化学
电负性
溶解度
结合常数
滴定法
配合物的稳定常数
立体化学
分析化学(期刊)
计算化学
色谱法
有机化学
结合位点
水溶液
生物化学
作者
Yin Yu,Zhen Yang,Na Li,Xuan Yu,Meiling Chen,Meng Wang,Xiaoliang Ren
标识
DOI:10.1021/acs.jcim.3c01272
摘要
p-Sulfonatocalix[n]arenes (SCnA) have demonstrated great potential for drug encapsulation through host–guest complexation to improve solubility, stability, and bioavailability. In this study, the solubilization effect of SCnA (n = 4, 6, 8) on 95 active compounds derived from traditional Chinese medicine (TCM) was investigated. Based on the significant solubilization effect on alkaloids, SC6A/SC8A and 76 alkaloids were selected as the host and guest, respectively, to determine the binding constant by competitive fluorescence titration. LASSO regression was adopted to investigate the mechanism of the complex of SCnA with alkaloids. The binding constant of alkaloids-SC6A and alkaloids-SC8A was related to the alkaloid alkalinity. Also, the electronegativity, polarization, first ionization potential, hydrogen bond potential, the molecular size, and shape of alkaloids are critical properties to determine alkaloids-SC6A binding constant as well as electronegativity, polarization, hydrophobicity, and the molecular size and shape of alkaloids play an important role for the alkaloids-SC8A binding constant.
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