Study of Target Recognition of MAA-based Molecularly Imprinted Polymer (MIP) Using Density Functional Theory (DFT) Computation on the Interaction of Methacrylic Acid (MAA)-D-Glucose

Widayani^1, , T D K Wungu^{1, 2}, S E Marsha¹ and Suprijadi^{2, 3}

¹Nuclear Physics and Biophysics Research Division, Faculty of Mathematics and Natural Sciences Institut Teknologi Bandung, Bandung, Indonesia

²Research Center for Nanosciences and Nanotechnology Institut Teknologi Bandung, Bandung, Indonesia

³High Energy Physics Theory and Instrumentation Physics Research Division, Faculty of Mathematics and Natural Sciences Institut Teknologi Bandung, Bandung, Indonesia

Cite this paper:
Widayani, T D K Wungu, S E Marsha and Suprijadi. Study of Target Recognition of MAA-based Molecularly Imprinted Polymer (MIP) Using Density Functional Theory (DFT) Computation on the Interaction of Methacrylic Acid (MAA)-D-Glucose. Journal of Polymer and Biopolymer Physics Chemistry. 2017; 5(1):10-12. doi: 10.12691/jpbpc-5-1-2

Abstract

Methacrylic Acid (MAA) based Molecularly Imprinted Polymer (MIP) is potentially used as an active material for biosensor. MIP is prepared to contain cavities that are leaved by template molecules. In the next time, target molecules that have a similar physical structure and properties with that of target molecules, can be trapped in the cavities. The main mechanism of the target recognition is the similarity of the space structure of the cavities and target molecules, but the molecular interaction between MAA and target molecules is also important. In this study, the interaction between two MAA molecules and one D-Glucose molecule is investigated using the Density Functional Theory (DFT). In the calculation, the Gaussian 09 with B3LYP and 631+G(d) basis sets is used to calculate all the electronic properties. The presence of the interaction was observed through the changes of the distances between specified atoms of the two molecules. The result is in line with the previous experimental study on potentiometric measurement of MAA-based MIP sensor for D-glucose as target molecule.

Keywords:
D-glucose template MAA-based molecularly imprinted polymer DFT

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