Interfaces and chirality: Molecular dynamics simulations of enantioseparations

界面和手性：对映体分离的分子动力学模拟

• 批准号: 203314-2013
• 负责人: Cann, Natalie
• 金额: $ 3.21万
• 依托单位: Queen's University
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2013
• 资助国家: 加拿大
• 起止时间: 2013-01-01 至 2014-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=523432
• 关键词: Interfaces; chirality; Molecular; dynamics; simulations

A "chiral" molecule has a twin, and the twin is a mirror image - just like the reflection of a right hand is a left hand. Molecular twins are called enantiomers and in a chemical synthesis, they are often produced together. Many pharmaceuticals have mirror images but drugs such as Lipitor and Plavix are sold as single enantiomers (only one of the twins). Why? For many drugs, activity resides with one enantiomer and the other may have an entirely different effect. This difference is the reason why separating enantiomers is important in drug development, and for the production of agrichemicals, food additives, perfumes, and other products. Experimental techniques have been developed to separate enantiomers and these methods use of a third chiral molecule - a selector - that pairs up with each of the enantiomers. The pairs are different and, ideally, the difference is big enough that a separation can be achieved.

一个“手性”分子有一个孪生子，孪生子是一个镜像--就像右手的倒影是左手一样。 分子孪生体被称为对映异构体，在化学合成中，它们经常一起产生。 许多药物都有镜像，但像立普妥和普拉替尼这样的药物都是以单一对映体（只有一种）出售的。 为什么？为什么？对于许多药物，活性存在于一种对映体中，而另一种对映体可能具有完全不同的效果。 这种差异是分离对映体在药物开发中以及农业化学品、食品添加剂、香水和其他产品的生产中非常重要的原因。 实验技术已经发展到分离对映异构体，这些方法使用第三个手性分子-选择剂-与每个对映异构体配对。 这些对是不同的，理想情况下，差异足够大，可以实现分离。