کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7599353 | 1492139 | 2014 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Towards an improved prediction of the free radical scavenging potency of flavonoids: The significance of double PCET mechanisms
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The 1H+/1eâ and 2H+/2eâ proton-coupled electron transfer (PCET) processes of free radical scavenging by flavonoids were theoretically studied for aqueous and lipid environments using the PM6 and PM7 methods. The results reported here indicate that the significant contribution of the second PCET mechanism, resulting in the formation of a quinone/quinone methide, effectively discriminates the active from inactive flavonoids. The predictive potency of descriptors related to the energetics of second PCET mechanisms (the second O-H bond dissociation enthalpy (BDE2) related to hydrogen atom transfer (HAT) mechanism, and the second electron transfer enthalpy (ETE2) related to sequential proton loss electron transfer (SPLET) mechanism) are superior to the currently used indices, which are related to the first 1H+/1eâ processes, and could serve as primary descriptors in development of the QSAR (quantitative structure-activity relationships) of flavonoids.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Food Chemistry - Volume 152, 1 June 2014, Pages 578-585
Journal: Food Chemistry - Volume 152, 1 June 2014, Pages 578-585
نویسندگان
Ana AmiÄ, Zoran MarkoviÄ, Jasmina M. DimitriÄ MarkoviÄ, ViÅ¡nja StepaniÄ, Bono LuÄiÄ, Dragan AmiÄ,