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Theoretical study of DHEA: comparative HF and DFT calculations of the electronic properties of a complex between DHEA and serotonin

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Abstract

Molecular parameters (interatomic distances and angles, total atomic charge, dipole moments) of DHEA (Dehydroepiandrosterone), serotonin and of their putative complex including its heat of formation, have been computed in an ab initio comparative study involving HF and DFT calculations. The 6-31G* basis set and the B3LYP functional were employed. The aim of this study is to emphasize by DFT calculation the possible existence of a complex between DHEA and serotonin that may have the properties of a new drug. A Natural Bond Orbital analysis description offers supplementary details for the structure of the molecular units and their interaction.

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Acknowledgements

The authors thank the French “Ministère de l’Education et de la Recherche” for offering J. Weinberg a temporary associate professorship at the ENSCM and the Roumanian National Council of Research for a CNCSIS grant for F. Cimpoesu (no. 1422/2005).

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Authors and Affiliations

  1. Ecole Nationale Supérieure de Chimie de Montpellier (UMR 5618-ENSCM-CNRS-UM I), Rue de l’Ecole Normale 8, 34296, Montpellier cedex 5, France

    Dan A. Lerner

  2. “I.G.Murgulescu” Physical Chemistry Institute of the Romanian Academy, Spl Independentei 202, Bucharest, Romania

    Josette Weinberg & Fanica Cimpoesu

  3. Ecological University of Bucharest, Bucharest, Romania

    Constantin Balaceanu-Stolnici

Authors
  1. Dan A. Lerner
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  2. Josette Weinberg
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  3. Fanica Cimpoesu
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  4. Constantin Balaceanu-Stolnici
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Correspondence to Dan A. Lerner.

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Lerner, D.A., Weinberg, J., Cimpoesu, F. et al. Theoretical study of DHEA: comparative HF and DFT calculations of the electronic properties of a complex between DHEA and serotonin. J Mol Model 12, 146–151 (2006). https://doi.org/10.1007/s00894-005-0007-9

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  • DOI: https://doi.org/10.1007/s00894-005-0007-9

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