Abstract：
In the attempt to create a delivery system for an alkali-cation stimulated drug release, a computational study was conducted, aiming for the evaluation of synthetic access towards glycolipid crown ethers analogs and their potential for coordination-induced changes of packing constraints for molecular assemblies. The results disfavor amide-linkages for the creation of macrocycles around the inter-glycosidic bond of a disaccharide. Conformational changes upon cation coordination of the macrocycle decrease the intersection area for easily accessible macrocycles based on lactose. This leads to shrinking intersection areas upon alkali complexation. Maltose-based analogs, on the other hand, exhibited the targeted increase of the glycolipid intersection area and, hence, may be considered as a promising resource.
摘要：
在尝试创建用于碱阳离子刺激的药物释放的递送系统时，进行了一项计算研究，旨在评估糖脂冠醚类似物的合成途径及其配位诱导的分子组装包装限制变化的潜力。结果不利于酰胺键在二糖的糖苷键之间产生大环。大环阳离子配位时的构象变化会降低基于乳糖的容易获得的大环的相交面积。这导致在碱络合时交叉区域收缩。基于麦芽糖的类似物，另一方面,表现出糖脂交叉区域的目标增加，因此，可以被认为是一种有前途的资源。
