ReviewJournal of chemical information and modeling2022
Current Trends in Computational Quantum Chemistry Studies on Antioxidant Radical Scavenging Activity.
Review in Journal of chemical information and modeling, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 42 papers.
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Who cites it
42 citing papers in PubMed.
- Theoretical studies to understand theJournal of molecular modeling · 2026Article
- Article
- Interactions Between Antioxidants: How Useful Are In Vitro Studies for Understanding the Action of Antioxidants in Complex Systems?International journal of molecular sciences · 2026Review
- Unraveling the antioxidant and prooxidant mechanisms of methyl pro-lithospermate: a DFT and thermodynamic analysis in polar media.Journal of molecular modeling · 2026Article
- pH-Dependent Antioxidant Mechanisms of Harmalol Toward HOOInternational journal of molecular sciences · 2026Article
- Computational investigation of antioxidant activities and mechanisms of catechol analogues through a DFT study.Journal of computer-aided molecular design · 2026Article
- Thermodynamic and kinetic insights into the antiradical activity of epicoccone B: a computational study.Journal of molecular modeling · 2026Article
- Effects of Exogenous Selenium on Accumulations of Selenium, GABA and Antioxidant Activity of Chestnut During Germination.Molecules (Basel, Switzerland) · 2026Article
- A theoretical investigation of inotilone as a potential free radical scavenging agent.Journal of molecular modeling · 2026Article
- A Systematic Topological Picture of ROS Scavenging Activity via Formal Hydrogen Atom Transfer in Phenols and Polyphenols.The Journal of organic chemistry · 2026Article
- Computational assessment of the antioxidant activity of maculosin: a theoretical approach.Journal of molecular modeling · 2026Article
- Kinetics of dissolution and computational modeling of calcium oxalate monohydrate crystals in the presence of aqueous coffee bioactive extract compounds.Scientific reports · 2026Article
- Theoretical exploration of iseluxine as a promising natural antioxidant.Journal of molecular modeling · 2026Article
- Towards the Development of Effective Antioxidants-The Molecular Structure and Properties-Part 2.Molecules (Basel, Switzerland) · 2026Review
- In Silico and In Vitro Insights into the Pharmacological Potential ofMolecules (Basel, Switzerland) · 2026Article
- Novel 1,2,4-Triazole-Thiopyrimidine Hybrids as COX-2 Inhibitors: Synthesis, ADME Profiling, Antioxidant Activity, and Molecular Docking.BioMed research international · 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
- Antioxidant activity at the molecular level: exploring ways of action and computational tools to investigate them.Chemical science · 2025Review
- Theoretical investigation of the anti-nitrosant mechanism of syringol and its derivatives.RSC advances · 2025Article
- Exploring the Bioactive Potential and Chemical Profile ofPlants (Basel, Switzerland) · 2025Article
Corrections and comments
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Authors and funding
1 author.
Funding
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Abstract
The antioxidative nature of chemicals is now routinely studied using computational quantum chemistry. Scientists are constantly proposing new approaches to investigate those methods, and the subject is evolving at a rapid pace. The goal of this review is to collect, consolidate, and present current trends in a clear, methodical, and reference-rich manner. This paper is divided into several sections, each of which corresponds to a different stage of elaborations: preliminary concerns, electronic structure analysis, and general reactivity (thermochemistry and kinetics). The sections are further subdivided based on methodologies used. Concluding remarks and future perspectives are presented based on the remaining elements.
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