Effectively enhancing the enantioseparation ability of β-cyclodextrin derivatives by de novo design and molecular modeling,Analyst

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Effectively enhancing the enantioseparation ability of β-cyclodextrin derivatives by de novo design and molecular modeling
Analyst ( IF 3.6 ) Pub Date : 2017-08-15 00:00:00 , DOI: 10.1039/c7an00986k
Linwei Li _{1,

2,

3,

4,

5} , Chengjun Wu _{1,

2,

3,

4,

5} , Yang Ma _{1,

2,

3,

4,

5} , Shuhao Zhou _{1,

2,

3,

4,

5} , Zhen Li _{1,

2,

3,

4,

5} , Tiemin Sun _{1,

2,

3,

4,

5}

Affiliation

Rational engineering of native β-CD as an ideal chiral selector for a definite analyte in capillary electrophoresis represents a challenge in separation science. Herein, a rational and systematic strategy that combines the de novo design and molecular modeling is firstly described to expedite the manipulation and selection of effective selector for enantioseparation in capillary electrophoresis. Using β-adrenoreceptor agonists as model analytes, we demonstrate how this strategy efficiently improves the enantiorecognition in chiral discrimination sites of inclusion complexes. The evolved β-CD derivative could be utilized as a chiral receptor to achieve the effective enantioseparation (R_s > 1.5) of racemic β-adrenoreceptor agonists. We highlight a novel strategy for efficiently and rapidly manipulating native CD based on the characteristics of analyte so as to gain an excellent chiral selector.

中文翻译：

通过从头设计和分子建模有效增强β-环糊精衍生物的对映体分离能力

天然β-CD作为毛细管电泳中确定分析物的理想手性选择剂的合理工程设计是分离科学中的一个挑战。在本文中，首先描述了一种从头设计和分子建模相结合的合理而系统的策略，以加快毛细管电泳中对映体分离的有效选择剂的操作和选择。使用β-肾上腺素受体激动剂作为模型分析物，我们证明了该策略如何有效地改善包合物的手性识别位点中的对映体识别。进化的β-CD衍生物可以用作手性受体，以实现有效的对映体分离（R _s> 1.5）外消旋的β-肾上腺素受体激动剂。我们重点介绍了一种新的策略，该方法可根据分析物的特征快速有效地处理天然CD，从而获得出色的手性选择剂。

更新日期：2017-09-25

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