Selective Molecular Recognition of Biological and Medicinal Guests in Water by Cucurbit[n]uril Hosts

我建议的研究计划包括继续研究葫芦[n]脲（CB[n]，n = 5- 8，10，14）主体分子与生物和医学利益的客人的超分子主客体复合物（其他分子内的分子）。这项工作将提供一个更好的理解弱的非共价力控制的客体分子在水中的选择性分子识别，考虑CB[n]作为药物递送和释放，药物逆转，疾病生物标志物的识别，以及补救药物和代谢产物的潜在应用对水生生态有毒。环状CB[n]主体由通过两个收缩极性入口进入的疏水腔组成。CB[7]主体特别是在水中与客体形成非常稳定的复合物，这些复合物可以在每个开口处放置正电荷并填充内部空腔，使得所有“高能”水分子被取代。 生物学和医学感兴趣的分子上的正电荷是普遍存在的，并且通常用于提供包括受体蛋白质在内的其他分子的选择性识别。 嘉宾P

My proposed research program involves continuing investigations of supramolecular host-guest complexes (molecules inside other molecules) of the cucurbit[n]uril (CB[n], n = 5-8,10,14) host molecules with guests of biological and medicinal interest. The work will provide a better understanding of the weak non-covalent forces governing the selective molecular recognition of guest molecules in water, with a consideration of potential applications of CB[n] as hosts for drug delivery and release, drug reversal, the recognition of disease biomarkers, and remediation of drugs and metabolites which are toxic to the aquatic ecology. The cyclic CB[n] hosts are comprised of a hydrophobic cavity accessed through two constrictive polar portals. The CB[7] host in particular forms extraordinary stable complexes in water with guests which can position positive charges at each opening and fill the internal cavity such that all of the ‘high energy’ water molecules are displaced. Positive charges on molecules of biological and medicinal interest are ubiquitous and often serve to provide selective recognition by other molecules including receptor proteins.  The guest p