Bond dissociation enthalpies calculated by the PM3 method confirm activity cliffs in radical scavenging of flavonoids
نویسندگان
چکیده
منابع مشابه
Structure-radical scavenging activity relationships of flavonoids.
The objective of this work is to establish the structural requirements of flavonoids for appreciable radical-scavenging activity (RSA) and elucidate a comprehensive mechanism that can explain their activity. To this end, the RSA of 52 flavonoids against 2,2-diphenyl-1-picrylhydrazyl was determined. The relative change in energy (DeltaH(f)) associated with the formation of various flavonoidal an...
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Phenolic compounds form one of the main classes of secondary metabolites. They display a large range of structures and they are responsible for the major organoleptic characteristics of plant-derived-foods and beverages, particularly color and taste properties and they also contribute to the nutritional qualities of fruits and vegetables. Phenolic compounds are also highly unstable compounds wh...
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Thymus is regarded as one of the medicinal species, which according to obtained chromatograms of floral water of Thymus; one of the main components is thymol as strong antioxidant. In this study the appropriate and physically powerful correlation was found between the anti-radical and oxidation potentials. The antioxidant activity of the Thymus was measured by using square wave and cyclic volta...
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In this work, we examine the performance of XYG3, a newly developed doubly hybrid density functional (Zhang, Xu, and Goddard III, Proc Natl Acad Sci USA 2009, 106, 4963), to calculate covalent bond dissociation enthalpy (BDE). We use 5 atoms, 32 molecular radicals, and 116 closed-shell molecules to set up 142 bond dissociation reactions. For the total of 148 heats of formation (HOFs) and 142 BD...
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The present study was carried out to determine the free radical scavenging properties of some plants, found in Malaysia. The air-dried leaves of each plant (20 g) were soaked in distilled water (1:20; w/v) for 72 h at room temperature. Collected supernatants were tested for free radical scavenging activity against the DPPH and superoxide anion radical scavenging assays. All extracts were found ...
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ژورنال
عنوان ژورنال: Molecular Diversity
سال: 2008
ISSN: 1381-1991,1573-501X
DOI: 10.1007/s11030-008-9102-z