{Reference Type}: Journal Article
{Title}: Cation-stimulated drug delivery via lipid assembly comprising macrocyclized disaccharides - A DFT study.
{Author}: Mazlee MTF;Heidelberg T;Ariffin A;Zain SM;
{Journal}: Carbohydr Res
{Volume}: 532
{Issue}: 0
{Year}: 2023 Oct 13
{Factor}: 2.975
{DOI}: 10.1016/j.carres.2023.108923
{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.