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利用Gaussian 03W程序,采用密度泛函理论(DFT)的B3LYP/6-31G~(**)方法全优化计算,计算25种苯甲酸衍生物的量子化学参数。通过相关性分析,从8种量化参数中选4种影响化合物活性的独立参数,然后利用多元线性逐步回归法,研究4种参数对酪氨酸酶抑制活性(log(1/IC_(50)))的关系,建立QSAR方程,结果表明,该类化合物的分子以最高占据轨道能(E_(HOMO)),分子中的最大负电荷(Q_(max)~-)以及疏水性参数(ClogP)对抑制剂活性(log(1/IC_(50)))影响最大,其结果为进一步研究酪氨酸酶抑制剂的设计提供参考。
The quantum chemical parameters of 25 benzoic acid derivatives were calculated by using the B3LYP / 6-31G ** method of density functional theory (DFT) with Gaussian 03W program. Through the correlation analysis, four kinds of independent parameters that affect the activity of the compounds were selected from the eight kinds of quantitative parameters, and then the tyrosinase inhibitory activity (log (1 / IC 50)) of the four kinds of parameters was studied by the multivariate linear stepwise regression method QSAR equation was established. The results show that the molecules of these compounds have the highest occupied molecular orbital (E_ (HOMO)), the largest negative charge (Q_ (max) ~) and the hydrophobic parameter (ClogP) (Log (1 / IC_ (50))) had the greatest effect on the activity of tyrosinase inhibitors. The results provide a reference for further research on the design of tyrosinase inhibitors.