Evaluation of the binding ability of tetraaza[2]arene[2]triazine receptors anchoring l-alanine units for aromatic carboxylate anions
作者:Ana I. Vicente、João M. Caio、João Sardinha、Cristina Moiteiro、Rita Delgado、Vítor Félix
DOI:10.1016/j.tet.2011.10.090
日期:2012.1
The binding affinities of three new tetraaza[2]arene[2]triazine based macrocycles anchoring one (AC1A) and two (AC2A and Me4AC2A) l-alanine amino acid units for five aromatic carboxylate anions (bz−, ph2−, iph2−, tph2− and btc3−) were investigated in DMSO-d6. 1H NMR titrations revealed that the AC1A and AC2A receptors exhibit comparable anion affinities, suggesting that the two l-alanine binding units
三个新的四氮杂[2]芳烃[2]三嗪基的大环化合物的锚定一个(AC1A)和两个(AC2A和Me的结合亲和力4 AC2A)升丙氨酸氨基酸单元五芳香羧酸根阴离子(BZ -,PH 2-, IPH 2-,TPH 2-和BTC 3-)在DMSO-进行了调查d 6。1个1 H NMR滴定揭示,AC1A和AC2A受体表现出可比的阴离子亲合力,这表明在两个升如使用AMBER力场(GAFF)对选定的AC1A和AC2A缔合进行的分子动力学模拟所示,AC2A中的-丙氨酸结合单元不会同时参与阴离子识别。开发了新的力场参数,以模拟从NH大环桥得出的结构奇异性。