ArticleJournal of molecular modeling2020
A theoretical evaluation on free radical scavenging activity of 3-styrylchromone derivatives: the DFT study.
Article in Journal of molecular modeling, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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Who cites it
6 citing papers in PubMed, 28 citations in OpenAlex.
- Computational insight into the antioxidant activity of thymol in diverse solvent environments: a DFT approach.Journal of molecular modeling · 2026Article
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- Current Trends in Computational Quantum Chemistry Studies on Antioxidant Radical Scavenging Activity.Journal of chemical information and modeling · 2022Review
- Inhibition of Quorum-Sensing Regulator fromMolecules (Basel, Switzerland) · 2022Article
- Theoretical investigations on the antioxidant potential of a non-phenolic compound thymoquinone: a DFT approach.Journal of molecular modeling · 2021Article
- Screening possible drug molecules for Covid-19. The example of vanadium (III/IV/V) complex molecules with computational chemistry and molecular docking.Computational toxicology (Amsterdam, Netherlands) · 2021Article
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
Chromone (4H-chromen-4-one, 4H-1-benzopyran-4-one) and related compounds are important pharmacophores and privileged structures in medicinal chemistry because of their important biological activities such as anti-tumor, anti-HIV, and antioxidant. In the study, the density functional theory (DFT) calculations were performed for radical scavenging activity evaluation of a series of 3-styrylchromone derivatives. The reaction enthalpies related to the steps in the radical scavenging action mechanisms and several physicochemical descriptors such as global hardness, softness, and electronegativity were computed in gas phase and in water. The solvation effect of water on the antioxidant activity was taken into account by using the conductor-like polarizable continuum model. The calculated results were discussed by considering all physicochemical properties of molecules: thermodynamic, orbital, and structural. The results obtained were consistent with the experimental results.
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