3D-QSAR study of anticancer drugs α,β-unsaturated carbonyl-based compounds

Abstract:

Abstract: The three-dimensional quantitative structure-activity relationship of 31 α,β-unsaturated carbonyl-based compounds was studied by CoMFA and CoMSIA methods. The models obtained were statistically significant. CoMFA:q2=0.687, R2=0.956, N=9, SEE=0.090, CoMSIA:q2=0.756, R2=0.954, N=9, SEE=0.093. Three dimensional maps were used to analyze the factors affecting the activity of inhibitor molecules, and a novel high activity inhibitory molecule was designed.