密度泛函理论研究6-氧代-1,4,5,6-四氢嘧啶-5-羧酸衍生物的神经氨酸酶抑制活性

Density Functional Theory Study of 6-oxo-1,4,5,6-Tetrahydro-5-Carboxylic Acid Derivative of Neuraminidase Inhibitory Activity

在B3LYP/6-31+g(d,p)计算水平下,通过运用密度泛函理论(DFT)量子化学方法,对5种6-氧代-1,4,5,6-四氢嘧啶-5-羧酸衍生物的电子结构特征进行研究,获得一系列量化参数。结果表明嘧啶环的5位引入苯环取代基以及在苯环上增加重原子对化合物的电荷布居和分子构型有较大影响,对神经氨酸酶(NA)的抑制活性不利,分子总能量不宜过大,这些结果为设计合成更高活性的嘧啶类NA抑制剂提供了一定的指导和方向。

The quantum chemical calculation of density functional theory （DFT） has been per- formed to investigate the electronic structure and properties of five derivatives of 6-oxo-1,4,5,6-tetra- hydropyrimidine-5-carboxylate derivatives, which arrives at a series of quantization parameter. The re- sults show that the introduction of the pyrimidine ring of five benzene ring substituents on the phenyl ring and the increase of heavy atoms have a greater impact on the charge population and structural properties of the compound, the neuraminidase （NA） inhibitory activity detrimental to the total ener- gy of the molecule should not be too large, these results for design and synthesis of more active py- rimidine NA inhibitors provide some guidance and direction.