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

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 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.

SUBMITTER: Pandithavidana DR

PROVIDER: S-EPMC6540138 | biostudies-literature | 2019 Apr

REPOSITORIES: biostudies-literature

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

Pandithavidana Dinesh R DR Jayawardana Samith B SB

Molecules (Basel, Switzerland) 20190426 9

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 continuu ...[more]

PMID: 31027343

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Project description:Minerals and vitamins involved in the antioxidant defense system are essential for healthy growth and proper development during infancy. Milk and dairy products are of particular importance for improving the supply of these nutrients to children. Indeed, the present study aimed to evaluate the nutrient intake and food sources of zinc (Zn), selenium (Se), retinol and carotenoids (sources of vitamin A), and vitamins C and E, and to analyze their relationships with personal and familiar factors in Spanish children from the EsNuPI study. One subpopulation representative of the Spanish population from 1 to <10 years old (n = 707) (reference group, REF) who reported consuming all types of milk over the last year, and another subpopulation of the same age who reported consuming fortified milk formulas (FMFs) (including follow-on formula, young child formula, growing up milk, toddler's milk, and enriched and fortified milk) (n = 741) (fortified milk consumers, FMCs) completed two 24 h dietary recalls used to estimate their nutrient intakes and to compare them to the European Food Safety Authority (EFSA) Dietary Reference Values (DRVs). The REF reported higher median intakes than FMCs for Se (61 µg/kg vs. 51 µg/kg) and carotenoids (1079 µg/day vs. 998 µg/day). Oppositely, FMCs reported higher intakes than REF for Zn (7.9 mg/day vs. 6.9 mg/day), vitamin A (636 µg/day vs. 481 µg/day), vitamin E (8.9 mg/day vs. 4.5 mg/day), vitamin C (113 mg/day vs. 71 mg/day), and retinol (376 µg/day vs. 233 µg/day). In the REF group, more than 50% of the children met the EFSA recommendations for Zn (79.6%), Se (87.1%), vitamin A (71.3%), and vitamin C (96.7%), respectively. On the other hand, 92.2% were below the EFSA recommendations for vitamin E. In the FMC group, more than 50% of the children met the EFSA recommendations for Zn (55.2%), Se (90.8%), vitamin A (75.7%), vitamin E (66.7%), and vitamin C (100%). We found statistically significant differences between subpopulations for all cases except for Se. In both subpopulations, the main sources of all antioxidant nutrients were milk and dairy products. For carotenoids, the main sources were vegetables and fruits followed by milk and dairy products. A high percentage of children had vitamins A and E intakes below the recommendations, information of great importance to stakeholders. More studies using intakes and biomarkers are needed, however, to determine an association with diverse factors of oxidative damage.

Project description:BackgroundAntioxidant vitamins are often described as having "independent" associations with risk of cancer, cardiovascular disease (CVD) and mortality. We aimed to compare to what extent a range of antioxidant vitamins and carotenoids are associated with adulthood and childhood markers of socioeconomic deprivation and to adverse lifestyle factors.Methods and findingsSocioeconomic and lifestyle measures were available in 1040 men and 1298 women from the MIDSPAN Family Study (30-59 years at baseline) together with circulating levels of vitamins A, C, E, and carotenoids (alpha-carotene, beta-carotene, lutein and lycopene). Markers of socioeconomic deprivation in adulthood were consistently as strongly associated with lower vitamin C and carotenoid levels as markers of adverse lifestyle; the inverse association with overcrowding was particularly consistent (vitamin C and carotenoids range from 19.1% [95% CI 30.3-6.0] to 38.8% [49.9-25.3] lower among those in overcrowded residencies). These associations were consistent after adjusting for month, classical CVD risk factors, body mass index, physical activity, vitamin supplements, dietary fat and fibre intake. Similar, but weaker, associations were seen for childhood markers of deprivation. The association of vitamin A or E were strikingly different; several adult adverse lifestyle factors associated with higher levels of vitamin A and E, including high alcohol intake for vitamin A (9.5% [5.7-13.5]) and waist hip ratio for vitamin E (9.5% [4.8-14.4]), with the latter associations partially explained by classical risk factors, particularly cholesterol levels.ConclusionsPlasma vitamin C and carotenoids have strong inverse associations with adulthood markers of social deprivation, whereas vitamin A and E appear positively related to specific adverse lifestyle factors. These findings should help researchers better contextualize blood antioxidant vitamin levels by illustrating the potential limitations associated with making causal inferences without consideration of social deprivation.

Dataset Information

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

Publications

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

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