Mérida Salvador, Fustero Santos, Villar Vincent M, Gálvez María, Román Raquel, Amigó José M
Department of Biomedical Sciences, CEU Cardenal Herrera University, Moncada, Valencia, Spain.
Comb Chem High Throughput Screen. 2013 Jul;16(6):473-83. doi: 10.2174/1386207311316060008.
Tetranychus urticae Koch is an important pest affecting citrus, for which biological control has not yet been achieved; therefore, acaricides are commonly used instead. The goal of the work reported in this paper was to measure the efficacy of different new compounds--uracil derivatives--on this mite and conduct a quantitative structure-activity relationship (QSAR) study based on the results obtained, in order to set up a model capable of predicting the acaricidal activity of further new compounds. Some of the tested new products proved highly effective against T. urticae. Besides, topological indices were used as structural descriptors. The result was a topological model consisting of two discriminant functions for distinguishing between active and inactive compounds, and a predictive equation for the adult mortality percentage on the sixth day. This model was then sequentially applied to a large database of compounds with unknown activity against the Tetranychus urticae plague. Finally, a preliminary toxicity study of the most effective novel compounds supports their non-toxicity, performing even better than commercial referents.
二斑叶螨是一种影响柑橘的重要害虫，目前尚未实现对其进行生物防治；因此，通常使用杀螨剂来替代。本文所报道工作的目标是测定不同的新化合物——尿嘧啶衍生物——对这种螨的防治效果，并基于所获得的结果开展定量构效关系（QSAR）研究，以便建立一个能够预测其他新化合物杀螨活性的模型。一些受试新产品被证明对二斑叶螨具有高效性。此外，拓扑指数被用作结构描述符。结果得到了一个拓扑模型，该模型由两个用于区分活性和非活性化合物的判别函数以及一个关于第六日成虫死亡率百分比的预测方程组成。然后，该模型被依次应用于一个针对二斑叶螨虫害活性未知的大型化合物数据库。最后，对最有效的新型化合物进行的初步毒性研究证实了它们的低毒性，其表现甚至优于商业对照品。
