ArticleJournal of molecular modeling2024
A DFT analysis of the antioxidant capacity of scopolin and scopoletin.
Article in Journal of molecular modeling, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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Who cites it
2 citing papers in PubMed.
- 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
- Evaluation of antioxidant properties of lycopene isomers using density functional theory.Journal of molecular modeling · 2025Article
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Authors and funding
5 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
contextScopolin and scopoletin belong to the class of coumarins and have experimentally proven natural antioxidants. Natural antioxidants are crucial in mitigating the impact of oxidants in the human body through radical scavenging. Even though scopolin and scopoletin are proven antioxidants by experimental results, their antioxidant mechanisms still remained unexplained. In this study, Density functional theory (DFT) calculations were used to study the radical scavenging mechanisms of both scopolin and scopoletin using kinetic and thermodynamics parameters. The global parameters indicated that both scopolin and scopoletin have antioxidant properties. The band gap energy
methodsThe antioxidant activity of scopolin and scopoletin was determined by DFT at the B3LYP/6-31G(d) level of theory. Global parameter calculations and frontier molecular orbital analysis were conducted to assess these compounds' capacity for scavenging radicals. Hydrogen atom transfer (HAT), sequential electron transfer proton transfer (SETPT), and sequential proton loss electron transfer (SPLET) mechanisms were the three main mechanisms that were taken into consideration. The potential energy surface (PES) verified the most appropriate processes shown by the enthalpy calculations.
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