ArticleMolecules (Basel, Switzerland)2019
Comparative Study of Antioxidant Potential of Selected Dietary Vitamins; Computational Insights.
Article in Molecules (Basel, Switzerland), 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 17 papers.
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Who cites it
17 citing papers in PubMed, 50 citations in OpenAlex.
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- α-Tocopherol and Trolox as Effective Natural Additives for Polyurethane Foams: A DFT and Experimental Study.Molecules (Basel, Switzerland) · 2024Article
- Discovery of New Hydrazone-Thiazole Polyphenolic Antioxidants through Computer-Aided Design and In Vitro Experimental Validation.International journal of molecular sciences · 2023Article
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- Theoretical analysis of OLED performances of some aromatic nitrogen-containing ligands.Turkish journal of chemistry · 2023Article
- Antioxidant activity of lidocaine, bupivacaine, and ropivacaine in aqueous and lipophilic environments: an experimental and computational study.Frontiers in chemistry · 2023Article
- Two Theorems and Important Insight on How the Preferred Mechanism of Free Radical Scavenging Cannot Be Settled. Comment on Pandithavidana, D.R.; Jayawardana, S.B. Comparative Study of Antioxidant Potential of Selected Dietary Vitamins; Computational Insights.Molecules (Basel, Switzerland) · 2022Article
- Antioxidant Potential of Santowhite as Synthetic and Ascorbic Acid as Natural Polymer Additives.Polymers · 2022Article
- Current Trends in Computational Quantum Chemistry Studies on Antioxidant Radical Scavenging Activity.Journal of chemical information and modeling · 2022Review
- QSAR study of phenolic compounds and their anti-DPPH radical activity by discriminant analysis.Scientific reports · 2022Article
- Effect of Magnesium Ion on the Radical-Scavenging Rate of Pterostilbene in an Aprotic Medium: Mechanistic Insight into the Antioxidative Reaction of Pterostilbene.Antioxidants (Basel, Switzerland) · 2022Article
- Effects of reaction environments on radical-scavenging mechanisms of ascorbic acid.Journal of clinical biochemistry and nutrition · 2021Article
- Comparison of Vitamin C and Its Derivative Antioxidant Activity: Evaluated by Using Density Functional Theory.ACS omega · 2020Article
Corrections and comments
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Authors and funding
2 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
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.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.