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Comparative Study of Antioxidant Potential of Selected Dietary Vitamins; Computational Insights

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dc.contributor.author Pandithavidana, D.R.
dc.contributor.author Jayawardana, S.B.
dc.date.accessioned 2019-05-03T03:54:57Z
dc.date.available 2019-05-03T03:54:57Z
dc.date.issued 2019
dc.identifier.citation Pandithavidana,D.R. and Jayawardana,S.B. (2019).Comparative Study of Antioxidant Potential of Selected Dietary Vitamins; Computational Insights.Molecules, 2019, 24 (9), 1646.doi:10.3390/molecules24091646. en_US
dc.identifier.uri http://repository.kln.ac.lk/handle/123456789/20141
dc.description.abstract 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 a nity (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. en_US
dc.language.iso en_US en_US
dc.publisher Molecules en_US
dc.subject antioxidant en_US
dc.subject HAT en_US
dc.subject SET–PT en_US
dc.subject SPLET en_US
dc.subject BDE en_US
dc.subject IP en_US
dc.subject PDE en_US
dc.subject PA en_US
dc.subject ETE en_US
dc.title Comparative Study of Antioxidant Potential of Selected Dietary Vitamins; Computational Insights en_US
dc.type Article en_US


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