Computational design and synthesis of molecular imprinted polymers for selective extraction of allopurinol from human plasma

Journal of Chromatography. B, Analytical Technologies in the Biomedical and Life Sciences
Mehrdad TabandehMeisam Hasheminejad

Abstract

The present study was focused on the rational development of polymers for selective extraction of allopurinol (ALP) from human plasma. Therefore, a computational modeling approach was combined with the molecular imprinting technology to obtain the polymers. The computational approach was used in order to screen the functional monomers as well as the polymerization solvents for rational design of molecular imprinted polymers (MIPs). It was based on the comparison of the binding energy (ΔE) of the formed complexes between the template molecule and different functional monomers. In the design, the effect of the polymerization solvent was also included using the polarizable continuum model. The theoretical calculation results showed that among virtual solvents tested, acrylamide (AAM) gave the largest ΔE while acrylonitrile (ACN) gave the smallest ΔE in acetone. Therefore, the MIP prepared using AAM as functional monomer in acetone was desired. To examine the validity of this approach, three MIPs were synthesized with different functional monomers i.e. AAM, acrylic acid (AA), and ACN, and then evaluated using Langmuir-Freundlich (LF) isotherm. The results obtained from this experiment confirmed the computational results that the MI...Continue Reading

References

Feb 18, 1993·Nature·G VlatakisK Mosbach
Feb 24, 2001·Journal of Chromatography. a·B Sellergren

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Citations

Jan 1, 2013·Materials Science & Engineering. C, Materials for Biological Applications·Heydar AqababaMasoomeh Emadi
Apr 25, 2015·Journal of Pharmaceutical and Biomedical Analysis·Huikai ShaoKang Li
Oct 18, 2016·Acta Pharmaceutica : a Quarterly Journal of Croatian Pharmaceutical Society and Slovenian Pharmaceutical Society, Dealing with All Branches of Pharmacy and Allied Sciences·Moamen S RefatAhmed M Naglah

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