ArticleScientific reports2018
Density functional theory study of the role of benzylic hydrogen atoms in the antioxidant properties of lignans.
Article in Scientific reports, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. An erratum has been issued. Cited by 29 papers.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
29 citing papers in PubMed, 83 citations in OpenAlex.
- PTGS2-Based Network Pharmacology and Molecular Modeling Investigation of the Antioxidant Potential of EthanolicLife (Basel, Switzerland) · 2026Article
- Computational insight into the antioxidant activity of thymol in diverse solvent environments: a DFT approach.Journal of molecular modeling · 2026Article
- Mechanistic Evaluation of Radical Scavenging Pathways in Ginger Phenolics: A DFT Study of 6-Gingerol, 6-Shogaol, and 6-Paradol.International journal of molecular sciences · 2025Article
- Effects of Gold Nanoparticles on the Antioxidant Power of Gallic Acid: A Computational Investigation Using a Cluster Model.ACS omega · 2025Article
- Evaluation of antioxidant properties of lycopene isomers using density functional theory.Journal of molecular modeling · 2025Article
- Impact of Olive Oil Components on the Expression of Genes Related to Type 2 Diabetes Mellitus.Nutrients · 2025Review
- A DFT analysis of the antioxidant capacity of scopolin and scopoletin.Journal of molecular modeling · 2024Article
- Theoretical insight of reactive oxygen species scavenging mechanism in lignin waste depolymerization products.RSC advances · 2024Article
- Theoretical study of the antioxidant mechanism and structure-activity relationships of 1,3,4-oxadiazol-2-ylthieno[2,3-d]pyrimidin-4-amine derivatives: a computational approach.Frontiers in chemistry · 2024Article
- Elucidation of reactive oxygen species scavenging pathways of norbergenin utilizing DFT approaches.Royal Society open science · 2022Article
- Article
- 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
- Investigation of 4-Hydrazinobenzoic Acid Derivatives for Their Antioxidant Activity: In Vitro Screening and DFT Study.ACS omega · 2021Article
- The hydroperoxyl radical scavenging activity of sulfuretin: insights from theory.Royal Society open science · 2021Article
- Article
- Theoretical investigations on the antioxidant potential of a non-phenolic compound thymoquinone: a DFT approach.Journal of molecular modeling · 2021Article
- Ligand-based design of chalcone analogues and thermodynamic analysis of their mechanism of free radical scavenge.Journal of molecular modeling · 2021Article
- Comparison of Vitamin C and Its Derivative Antioxidant Activity: Evaluated by Using Density Functional Theory.ACS omega · 2020Article
- A thermodynamic and kinetic study of the antioxidant activity of natural hydroanthraquinones.RSC advances · 2020Article
Corrections and comments
- Erratum issued
Authors and funding
6 authors at 4 institutions in 2 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Antioxidants are a diverse group of chemicals with proven health benefits and thus potential preventive medicine and therapeutic applications. While most of these compounds are natural products, determining their mechanism of radical scavenging and common motifs that contribute to antioxidant activity would allow the rational design of novel antioxidants. Here the origins of the antioxidant properties of ten natural products of the lignan family were studied in silico by calculating their thermochemical properties by using ROB3LYP/6-311++G(2df,2p)//B3LYP/6-311G(d,p) model chemistry. Three conditions were modelled: gas phase, ethanol and water solvents. The results allowed assigning the antioxidant activity to specific moieties and structural features of these compounds. It was found that the benzylic hydrogen atoms are the most likely to be abstracted to form radicals and hence define antioxidant properties in most of the studied compounds. The results also suggested that the most likely mechanism of HOO
Identifiers
What OpenQuestion holds
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.