Support vector machine (SVM) classification model based rational design of novel tetronic acid derivatives as potent insecticidal and acaricidal agents

TL;DR: A novel support vector machine (SVM) classification model was established for distinguishing potent and weak/inactive insecticides and rational design of novel tetronic acid derivatives was performed to choose the preferable site of spirotetramat for chemical modification, revealing that theoretical estimates are significantly consistent with experimental activities of these compounds.

Abstract: A novel support vector machine (SVM) classification model was established for distinguishing potent and weak/inactive insecticides. Classification model-based rational design of novel tetronic acid derivatives was then performed to choose the preferable site of spirotetramat for chemical modification. Afterwards, eleven C5′-oxime ether-derived spirotetramat analogues, which are indicated as “potent class”, were synthesized and validated by biological assays, revealing that theoretical estimates are significantly consistent with experimental activities of these compounds. To be of interest, the most promising compound 91b exhibited excellent insecticidal and acaricidal activities. Moreover, molecular docking was further implemented to propose the possible interaction mode of acetyl-CoA carboxylase (ACCase) and compounds 91b, 91j, and 91k, providing some important and useful guidelines for further development.