Abstract The carmine spider mite, Tetranychus cinnabarinus, is one of the most serious mite pests on crops. It is capable to rapidly develop resistance to pesticides and the control methods still difficult. Thus, make the development of new natural-product-based insecticidal agents a very desirable method for sustainable pest control. The present study was carried out to explain the relationships between chemical structure and experimental observations. In which we have employed the Molecular Operating Environment (MOE), powerful molecular visualization software that can be implemented on a variety of operating platforms. A total of 29 molecules of isoxazoline-containing podophyllotoxin/2′(2′,6′)-(di)halogenopodophyllotoxin derivatives were subjected to quantitative structure-activity relationship (2D-QSAR) analysis, based on their acaricidal activity, to find two models at 48h and 72h. The two 2D-QSAR models demonstrated that two descriptors lip-don and PEOE-VSA-FNEG are likely to influence the acaricidal activity of these compounds.
Statistically robust 2D-QSAR models were developed for all studied compounds with (R2= 0.83, Q2 = 0.79, R2test = 0.64 and RMSE =0.06) for the first model at 48h, moreover, the second model at 72h showed better performance with the(R2= 0.92, Q2 = 0.83, R2test = 0.67 and RMSE = 0.16).
Keywords Tetranychus cinnabarinus, Molecular Operating Environment (MOE), 2D-QSAR, acaricidal activity.