QSAR studies of 27 diacyl-hydrazine derivatives containing furan rings were conducted and compared with the DFT method and AM1-MOPAC method.q2 values of 0.61 and 0.40 validated the predictability and reliability of eq.(5) from the DFT method were higher than those of eq.(6) from the AM1-MOPAC method.The DFT-optimized conformations and ESP-fitting charges of the target compounds were also used for 3D-QSAR analysis,including CoMFA and CoMSIA.The leave-one-out cross-validation correlation coefficient and the good correlation between the predicted and experimental activities of excluded test compounds revealed that CoMFA and CoMSIA models were robust.The QSAR results were consistent with the 3D-QSAR results,indicating that the electrostatic and hydrophobic properties of the target compounds were significant to the biological activity.These models are useful tools for predicting the larvicidal activities of new compounds and designing new specific insect growth regulators.
ZHANG Li1,2,CUI ZiNing1,YIN Bin1,YANG GuangFu2,LING Yun1 & YANG XinLing1 1Key Laboratory of Pesticide Chemistry and Application Technology,Ministry of Agriculture
