Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) were firstly employed to develop 3D-QSAR model on insecticidal activity of 34 cis-neonicotinoid derivatives. The predictive capability was validated to be good by correlation coefficient of cross-validation with 0.877 and 0.862, and non cross-validation value r² with 0.970 and 0.961 for CoMFA and CoMSIA models, respectively. The obtained results propose that the steric effect, electrostatic effect and hydrogen receptor effect are essential parameters characterized the structure-activity relationship of cis-neonicotinoid derivatives. Large substituent groups at 3- and 4-position of imidazolidine are unfavorable, and the enhancement of electronegativity for imidazolidine or the increasement of hydrogen acceptor character for one oxygen atom of nitro-group is favorable to the insecticidal activity of cis-neonicotinoid derivatives.

Key words: cis-neonicotinoid derivative, nAChR, 3D-QSAR, CoMFA, CoMSIA