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Use of computational modeling in preparation and evaluation of surface imprinted xerogels for binding tetracycline

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Abstract

Linear alkyl alkoxysilanes (methoxy and ethoxy-based) of varying length were used in preparing tetracycline surface imprinted silica xerogels by the sol–gel process. The resulting xerogels were characterized in terms of binding tetracycline (TC) by using tritium-labeled TC. Results showed preferential binding in the ethoxysilane based xerogels in comparison to methoxysilane based xerogels. A computational approach using the interaction energy (IE) between TC and each alkyl alkoxysilane was deduced as a rational way of predicting the formulation that would provide the best analytical performance for a given molecularly imprinted xerogel (MIX). Hartree-Fock calculations revealed an increase in IE as the length of the carbon chain increases until an optimum value at C6 in both alkoxysilanes. This is consistent with the experimental results wherein the C6 xerogel formulation has the highest imprinting factor. These results show the potential of using computational modeling as a rational way of preparing surface imprinted materials.

“Use of computational modeling in the preparation and evaluation of surface imprinted xerogels for binding tetracycline”

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Acknowledgments

This material is based upon the work supported by the National Science Foundation (NSF) under Grant No. 0750321. Any opinions and conclusion or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the NSF. The author thanks Diana Aga, Frank V. Bright and Jochen Autschbach of the Department of Chemistry, University at Buffalo for all the support they gave at the start of the project. Support was also provided by the Center for Computational Research at the University at Buffalo.

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Authors and Affiliations

  1. Department of Chemistry and Physical Sciences, Pace University, One Pace Plaza, New York, NY, 10038, USA

    Samantha J. Pace, Eric Nguyen, Maximillian P. Baria & Elmer-Rico E. Mojica

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  1. Samantha J. Pace
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  2. Eric Nguyen
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  3. Maximillian P. Baria
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  4. Elmer-Rico E. Mojica
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Correspondence to Elmer-Rico E. Mojica.

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Pace, S.J., Nguyen, E., Baria, M.P. et al. Use of computational modeling in preparation and evaluation of surface imprinted xerogels for binding tetracycline. Microchim Acta 182, 69–76 (2015). https://doi.org/10.1007/s00604-014-1305-7

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  • DOI: https://doi.org/10.1007/s00604-014-1305-7

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