Please use this identifier to cite or link to this item: http://repository.kln.ac.lk/handle/123456789/20141
Title: Comparative Study of Antioxidant Potential of Selected Dietary Vitamins; Computational Insights
Authors: Pandithavidana, D.R.
Jayawardana, S.B.
Keywords: antioxidant
HAT
SET–PT
SPLET
BDE
IP
PDE
PA
ETE
Issue Date: 2019
Publisher: Molecules
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.
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.
URI: http://repository.kln.ac.lk/handle/123456789/20141
Appears in Collections:Chemistry

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