کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5395439 1392238 2011 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Density functional study on the bioactivity of ellagic acid, its derivatives and metabolite
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Density functional study on the bioactivity of ellagic acid, its derivatives and metabolite
چکیده انگلیسی
The structural and electronic properties of ellagic acid (EA), its derivatives and metabolites are investigated at the density functional level. Analysis shows that the compounds display estrogenic activity due to the type and number of biophores in their molecular structures. This study explores bond dissociation enthalpy, adiabatic ionization potential, proton dissociation enthalpy, proton affinity, and electron transfer enthalpy in order to understand the antioxidant properties of EA. From the thermodynamic point of view, the transfer mechanism of the hydrogen atom is the most important in free radical scavenging progress. A comparison of BDE values for different types of antioxidants shows that EA and its derivatives can be classified as potent natural antioxidants.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational and Theoretical Chemistry - Volume 963, Issue 1, January 2011, Pages 148-153
نویسندگان
, , , , ,