QSPR Models of β-dihydroagarofuran derivatives: exploring lead compounds for pesticides

Abstract

The use of chemical pesticides, although the most effective method for controlling insects, may in the long-term result in pest resistance development as well as it may impact on food quality, the environment and human health. Therefore, the botanical insecticides are interesting alternatives to minimize these undesirable effects, including a secondary metabolite in the Celastraceae family. Thus, a QSPR study was conducted for ß-dihidroagarofuran derivatives with pesticide properties in order to identify features that may improve the potency thereof. The best model obtained from alignment 3 showed values of Q2=0.657, R2=0.757, R2p=0672 and R2m(test)=0.509, indicating good predictive ability and statistical robustness. Moreover, the descriptors presented important pharmacophore groups for the development of new pesticides.