Issue 61, 2015

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

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.

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

Supplementary files

Article information

Article type
Paper
Submitted
31 Mar 2015
Accepted
28 May 2015
First published
28 May 2015

RSC Adv., 2015,5, 49195-49203

Author version available

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

T. Yao, J. Cheng, B. Xu, M. Zhang, Y. Hu, J. Zhao and X. Dong, RSC Adv., 2015, 5, 49195 DOI: 10.1039/C5RA05663B

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