ReviewJournal of molecular modeling2021
Density functional theory studies of the antioxidants-a review.
Review in Journal of molecular modeling, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 28 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
28 citing papers in PubMed, 79 citations in OpenAlex.
- Theoretical studies to understand theJournal of molecular modeling · 2026Article
- Microscopic investigation of the optoelectronic and electronic structure characteristics of OLED derivatives with CH/N substitutions on pyridyl and phenoxide rings.Journal of molecular modeling · 2026Article
- Identification and In Silico Selection of Novel Antioxidant Peptides from Asian Swamp Eel Bone: Quantum Chemical Calculations, Molecular Docking, and Zebrafish Model Validation.Antioxidants (Basel, Switzerland) · 2026Article
- Oxidation-derived metabolites sustain the antioxidant network of quercetin.Journal of computer-aided molecular design · 2026Article
- Green NiO nanoparticle catalyzed synthesis of novel triazolopyrimidine derivatives with physicochemical characterization and computational evaluation for gout therapy.Scientific reports · 2026Article
- Green Extraction ofFood science & nutrition · 2026Article
- DFT-Assisted Optical Emission Analysis of Green Luminescent Terbium(III) Mononuclear Complexes with BPTD and N-Donor Chelates.Journal of fluorescence · 2026Article
- Computational assessment of the antioxidant activity of maculosin: a theoretical approach.Journal of molecular modeling · 2026Article
- Mn(II) Complex with Rutin-Spectral Characteristic, Quantum-Chemical Calculations, Antioxidant and α-Amylase Inhibitory Activity.Materials (Basel, Switzerland) · 2026Article
- Theoretical exploration of iseluxine as a promising natural antioxidant.Journal of molecular modeling · 2026Article
- Experimental and theoretical evaluation of antioxidant capacity of flavone glycosides extracted fromResearch in pharmaceutical sciences · 2026Article
- In Silico and In Vitro Insights into the Pharmacological Potential ofMolecules (Basel, Switzerland) · 2026Article
- Tocopherols and Antioxidant Potential of Rapeseed Pomace: A Multi-Method Evaluation for Food and Feed Applications.Molecules (Basel, Switzerland) · 2025Article
- Antioxidant activity at the molecular level: exploring ways of action and computational tools to investigate them.Chemical science · 2025Review
- Antioxidant and chelating properties of phenolic compounds of agro-industrial waste of Carapa guianensis: theoretical insights for food and pharmaceutical applications.Journal of molecular modeling · 2025Article
- Recycled aluminum foil waste-derived nano-aluminum oxide adsorbent: an eco-friendly solution for treating phenolic wastewater.BMC chemistry · 2025Article
- Theoretical investigation of the anti-nitrosant mechanism of syringol and its derivatives.RSC advances · 2025Article
- Design of CScientific reports · 2025Article
- Theoretical study on the influence of OH group position on the free radical scavenging ability of tryptamine derivatives.RSC advances · 2025Article
- Computational Insights into the Antioxidant Activity of Luteolin: Density Functional Theory Analysis and Docking in Cytochrome P450 17A1.Pharmaceuticals (Basel, Switzerland) · 2025Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
3 authors at 2 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The following review article attempts to compare the antioxidant activity of the compounds. For this purpose, density functional theory/Becke three-parameter Lee-Yang-Parr (DFT/B3LYP) methodology was carried out instead of using pharmacological methodologies because of economic benefits and high accuracy. This methodology filtrates the compounds with the lowest antioxidant activity. At first, the Koopmans' theorem was carried out to calculate some descriptors to compare antioxidants. The energy of the highest occupied molecular orbitals (HOMO) was accepted as the best indicator, and then some studies confirmed that the highest occupied molecular orbital/lowest unoccupied molecular orbital (HOMO-LUMO) energy gap is the more precise descriptor. Although it would be better to compare spin density distribution (SDD) on the oxygen of the corresponding radical in the polarizable continuum model (PCM) to evaluate their capability to chain reaction inhibition. Next, it was mentioned that in the multi-target directed ligands (MTDLs), the antioxidant is connected to other moieties in para positions to create better antioxidants or novel hybrid compounds. Indeed, SDD was introduced as a descriptor for MTDL antioxidant effectiveness. Then, the relation between antioxidants and aromaticity was investigated. The more the aromaticity of an antioxidant, the more stable the corresponding radical is. Subsequently, in preferred antioxidant activity, it was defined that the hydrogen atom transfer (HAT) mechanism is more favored in metabolism phase I. It has been seen that the solvent model can change the antioxidant mechanism. Therefore, the solvent model is more important than the chemical structure of antioxidants, and an ideal antioxidant should be evaluated in PCM for pharmacological evaluations.
Indexed as
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.