Background: Lipoxygenases(LOXs) are a family of enzymes which catalyze the oxidation
of unsaturated fatty acids.
Objective: To quantitatively disclose the relationship between activity and structure of a series of 12-
Method: 3D-QSAR (three dimensions quantitative structure-activity relationship) studies based on
COMFA(comparative molecular field analysis) and COMSIA(comparative molecular similarity indices
analysis) and pharmacophore studies were performed.
Results: 3D-QSAR results show that both CoMFA and CoMSIA models yielded well statistical significance
respectively, with q2=0.708, r2=0.983, F=162.3, SEE=0.090 in CoMFA model and
q2=0.735, r2=0.981, F=130.5, SEE=0.095 in CoMSIA model, four derivatives as potential 12-LOX
inhibitors with high predicted bioactivities has been designed. Additionally, pharmacophore results
suggested different group on the core parts of 12-LOX inhibitor might enhance the bioactivities.