ArticleJournal of molecular modeling2022
Fisetin and Robinetin antiradical activity under solvent effect: density functional theory study.
Article in Journal of molecular modeling, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
What it found
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Who cites it
6 citing papers in PubMed, 20 citations in OpenAlex.
- Quantitative Structure-Activity Relationship Approaches for Exploring the Anticancer Potential of Flavonoids.Chemistry & biodiversity · 2026Review
- Antioxidant activity at the molecular level: exploring ways of action and computational tools to investigate them.Chemical science · 2025Review
- A Comprehensive Review of Robinetin: Distribution, Biological Activity and Pharmacokinetic Parameters.International journal of molecular sciences · 2025Review
- Fisetin as a Blueprint for Senotherapeutic Agents - Elucidating Geroprotective and Senolytic Properties with Molecular Modeling.Chemistry (Weinheim an der Bergstrasse, Germany) · 2025Article
- Computational Chemistry Strategies to Investigate the Antioxidant Activity of Flavonoids-An Overview.Molecules (Basel, Switzerland) · 2024Review
- Exploring the underlying mechanisms of fisetin in the treatment of hepatic insulin resistance via network pharmacology and in vitro validation.Nutrition & metabolism · 2023Article
Corrections and comments
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Authors and funding
3 authors at 2 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The structural and antioxidant activity of two flavonols, namely, Fisetin and Robinetin, have been investigated employing the density functional theory (DFT) using B3LYP functional and 6-311++G (d, p) basis set. The calculations were performed in the gas phase and under the solvent effect of water, dimethylsulfoxide (DMSO), methanol, and benzene. The Hydrogen-Atom Transfer (HAT), single Electron Transfer Followed by Proton Transfer (SET-PT), and sequential Proton Loss Electron Transfer (SPLET) mechanisms were investigated to rationalize the radical scavenging capacities and to identify the favored antioxidant mechanism. Hence, the bond dissociation enthalpies (BDE) ionization potential (IP), IE, proton dissociation enthalpy (PDE), proton affinity (PA), and electron Transfer enthalpy (ETE) related to each mechanism were reported and discussed in function of the solvent effect. For both flavonols, the results showed that 4'-OH hydroxyl is the preferred active site following the trend 4'-OH > 3'-OH > 3-OH > (5'-OH) > 7-OH. Besides, the HAT mechanism is energetically the most favored pathway. The energetically favored solvents follow the trends water > DMSO > benzene > methanol and benzene > DMSO > methanol > water, for Fisetin and Robinetin, respectively.
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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.