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采用微量热滴定、核磁共振和分子模拟等方法研究了三唑基喹啉修饰β-环糊精(1)和羟基喹啉基修饰β-环糊精(2)同胆酸(CA)、脱氧胆酸(DCA)、甘胆酸(GCA)和牛磺胆酸(TCA)的键合行为.二维核磁和分子模拟研究表明胆酸客体分子的尾链和D环部分从大口端进入了环糊精空腔.微量热滴定研究表明两种喹啉基修饰环糊精键合胆酸客体的过程由焓驱动,并且伴随着明显的熵损失,说明主-客体间键合的驱动力主要来自于氢键和范德华相互作用.与天然环糊精相比,喹啉基修饰环糊精对胆酸客体的键合有着更为有利的焓变和更为不利的熵变.
The effects of triazole-based quinoline-modified β-cyclodextrin (1) and quinolinol-modified β-cyclodextrin (2) on homocholic acid (CA) and deoxygenation were studied by means of microcalorimetry, NMR and molecular simulation. (DCA), glycocholic acid (GCA) and taurocholic acid (TCA) .The two-dimensional NMR and molecular simulation studies show that the tail and D ring of cholic acid guest molecules enter the cyclodextrin Fine cavities.The microcalorimetric titration study showed that the process of bonding two cholic acid-modified cyclodextrins with cholic acid was driven by the enthalpy and with a significant loss of entropy, indicating that the driving force between host-guest bonding mainly came from Hydrogen bonds and van der Waals interactions.Compared with natural cyclodextrins, quinolinyl-modified cyclodextrins have a more favorable enthalpy change and a more unfavorable entropy change for the binding of cholic acid.