论文部分内容阅读
本研究测试了26个松节油基萜类化合物对德国小蠊的驱避活性，并分析了定量构效关系。20个化合物表现出不同程度的正向驱避活性，其中薄荷醇的驱避活性最高，驱避率为69.8％。利用Gaussian软件构建和优化26个化合物结构，再利用AMPAC和CODESSA软件计算化合物的结构描述符；启发式方法对描述符进行筛选及驱避化合物结构描述符与驱避率之间的定量构效关系模型的建立，获得R2为0.7923的最优模型，即驱避率（％） Y＝269.13＋15.36X1-77.16X2＋0.83X3＋1.38X4＋0.83X5＋2.58X6。该模型显示，影响萜类德国小蠊驱避活性的最主要的6个描述符X1、 X2、 X3、 X4、 X5、 X6分别为氢原子最大原子态能、原子表面带正电部分区域相对于总带电区域的比例分数、分子总偶极的杂化成分、碳原子最大原子态能、原子表面带负电部分区域相对于总带电区域的比例分数、 Onsager-Kirkwood溶解能的图像。“,”The repellent activity of α-pinene, β-pinene, and twenty four terpenoids derived from α-pinene or β-pinene against Germen cockroaches, Blattella germanica, were tested with dipped filter paper.Twenty of the tested compounds showed positive repellent activity at the concentration of 20 mg/mL.Menthol held the most powerful activity with the repellent rate of 68.9%, demonstrating its promising prospect in cockroach control.Three-dimensional structure of twenty-six terpenoid compounds were built and optimized by GAUSSIAN software.Descriptors for those structures were calculated from AMPAC and CODESSA software.Descriptors screening and the quantitative structure-activity relationship ( QSAR) building were carried out by applying heuristic approach in CODESSA software.The optimal model with correlation coefficient R2 of 0.7923 was obtained.The model, i.e.Repellent rate (%) Y=269.13+15.36X1 -77.16X2 +0.83X3+1.38X4 +0.83X5 +2.58X6, shows that six principal activity-affecting parameters X1, X2, X3, X4, X5 and X6 were Max atomic state energy for a H atom, FPSA-3 Fractional PPSA (PPSA-3/TMSA), Tot hybridization comp.of the molecular dipole, Max atomic state energy for a C atom, ESP-FNSA-2 Fractional PNSA ( PNSA-2/TMSA) and Image of the Onsager-Kirkwood solvation energy respectively.