3D-QSAR studies on the biological activity of juvenile hormone mimetic compounds for Culex pipiens Larvae

作者：Latha R Sree; Vijayaraj R; Padmanabhan J; Singam E R Azhagiya; Chitra K; Subramanian V^*

来源：Medicinal Chemistry Research, 2013, 22(12): 5948-5960.

DOI：10.1007/s00044-013-0585-5

• Juvenile hormone
• CoMFA
• CoMSIA
• QSAR

3D-QSAR modeling of juvenile hormone (JH) mimetic compounds of Culex pipiens (C. pipiens) larvae were analyzed. Comparative molecular field analysis (CoMFA) and comparative molecular similarity index analysis (CoMSIA) were chosen for 3D-QSAR studies. These compounds act as potential insect control agents. The dataset containing 143 JH mimetic compounds considered in this study were divided into a training set of 129 compounds and a test set of 14 compounds. The CoMFA/CoMSIA model is obtained with the statistical significance r (2) of 0.944 (0.773) with standard error of estimate of 0.313 (0.616). Both CoMFA and CoMSIA models provide valuable insight into the structural requirements for the enhanced activity of the JH inhibitors.

• 出版日期2013-12