using computationally designed molecularly imprinted polymers for sensing of creatinine. Biosens Bioelectron. 2001; 16(9-12):631-7. DOI: 10.1016/s0956-5663(01)00191-9. View

13.

Tavakoli Z, Soleimani M, Alavi Nikje M . Evaluation of an Experimentally Designed Molecular Imprinted Polyurethane Foam Performance for Extraction of Alprazolam. J Chromatogr Sci. 2019; 57(7):662-670. DOI: 10.1093/chromsci/bmz032. View

14.

Nicholls I, Andersson H, Charlton C, Henschel H, Karlsson B, Karlsson J . Theoretical and computational strategies for rational molecularly imprinted polymer design. Biosens Bioelectron. 2009; 25(3):543-52. DOI: 10.1016/j.bios.2009.03.038. View

15.

Xi S, Zhang K, Xiao D, He H . Computational-aided design of magnetic ultra-thin dummy molecularly imprinted polymer for selective extraction and determination of morphine from urine by high-performance liquid chromatography. J Chromatogr A. 2016; 1473:1-9. DOI: 10.1016/j.chroma.2016.09.074. View

16.

Wang J, Wolf R, Caldwell J, Kollman P, Case D . Development and testing of a general amber force field. J Comput Chem. 2004; 25(9):1157-74. DOI: 10.1002/jcc.20035. View

17.

Afsharipour R, Dadfarnia S, Haji Shabani A, Kazemi E . Design of a pseudo stir bar sorptive extraction using graphenized pencil lead as the base of the molecularly imprinted polymer for extraction of nabumetone. Spectrochim Acta A Mol Biomol Spectrosc. 2020; 238:118427. DOI: 10.1016/j.saa.2020.118427. View

18.

Dong C, Li X, Guo Z, Qi J . Development of a model for the rational design of molecular imprinted polymer: computational approach for combined molecular dynamics/quantum mechanics calculations. Anal Chim Acta. 2009; 647(1):117-24. DOI: 10.1016/j.aca.2009.05.040. View

19.

Pesavento M, Merli D, Biesuz R, Alberti G, Marchetti S, Milanese C . A MIP-based low-cost electrochemical sensor for 2-furaldehyde detection in beverages. Anal Chim Acta. 2020; 1142:201-210. DOI: 10.1016/j.aca.2020.10.059. View

20.

OMahony J, Moloney M, McCormack M, Nicholls I, Mizaikoff B, Danaher M . Design and implementation of an imprinted material for the extraction of the endocrine disruptor bisphenol A from milk. J Chromatogr B Analyt Technol Biomed Life Sci. 2013; 931:164-9. DOI: 10.1016/j.jchromb.2013.05.025. View