中文摘要：

应用分子力学方法、从头算法优化了28个二芳基三嗪（DATA）类抗野生型HIV-1化合物分子结构,从分子构象模型中提取了多类参数,结合电子类参数、几何类参数、分子物化参数与活性之间建立了QSAR多元线性回归模型.模型显示：分子中连接三嗪环与B环的X位置上净电荷量的增加以及分子中吸电子基团的引入有利于其抗HIV-1活性的增强,同时,前线轨道能级差ΔE的增大和分子体积适当的增大亦有利于其抗HIV-1活性的提高,并且后两者是影响该类化合物抗HIV-1活性的主要因素.

英文摘要：

Molecular mechanics and ab initio method were used to optimize the molecular geometry of 28 diaryltriazine analogs（DATAs）,and electronic parameters,geometrical parameters and molecular physicochemical parameters were extracted from the stable conformers,then QSAR multiple linear regression model for against wild-type HIV-1 reverse transcriptase was established.The results show that electrostatic increasing of X connected triazine with B ring,introduction of electron-withdrawing groups,differences augmenting of frontier orbital energy and properly enlarging of molecular size can enhance the inhibition activity of DATAs for HIV-1 reverse transcriptase.In addition,the last two factors were more significant for inhibition activity.