Molecular modeling study of beta-cyclodextrin complexes with (+)-catechin and (-)-epicatechin
文献类型：期刊论文
| 作者 | Yan, Chunli; Xiu, Zhilong; Li, Xiaohui; Hao, Ce |
| 刊名 | Journal of molecular graphics & modelling
 |
| 出版日期 | 2007-09-01 |
| 卷号 | 26期号:2页码:420-428 |
| 关键词 | Cyclodextrin (+)-catechin (-)-epicatechin Pm3 Inclusion complexation Hydrogen bond interaction |
| ISSN号 | 1093-3263 |
| DOI | 10.1016/j.jmgm.2007.01.010 |
| 通讯作者 | Xiu, zhilong(zhlxiu@dlut.edu.cn) |
| 英文摘要 | The structural aspects for the complexation of (+)-catechin (ca) and (-)-epicatechin (ec) (an enantiomer) to beta-cyclodextrins (cds) were explored by using a semi-empirical pm3 method. in the beta-cd/ca inclusion complex, the orientation in which the aromatic a-ring of ca projects onto the 2-oh/3-oh face of beta-cd, and the b-ring projects from the 6-oh face is preferred in the binding energy (be). in contrast, the inclusion of the b-ring of ec from either the secondary hydroxyl group side or the primary hydroxyl group side gives rise to the two most probable complexes. the molecular modeling results are in agreement with the nmr observations and molecular dynamics (md) simulations. ec forms a more stable complex with beta-cd than the corresponding ca, as judged from the difference in be. the differential interactions between each enantiomer and the chiral host give rise to the significant structural differences for the corresponding inclusion complexes. numerous host-guest c-h...o interactions, resulting from induced fit of the hosts toward each of the enantiomeric guests, comprise a third significant component besides the o-h...o hydrogen bonds and the van der waals contacts. (c) 2007 elsevier inc. all rights reserved. |
| WOS关键词 | QUANTUM-CHEMICAL CALCULATIONS ; ALPHA-CYCLODEXTRIN ; INCLUSION COMPLEXES ; HYDROGEN-BONDS ; NMR ; CHROMATOGRAPHY ; DIFFRACTION ; SEPARATION ; CATECHINS |
| WOS研究方向 | Biochemistry & Molecular Biology ; Computer Science ; Crystallography ; Mathematical & Computational Biology |
| WOS类目 | Biochemical Research Methods ; Biochemistry & Molecular Biology ; Computer Science, Interdisciplinary Applications ; Crystallography ; Mathematical & Computational Biology |
| 语种 | 英语 |
| WOS记录号 | WOS:000250182400004 |
| 出版者 | ELSEVIER SCIENCE INC |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2374098 |
| 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, Sch Environm & Biol Sci & Technol, Dept Biosci & Biotechnol, Dalian 116024, Peoples R China 2.Dalian Univ Technol, Sch Chem Sci & Engn, Dept Chem, 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. Molecular modeling study of beta-cyclodextrin complexes with (+)-catechin and (-)-epicatechin[J]. Journal of molecular graphics & modelling,2007,26(2):420-428. |
| APA | Yan, Chunli,Xiu, Zhilong,Li, Xiaohui,&Hao, Ce.(2007).Molecular modeling study of beta-cyclodextrin complexes with (+)-catechin and (-)-epicatechin.Journal of molecular graphics & modelling,26(2),420-428. |
| MLA | Yan, Chunli,et al."Molecular modeling study of beta-cyclodextrin complexes with (+)-catechin and (-)-epicatechin".Journal of molecular graphics & modelling 26.2(2007):420-428. |
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