Publication: Computational insights on sulfonamide imprinted polymers
Issued Date
2008-12-01
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ISSN
14203049
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2-s2.0-58149260362
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Mahidol University
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SCOPUS
Bibliographic Citation
Molecules. Vol.13, No.12 (2008), 3077-3091
Suggested Citation
Chartchalerm Isarankura-Na-Ayudhya, Chanin Nantasenamat, Prasit Buraparuangsang, Theeraphon Piacham, Lei Ye, Leif Bülow, Virapong Prachayasittikul Computational insights on sulfonamide imprinted polymers. Molecules. Vol.13, No.12 (2008), 3077-3091. doi:10.3390/molecules13123077 Retrieved from: https://repository.li.mahidol.ac.th/handle/20.500.14594/19056
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Computational insights on sulfonamide imprinted polymers
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Abstract
Molecular imprinting is one of the most efficient methods for preparing synthetic receptors that possess user defined recognition properties. Despite general success of non-covalent imprinting for a large variety of templates, some groups of compounds remain difficult to tackle due to their structural complexity. In this study we investigate preparation of molecularly imprinted polymers that can bind sulfonamide compounds, which represent important drug candidates. Compared to the biological system that utilizes metal coordinated interaction, the imprinted polymer provided pronounced selectivity when hydrogen bond interaction was employed in an organic solvent. Computer simulation of the interaction between the sulfonamide template and functional monomers pointed out that although methacrylic acid had strong interaction energy with the template, it also possessed high non-specific interaction with the solvent molecules of tetrahydrofuran as well as being prone to self-complexation. On the other hand, 1-vinylimidazole was suitable for imprinting sulfonamides as it did not cross-react with the solvent molecules or engage in self-complexation structures. © 2008 by the authors; licensee Molecular Diversity Preservation International.