Comparative Study of Antioxidant Potential of Selected Dietary Vitamins; Computational Insights
Density functional theory (DFT) was used to explore the antioxidant properties of some naturally occurring dietary vitamins, and the reaction enthalpies related to various mechanisms of primary antioxidant action, i.e., hydrogen atom transfer, single electron transfer−proton transfer, and...
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| Format: | Article |
| Language: | English |
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MDPI AG
2019-04-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/24/9/1646 |
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| author | Dinesh R. Pandithavidana Samith B. Jayawardana |
| author_facet | Dinesh R. Pandithavidana Samith B. Jayawardana |
| author_sort | Dinesh R. Pandithavidana |
| collection | DOAJ |
| description | Density functional theory (DFT) was used to explore the antioxidant properties of some naturally occurring dietary vitamins, and the reaction enthalpies related to various mechanisms of primary antioxidant action, i.e., hydrogen atom transfer, single electron transfer−proton transfer, and sequential proton loss−electron transfer were discussed in detail. B3LYP, M05-2X, and M06-2X functionals were utilized in this work. For aqueous phase studies, the integral equation formalism polarized continuum model (IEF−PCM) was employed. From the outcomes, hydrogen atom transfer (HAT) was the most probable mechanism for the antioxidant action of this class of compounds. Comparison of found results with experimental data (available in literature), vitamin C possesses the lowest enthalpy values for both proton affinity (PA) and bond dissociation energy (BDE)in the aqueous phase, suggesting it as the most promising candidate as an antioxidant. Accordingly, these computational insights encourage the design of structurally novel, simple vitamins which will be more economical and beneficial in the pharmaceutical industry. |
| first_indexed | 2024-12-10T07:01:52Z |
| format | Article |
| id | doaj.art-ea9c169c929e46608b082ef404ef8451 |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-12-10T07:01:52Z |
| publishDate | 2019-04-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-ea9c169c929e46608b082ef404ef84512022-12-22T01:58:19ZengMDPI AGMolecules1420-30492019-04-01249164610.3390/molecules24091646molecules24091646Comparative Study of Antioxidant Potential of Selected Dietary Vitamins; Computational InsightsDinesh R. Pandithavidana0Samith B. Jayawardana1Department of Chemistry, Faculty of Science, University of Kelaniya, Kelaniya 11600, Sri LankaDepartment of Chemistry, Faculty of Science, University of Kelaniya, Kelaniya 11600, Sri LankaDensity functional theory (DFT) was used to explore the antioxidant properties of some naturally occurring dietary vitamins, and the reaction enthalpies related to various mechanisms of primary antioxidant action, i.e., hydrogen atom transfer, single electron transfer−proton transfer, and sequential proton loss−electron transfer were discussed in detail. B3LYP, M05-2X, and M06-2X functionals were utilized in this work. For aqueous phase studies, the integral equation formalism polarized continuum model (IEF−PCM) was employed. From the outcomes, hydrogen atom transfer (HAT) was the most probable mechanism for the antioxidant action of this class of compounds. Comparison of found results with experimental data (available in literature), vitamin C possesses the lowest enthalpy values for both proton affinity (PA) and bond dissociation energy (BDE)in the aqueous phase, suggesting it as the most promising candidate as an antioxidant. Accordingly, these computational insights encourage the design of structurally novel, simple vitamins which will be more economical and beneficial in the pharmaceutical industry.https://www.mdpi.com/1420-3049/24/9/1646antioxidantHATSET–PTSPLETBDEIPPDEPAETE |
| spellingShingle | Dinesh R. Pandithavidana Samith B. Jayawardana Comparative Study of Antioxidant Potential of Selected Dietary Vitamins; Computational Insights Molecules antioxidant HAT SET–PT SPLET BDE IP PDE PA ETE |
| title | Comparative Study of Antioxidant Potential of Selected Dietary Vitamins; Computational Insights |
| title_full | Comparative Study of Antioxidant Potential of Selected Dietary Vitamins; Computational Insights |
| title_fullStr | Comparative Study of Antioxidant Potential of Selected Dietary Vitamins; Computational Insights |
| title_full_unstemmed | Comparative Study of Antioxidant Potential of Selected Dietary Vitamins; Computational Insights |
| title_short | Comparative Study of Antioxidant Potential of Selected Dietary Vitamins; Computational Insights |
| title_sort | comparative study of antioxidant potential of selected dietary vitamins computational insights |
| topic | antioxidant HAT SET–PT SPLET BDE IP PDE PA ETE |
| url | https://www.mdpi.com/1420-3049/24/9/1646 |
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