Density functional theory in investigation of pseudo-immunological specificity of the "artificial receptor" against melamine
DOI:
https://doi.org/10.15587/1729-4061.2014.27658Keywords:
artificial receptor, molecular imprinting, melamine, density functional theory, pseudo-immunological specificityAbstract
In this paper, computational approach for pseudo-immunological specificity investigation of acrylamido-2-methyl-1-propanesulfonic acid (AMPSA), acrylic acid and itaconic acid to a molecule of melamine was developed based on DFT-calculations at the level of theory Rw97XD / 6-31G (d). It should be noted that improving of the ligand-selectivity of "artificial receptor" is an important step in order to achieve sensors with high selectivity. The results of computational experiments show that among the considered monomers AMPSA is most suitable for further synthesis of "artificial receptor" for melamine, as formed the strongest complex with melamine. Conducted theoretical research can be the basis for developing a sensor for melamine, which due to the presence of "artificial receptor" of AMPSA will provide a high selectivity of detection.
References
1. Muzyka, K. (2014). Current Trends in the Development of the Electrochemiluminescent Immunosensors. Biosensors and Bioelectronics, 54, 393–407. doi: 10.1016/j.bios.2013.11.011
2. Moreno-Bondi, M. C., Benito-Peña, M. E., Urraca, J. L., Orellana, G. (2012). Immuno-Like Assays and Biomimetic Microchips. Top Curr. Chem, 325, 111–164. doi: 10.1007/128_2010_94.
3. Whitcombe, M. J., Kirsch N., Nicholls I. A. (2014). Molecular imprinting science and technology: A survey of the literature for the years 2004-2011. J. of Mol. Rec., 27, 297–401. doi: 10.1002/jmr.2347.
4. Muzyka, K., Piletsky, S. Rozhitskii, M. (2013). Chap.5 inHandbook of Molecularly Imprinted Polymers. A Smither Group Company, UK, 197–228.
5. Nicholls, I. A., Karlsson, C. G., Olsson, G. D., Rosengren, A. M. (2013). Computational strategies for the design and study of molecularly imprinted materials. Industrial and Engineering Chemistry Research., 52, 13900–13909. doi: 10.1021/ie3033119.
6. Chu, C. Y., Wang, C. C. (2013). Toxicity of melamine: the public health concern. J. of environmental science and health, Part C: Environmental carcinogenesis and ecotoxicology reviews, 31, 342–386. doi: 10.1080/10590501.2013.844758.
7. Sharma, K., Paradakar, M. (2010). The melamine adulteration scandal (Review). Food Security, 2, 97–107. doi : 10.1007/s12571-009-0048-5
8. Muzyka, К. М. (2014). Computational strategy in rational choice of functional monomers for "artificial receptor" synthesis on melamine. Sensors electronics and microsystem technology, 11, 33–41.
9. Simon, S., Duran, M., Dannenberg, J. J. (1996). How does basis set superposition error change the potential surfaces for hydrogen bonded dimers? J. Chem. Phys., 105, 11024–11031. doi : 10.1063/1.472902.
10. Cossi, M., Rega, N., Scalmani, G., Barone, V. (2003). Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model. J. Comp. Chem., 24, 669–681. doi: 10.1002/jcc.10189
Downloads
Published
How to Cite
Issue
Section
License
Copyright (c) 2014 Катерина Миколаївна Музика
![Creative Commons License](http://i.creativecommons.org/l/by/4.0/88x31.png)
This work is licensed under a Creative Commons Attribution 4.0 International License.
The consolidation and conditions for the transfer of copyright (identification of authorship) is carried out in the License Agreement. In particular, the authors reserve the right to the authorship of their manuscript and transfer the first publication of this work to the journal under the terms of the Creative Commons CC BY license. At the same time, they have the right to conclude on their own additional agreements concerning the non-exclusive distribution of the work in the form in which it was published by this journal, but provided that the link to the first publication of the article in this journal is preserved.
A license agreement is a document in which the author warrants that he/she owns all copyright for the work (manuscript, article, etc.).
The authors, signing the License Agreement with TECHNOLOGY CENTER PC, have all rights to the further use of their work, provided that they link to our edition in which the work was published.
According to the terms of the License Agreement, the Publisher TECHNOLOGY CENTER PC does not take away your copyrights and receives permission from the authors to use and dissemination of the publication through the world's scientific resources (own electronic resources, scientometric databases, repositories, libraries, etc.).
In the absence of a signed License Agreement or in the absence of this agreement of identifiers allowing to identify the identity of the author, the editors have no right to work with the manuscript.
It is important to remember that there is another type of agreement between authors and publishers – when copyright is transferred from the authors to the publisher. In this case, the authors lose ownership of their work and may not use it in any way.