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The molecular basis of working mechanism of natural polyphenolic antioxidants
In this review, we present a summary of the research work performed so far using high accuracy quantum chemical methods on polyphenolic antioxidant compounds. We have reviewed the different groups ofExpand
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Antioxidant Properties of Phenolic Compounds: H-Atom versus Electron Transfer Mechanism
Density functional theory (DFT) calculations were performed to evaluate the antioxidant activity of molecules commonly present in many Mediterranean foods. A series of interesting systems, includingExpand
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Structure, Conformation, and Electronic Properties of Apigenin, Luteolin, and Taxifolin Antioxidants. A First Principle Theoretical Study
The structural and electronic properties of apigenin, luteolin, and taxifolin and their radicals were investigated at density functional level of theory employing the B3LYP exchange-correlationExpand
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Semiempirical molecular modeling into quercetin reactive site: structural, conformational, and electronic features.
The conformational behavior, molecular geometry and electronic structure of quercetin were investigated using the semiempirical AM1 and PM3 methods. Results reveal that quercetin has a nonplanarExpand
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Density functional computations of the energetic and spectroscopic parameters of quercetin and its radicals in the gas phase and in solvent
Abstract.Quercetin and its radicals were investigated at the B3LYP density functional level with the aim of determining the energetic and spectroscopic parameters and the factors that influence theirExpand
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Gas and liquid phase acidity of natural antioxidants.
The gas phase and in solution absolute and relative acidities of nine natural systems contained in red and white wines were determined through theoretical B3LYP/6-311++G** calculations. The aim wasExpand
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Iron chelation by the powerful antioxidant flavonoid quercetin.
Chelation of the bare and hydrated iron(II) cation by quercetin has been investigated at the DF/B3LYP level in the gas phase. Several complexed species arising from neutral and anionic forms of theExpand
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The inactivation of lipid peroxide radical by quercetin. A theoretical insight.
The effectiveness of naturally occurring antioxidant quercetin in the inactivation of the damaging lipid peroxide radical was investigated by means of hybrid density functional based approach, usingExpand
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The preferred reaction path for the oxidation of methanol by PQQ-containing methanol dehydrogenase: addition-elimination versus hydride-transfer mechanism.
The catalytic oxidation of methanol to formaldehyde by pyrroloquinoline quinone (PQQ)-containing methanol dehydrogenase (MDH) was investigated at density functional B3LYP level. The stillExpand
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Catalytic activity of a ζ-class zinc and cadmium containing carbonic anhydrase. Compared work mechanisms.
The carbonic anhydrase is the enzyme that catalyzes the reversible hydration of carbon dioxide and represents one of the most ancient proteins to which a plethora of works was devoted. The three mainExpand
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