4-二羟基硼酰苯丙氨酸与果糖结合物的结构特性研究

Structural properties of 4-dihydroxyborylphenylalanine-fructose complexes

使用密度泛函方法对4-二羟基硼酰苯丙氨酸与果糖结合物的结构特性进行了理论计算,确定了3种稳定构型,分析了该结构具有良好水溶性的原因.计算结果表明,前2种结构的反应活性较强,而第3种结构中果糖的加入并未过多影响其化学活性,3种结构中果糖的加入只是改变了原有分子的极性,果糖部分容易从复合结构上脱落,因而起到了一个很好的类似催化剂的作用.

A density functional theory investigation on the complexes of 4-dihydroxyborylphenylalanine with fructofuranose was reported. The structural and electronic properties of complexes, considered as possible configuration models for these complexes were compared. Complex a and b are the most active among calculated compounds, and they are also highly polar molecules comparing with 4-di- hydroxyborylphenylalanine and complex c. The structural feature of complex c is less affected by atta- ching the fructose. According to the present calculations, it seems that the fructose moiety contributes activator function to the complex a and b.