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应用HyperChem7.0计算与二芳基咪唑类化合物选择性环氧化酶(COX-2)的抑制性相关的量化参数以及自己设计的结构编码参数,对52种1,2-二芳基咪唑化合物的抑制性做QSAR研究。使用逐步回归筛选出影响抑制性的主要参数分子偶极矩μ、分子疏水参数logP和编码参数R_2、R_5和R_7建立QSAR方程。经留三法验证,检验结果相关系数R为0.9155,剩余标准偏差s为0.3601,与回归拟合得到的R=0.9357,s=0.3157接近,表明所建QSAR方程预测效果较好,稳定性较高。对筛选参数的分析表明,μ、logP主要通过影响化合物的脂溶性,R_2、R_5通过影响化合物的空间结构,R_7则通过化合物与COX-2对应活性位点氢键作用的变化,分别对化合物对COX-2的抑制性产生影响。
HyperChem7.0 was used to calculate the quantitative parameters related to the inhibition of diarylimidazole-based selective cyclooxygenase (COX-2) and the structural coding parameters designed by ourselves. 52 kinds of 1,2-diarylimidazole compounds Inhibition of QSAR study. The stepwise regression was used to select the molecular dipole moment μ, the molecular hydrophobic parameter logP, and the coding parameters R_2, R_5 and R_7 to establish the QSAR equation. The result of the three tests shows that the correlation coefficient R of the test results is 0.9155 and the residual standard deviation s is 0.3601, which is close to R = 0.9357 and s = 0.3157 obtained from the regression fitting, indicating that the constructed QSAR equation has a better prediction effect and a higher stability . The analysis of the screening parameters showed that μ and logP mainly affect the lipid solubility of the compounds, R_2 and R_5 affect the spatial structure of the compounds, R_7 through the change of the hydrogen bonding interaction between the active sites of the compounds and COX-2, The inhibitory effect of COX-2.