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	Theoretical study for quercetin/beta-cyclodextrin complexes: quantum chemical calculations based on the pm3 and oniom12 method
	Yan, Chunli; Xiu, Zhilong; Li, Xiaohui; Teng, Hu; Hao, Ce
刊名	Journal of inclusion phenomena and macrocyclic chemistry
	2007-08-01
卷号	58期号:3-4页码:337-344
关键词	Cyclodextrin Quercetin Pm3 Oniom Binding energy Inclusion interaction
ISSN号	0923-0750
DOI	10.1007/s10847-006-9280-1
通讯作者	Xiu, zhilong(zhlxiu@dlut.edu.cn)
英文摘要	The inclusion interaction between quercetin and beta-cyclodextrin (beta-cd) binding site has been investigated, based on pm3 and oniom2 methods. the obtained results clearly indicate that the orientation in which the b ring of the guest molecule located near the secondary hydroxyls of the beta-cd cavity is preferred in the binding energy. moreover, analyses regarding the complex structures suggest that one hydrogen bond between 7-hydroxy group (oh) of quercetin and 6-oh of beta-cd is formed. this hydrogen bond interaction plays an important role in the bound quercetin/beta-cd complex.
WOS关键词	X-RAY-DIFFRACTION ; BETA-CYCLODEXTRIN ; ALPHA-CYCLODEXTRIN ; INCLUSION COMPLEX ; DERIVATIVES ; FLAVONOIDS ; ENERGIES ; ACID
WOS研究方向	Chemistry
WOS类目	Chemistry, Multidisciplinary
语种	英语
出版者	SPRINGER
WOS记录号	WOS:000248484600018
内容类型	期刊论文
URI标识	http://www.corc.org.cn/handle/1471x/2374100
专题	计算机网络信息中心
通讯作者	Xiu, Zhilong
作者单位	1.Dalian Univ Technol, Dept Biosci & Biotechnol, Sch Environm & Biol Sci & Technol, Dalian 116024, Peoples R China 2.Dalian Univ Technol, Dept Chem, Sch Chem Sci & Engn, Dalian 116024, Peoples R China 3.Chinese Acad Sci, CNIC, Virtual Lab Computat Chem, Beijing, Peoples R China
推荐引用方式 GB/T 7714	Yan, Chunli,Xiu, Zhilong,Li, Xiaohui,et al. Theoretical study for quercetin/beta-cyclodextrin complexes: quantum chemical calculations based on the pm3 and oniom12 method[J]. Journal of inclusion phenomena and macrocyclic chemistry,2007,58(3-4):337-344.
APA	Yan, Chunli,Xiu, Zhilong,Li, Xiaohui,Teng, Hu,&Hao, Ce.(2007).Theoretical study for quercetin/beta-cyclodextrin complexes: quantum chemical calculations based on the pm3 and oniom12 method.Journal of inclusion phenomena and macrocyclic chemistry,58(3-4),337-344.
MLA	Yan, Chunli,et al."Theoretical study for quercetin/beta-cyclodextrin complexes: quantum chemical calculations based on the pm3 and oniom12 method".Journal of inclusion phenomena and macrocyclic chemistry 58.3-4(2007):337-344.

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