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Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT
| ABSTRACT - Internet Electron. J. Mol. Des. June 2004, Volume 3, Number 6, 308-315 |
A Density Functional Theory Study on the Role of Electronic Properties
in the Antioxidant Activity of the Ajoene Molecule
Agnaldo Arroio, Káthia M. Honório, Paula Homem-de-Mello, Karen C. Weber, and Albérico B. F. da Silva
Internet Electron. J. Mol. Des. 2004, 3, 308-315
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Abstract:
The ajoene molecule is the main compound extracted of the
garlic and besides its potential antioxidant activity it also
presents several other biological properties such as to lower
blood pressure and cholesterol, fight infections and prevent
cancer. In this work we used the density functional theory
(DFT) method with the aim to calculate some electronic
molecular properties of the ajoene molecule and correlate them
with its potential antioxidant activity. From the results obtained
in this work, we verified that the E-ajoene (the trans structure)
is more stable than the Z-ajoene (the cis structure), has a high
electron-accepting character and a great probability of
interacting with the biological receptor through a charge
transfer mechanism.
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