ArticleRSC advances2020
Antioxidation of 2-phenylbenzofuran derivatives: structural-electronic effects and mechanisms.
Article in RSC advances, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.
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Who cites it
10 citing papers in PubMed, 32 citations in OpenAlex.
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- Computational Chemistry Strategies to Investigate the Antioxidant Activity of Flavonoids-An Overview.Molecules (Basel, Switzerland) · 2024Review
- Synthesis of lipoic acid ferulate and evaluation of its ability to preserve fish oil from oxidation during accelerated storage.Food chemistry: X · 2023Article
- Antioxidant capacity of simplified oxygen heterocycles and proposed derivatives by theoretical calculations.Journal of molecular modeling · 2023Article
- Antioxidant Activity of Pharmaceuticals: Predictive QSAR Modeling for Potential Therapeutic Strategy.Pharmaceuticals (Basel, Switzerland) · 2022Article
- Antioxidative and α-glucosidase inhibitory constituents of Polyscias guilfoylei: experimental and computational assessments.Molecular diversity · 2022Article
- Ligand-based design of chalcone analogues and thermodynamic analysis of their mechanism of free radical scavenge.Journal of molecular modeling · 2021Article
- The significance of long-range correction to the hydroperoxyl radical-scavenging reaction of trans-resveratrol and gnetin C.Royal Society open science · 2021Article
- The conversion of L-lysine into L-β-lysine: the role of 5'-deoxyadenosyl radical and water-a DFT study.Journal of molecular modeling · 2021Article
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Authors and funding
3 authors at 3 institutions in 3 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Stilbenoid-type 2-phenylbenzofuran derivatives, which are widely distributed in nature, are now promising antioxidant agents. In the present study, a quantum computational approach principally based on the DFT/B3LYP method with the 6-311++G(d,p) basis set was used to shed light on free radical scavenging for the isolated compounds stemofurans A-K and S-W. On the basis of the findings and from a thermodynamic perspective, the antioxidant activity of all studied compounds in the gaseous phase was mostly controlled by the O-H bond dissociation enthalpy (BDE), consistent with the hydrogen atom transfer (HAT) mechanism. The solvent effect was investigated, and the hydroxyl radicals of these studied compounds possessed the lowest proton affinity (PA) enthalpy and the sequential proton loss electron transfer (SPLET) pathway occurred in water, methanol and acetone. The studied compounds interacted with DPPH radicals, which is kinetic evidence of the involvement of two intermediates and one transition state. From both thermodynamics and kinetics perspectives, it can be proposed that stemofuran U is likely to be a leader compound in antioxidant drug development due to the presence of a 4'-OH moiety. Regarding the structure-bioactivity relationship, methylation can lead to a decrease in BDE.
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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.