The Influence of Non-Covalent Complexation of -Viniferin on Its Antioxidant Activity: A Computational Investigation

Articles in Press

Document Type : Research Article

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Department of Chemistry, College of Science, King Faisal University, Al-Hofuf, 31982 Al-Ahsa, SAUDI ARABIA

Abstract

We carefully selected a stable conformation of -viniferin as a representative model within the oligostilbene family to evaluate the influence of non-covalent association on its antioxidant activity, using Density Functional Theory (DFT). We calculated the Bond Dissociation Enthalpies (BDEs) in different positions and in both gaseous and methanol phases. We noted that non-covalent complexation enhanced the antioxidant potential of -viniferin, particularly at positions where hydrogen bonding interactions are prevalent. Conversely, an increase in BDE values has been observed at positions where hydrogen bonding hinders effective electron donation, indicating reduced antioxidant activity upon complexation. We also found that positions that do not actively participate in hydrogen bonding within the complex maintain stable BDE values, preserving the antioxidant activity. Additionally, we explored the electro-molecular characteristics of -viniferin as single and complex forms. We found that non-covalent complexation has a limited impact on the molecule's electronic structure and reactivity. Our results emphasize the remarkable potential of non-covalent associations involving ε-viniferin as an enhanced antioxidant. This finding is anticipated to significantly contribute to the exploration and discovery of new, potent antioxidants.

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Iranian Journal of Chemistry and Chemical Engineering

Articles in Press, Accepted Manuscript
Available Online from 27 February 2024

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