Theoretical study for quercetin/beta-cyclodextrin complexes: quantum chemical calculations based on the pm3 and oniom12 method
文献类型：期刊论文
| 作者 | Yan, Chunli; Xiu, Zhilong; Li, Xiaohui; Teng, Hu; Hao, Ce |
| 刊名 | Journal of inclusion phenomena and macrocyclic chemistry
 |
| 出版日期 | 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 |
| WOS记录号 | WOS:000248484600018 |
| 出版者 | SPRINGER |
| URI标识 | http://www.irgrid.ac.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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