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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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