ArticleJournal of molecular modeling2025
Antioxidant and chelating properties of phenolic compounds of agro-industrial waste of Carapa guianensis: theoretical insights for food and pharmaceutical applications.
Article in Journal of molecular modeling, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
contextThis study investigates the antioxidant behavior and chelating properties of thirteen phenolic compounds identified in Carapa guianensis agro-industrial waste. Using quantum mechanical methods, we analyzed the molecular structure and solvent effects, revealing potential applications in the food and pharmaceutical industries. Approximately 85% of these compounds demonstrated superior antioxidant performance compared to the phenol backbone, with three compounds rivaling quercetin and ascorbic acid in all tested environments. Solvent polarity significantly influenced the antioxidant mechanism: while hydrogen atom transfer (HAT) dominated in the gas phase, sequential proton loss electron transfer (SPLET) became prevalent in polar solvents. Hydrogen abstraction occurred primarily at the meta position, though polar solvents increased activity at the para site. These predictions are confirmed by simulating the chemical reactions between the aromatic compounds and free OH radicals. The analysis of the hydrogen abstraction reactions indicates that the inclusion of Hartree-Fock exchange-correlation and dispersion corrections is essential to describe hydrogen abstraction by explicitly free radicals. These findings not only underscore the commercial potential of Carapa guianensis waste but also provide a comprehensive understanding of its antioxidant mechanisms, contributing to the sustainable use of natural resources for health and environmental benefits.
methodsThis is a two-step methodology. First, we select the best antioxidant molecules through thermochemical analysis. Then, we explore the hydrogen scavenging mechanism using transition state theory. All quantum mechanics and thermodynamic analyses were carried out within the framework of the density functional theory using the M06-2X,
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