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The role of hydrogen bonds in an aqueous solution of acetylsalicylic acid: a molecular dynamics simulation study

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Abstract

This work focuses on the role of the dynamic hydrogen bonds (HB) formed in an aqueous solution of aspirin using molecular dynamics simulation. The statistics reveal the existence of internal HB that inhibit the rotational movements of the acetyl and the carboxylic acid groups, forcing the molecule to adopt a closed conformer structure in water, and playing an important role in stabilizing this conformation.

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Acknowledgments

M.C.D. is a member of Research Career of la Comisión de Investigaciones Científicas de la Provincia de Buenos Aires, Argentina, (CICPBA). J.R.X.O. is a member of the Research Career of el Consejo Nacional de Investigaciones Científicas y Técnicas, Argentina, (CONICET) and Professor of la Facultad de Ciencias Exactas de la Universidad Nacional de La Plata, Argentina (FCE-UNLP). This work was partially funded by eL Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET), la Comisión de Investigaciones Científicas de la Provincia de Buenos Aires (CICPBA), la Universidad Nacional de La Plata (UNLP) and La Agencia Nacional de Promoción Científica y Tecnológica de Argentina, (ANPCyT). M.C.D. also gratefully acknowledges a research financial support from CICPBA.

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Authors and Affiliations

  1. Instituto de Fisica de Líquidos y Sistemas Biológicos (IFLYSIB)–CONICET-UNLP-CICPBA, CICPBA, C.C. 565, B1900BTE, La Plata, Argentina

    Maria Cristina Donnamaria

  2. Instituto de Fisica de Líquidos y Sistemas Biológicos (IFLYSIB)–CONICET-UNLP-CICPBA, CONICET, C.C. 565, B1900BTE, La Plata, Argentina

    Juan Roberto de Xammar Oro

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  1. Maria Cristina Donnamaria
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  2. Juan Roberto de Xammar Oro
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Correspondence to Maria Cristina Donnamaria.

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Donnamaria, M.C., de Xammar Oro, J.R. The role of hydrogen bonds in an aqueous solution of acetylsalicylic acid: a molecular dynamics simulation study. J Mol Model 17, 2485–2490 (2011). https://doi.org/10.1007/s00894-010-0930-2

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  • DOI: https://doi.org/10.1007/s00894-010-0930-2

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