A DFT study on the structural, electronic properties and radical scavenging mechanisms of calycosin, glycitein, pratensein and prunetin

Computational strategies for predicting free radical scavengers' protection against oxidative stress: Where are we and what might follow?

“…Analyzing antioxidant protection in terms of the intrinsic reactivity of the antioxidant species is, by far, the theoretical approach most frequently found in the literature . There are several reactivity indexes that have been used for that purpose.…”

Free Radicals Induced Oxidative Stress at a Molecular Level: The Current Status, Challenges and Perspectives of Computational Chemistry Based Protocols

“…SPLET has being identified as a crucial mechanism in the scavenging activity exerted by numerous compounds in polar environments. Some examples are curcumin, [360,364] alizarin and alizarin red S, [329] deoxybenzoins, [330] esculetin, [331] hydroxybenzoic and dihydroxybenzoic acids, [332,333,365,366] fraxetin, [334] genistein, daidzein, glycitein, equol, 6-hydroxidaidzein, and 8-hydroxiglycitein, [335] resveratrol, [336,367] piceatannol, [337] and other stilbenes, [338] hydroxychalcones, [339,368,369] morin, [340] xanthones, [312] edaravone and its derivatives, [305] flavonoids, [370] vitamin E, [371] quercetin and epicatechin, [341] procyanidins, [315] kaempferol, [372]Dþ, 2,4,5-trimethoxy chalcones, [317] indolin-2-one derivatives, [373] Daidzein derivatives, [374] gallic acid, [375] erodiol,[376] silybin and 2,3-dehydrosilybin, [377] aminothiazol hydroxyl coumarin derivatives, [378] tocopheramines and tocotrienamines,[379] isoflavonoids, [380,381] Trolox , [382] stobadine derivatives, [383] 4-mercaptostilbenes,[384] chroman derivatives, [385][386][387] phenylpropanoid glycoside analogs, ...…”

Characterization and density functional theory study of the antioxidant activity of quercetin and its sugar-containing analogues

“…All computations have been implemented with the Gaussian 03 program package. DFT method under B3LYP/6-311G (d) basis set is adopted [16]. The structure optimization, frequency and energy calculations intend for phenoxyl radicals (FlaO·) for all the compounds are obtained by removing the H-atom from the absolute minimum of neutral compounds (FlaOH) at the same level of theory.…”