Quantitative Structure-Activity Relationship of Insecticidal Activity of Benzyl Ether Diamidine Derivatives

1st International Global on Renewable Energy and Development

Zhai, Mengting^1 ; Chen, Yan^1 ; Li, Jing^1 ; Zhou, Jun^1

School of Chemistry and Chemical Engineering, Xuzhou University of Technology, Xuzhou

221111, China^1

关键词: Correlation coefficient;    Cross validation;    Independent variables;    Insecticidal activity;    Jack-knife method;    Predictive capabilities;    Quantitative structure activity relationship;    Three parameters;   

Others  :  https://iopscience.iop.org/article/10.1088/1755-1315/100/1/012035/pdf
DOI  :  10.1088/1755-1315/100/1/012035

来源: IOP

【 摘 要 】

The molecular electrongativity distance vector (MEDV-13) was used to describe the molecular structure of benzyl ether diamidine derivatives in this paper, Based on MEDV-13, The three-parameter (M3, M15, M47) QSAR model of insecticidal activity (pIC50) for 60 benzyl ether diamidine derivatives was constructed by leaps-And-bounds regression (LBR) . The traditional correlation coefficient (R) and the cross-validation correlation coefficient (RCV) were 0.975 and 0.971, respectively. The robustness of the regression model was validated by Jackknife method, the correlation coefficient R were between 0.971 and 0.983. Meanwhile, the independent variables in the model were tested to be no autocorrelation. The regression results indicate that the model has good robust and predictive capabilities. The research would provide theoretical guidance for the development of new generation of anti African trypanosomiasis drugs with efficiency and low toxicity.