کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5419019 | 1506993 | 2006 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A quantum-mechanical study on the complexation of β-cyclodextrin with quercetin
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله

چکیده انگلیسی
The inclusion process involving β-cyclodextrin (β-CD) and quercetin has been investigated by using the PM3 quantum-mechanical semi-empirical method. In the β-CD quercetin inclusion complex, a large portion of the flavonoid skeleton is included in the β-CD cavity and the bond connected ring B with ring C is inclined to the molecular axis of β-CD. The orientation in which the B ring of the guest molecule located near the secondary hydroxyls of the β-CD cavity is preferred in energy. One intermolecular hydrogen bond is formed. The molecular modeling results are in agreement with the NMR observations and molecular dynamics (MD) simulations. The statistical thermodynamic calculations at 1 atm and 298.15 K by PM3 demonstrate that 1:1 quercetin/β-CD complex is favored by a negative enthalpy change.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 764, Issues 1â3, 30 May 2006, Pages 95-100
Journal: Journal of Molecular Structure: THEOCHEM - Volume 764, Issues 1â3, 30 May 2006, Pages 95-100
نویسندگان
Chunli Yan, Xiaohui Li, Zhilong Xiu, Ce Hao,