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Biophysical and thermodynamic studies of sulfur and selenium analogues of threonine in gas and solution phases

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Abstract

The essential biological role of seleno amino acids has been approved in many theoretical and experimental studies. These seleno amino acids may deliver selenium to cells to prevent cancer or resist infections. In this research, d-threonine and its oxygen, sulfur, and selenium analogues were analysed using the second order Møller–Plesset theory (MP2) and density functional theory (DFT). The neutral and zwitterion forms were investigated to predict the most stable forms in the gas and aqueous phases. The polarizable continuum models within the self-consistent reaction field method (SCRF) were applied to simulate the solvent effect. Calculations confirmed that the zwitterion form of all analogues is the most stable form of threonine in water. In the gas and solution phases, the selenium analogue had the lowest energy, followed by the sulfur analogue, and then by the oxygen analogue with the highest energy. Thermodynamic parameters and molecular orbital analysis are listed and discussed in this study.

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Authors and Affiliations

  1. Department of Physics, College of Education, University of Salahaddin, 44001, Erbil, Iraq

    Edrees M. Harki

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  1. Edrees M. Harki
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Correspondence to Edrees M. Harki.

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Harki, E.M. Biophysical and thermodynamic studies of sulfur and selenium analogues of threonine in gas and solution phases. Monatsh Chem 152, 1307–1313 (2021). https://doi.org/10.1007/s00706-021-02854-z

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  • DOI: https://doi.org/10.1007/s00706-021-02854-z

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