چاپ صفحه |  صفحه نخست سامانه |  چکیده مقاله |  نویسندگان |  دانلود مقاله | دانشگاه علوم پزشکی تبریز |
| نویسنده ثبت کننده مقاله | ابوالفضل برزگر |
| مرحله جاری مقاله | تایید نهایی |
| دانشکده/مرکز مربوطه | دانشکده علوم نوین پزشکی |
| کد مقاله | 61381 |
| عنوان فارسی مقاله | The role of intramolecular H-bonds predominant effects in myricetin higher antioxidant activity |
| عنوان لاتین مقاله | The role of intramolecular H-bonds predominant effects in myricetin higher antioxidant activity |
| ناشر | 1 |
| آیا مقاله از طرح تحقیقاتی و یا منتورشیپ استخراج شده است؟ | خیر |
| عنوان نشریه (خارج از لیست فوق) | |
| نوع مقاله | Original Article |
| نحوه ایندکس شدن مقاله | ایندکس شده سطح یک – ISI - Web of Science |
| آدرس لینک مقاله/ همایش در شبکه اینترنت | http://www.sciencedirect.com/science/article/pii/S2210271X17303146 |
| Flavonoid antioxidants play essential roles in the prevention of damage caused by free radicals, which is concerned in many chemical and biological processes. The structural electronic properties of myricetin (Myc) and six respective radicals such as total electronic energies, bond dissociation enthalpy magnitudes (BDEs), intramolecular H–bonds strength and charges density distributions have been computed using density functional theory approach with B3P86 level. The important Myc molecular characteristics, the antioxidant activities, electronic structure–activity relationships, OH numbers and positions–activity relationships as well as radical scavenging mechanisms were discussed. The sequential active OH groups for H atom abstraction was predicted as 40-OH > 30-OH 50-OH > 3-OH > 7-OH > 5-OH that concomitant with B-ring > pyrone C-ring > A-ring activity in Myc structure. The vital role of intramolecular H-bonds was comprehensively monitored for the stabilization of B-ring radicals (40-O, 30-O, 50-O), that lead to the highest activity of 40-OH, 30-OH, 50-OH in B-ring. Also, the electrons delocalization among A, B and C-ring (increasing co-planarity) play second possible role for easy H atom donation. The number of three ortho-phenolic OH groups and radical stabilization by the strength of intramolecular H-bonds make B-ring to be very active and excellent to react with free radicals among three-rings in Myc structures. Our findings may be useful to elucidate the radical scavenging mechanism of other flavonoid antioxidants for the aim to design novel antioxidants. |
| نویسنده | نفر چندم مقاله |
|---|---|
| ابوالفضل برزگر | اول |
| نام فایل | تاریخ درج فایل | اندازه فایل | دانلود |
|---|---|---|---|
| 2017_barzegar_intramolecular H-bonds.pdf | 1396/06/21 | 2865280 | دانلود |
