Three dimensional quantitative structure-activity relationship studies on a series of typical tricycle compounds
Shun Li · Journal of Beijing University of Chemical Technology · 2007
Initial geometric optimizations were carried out using the MMFF94 force field for 30 selective COX-2 inhibitors of the tricycle series.Further geometric optimizations were performed by PM5 semiempirical quantum chemistry methods and derived MOPAC charges,and all molecules were aligned by means of the common tricycle structure.Subsequently,three dimensional quantitative structure-activity relationship(3D-QSAR) models were developed using both comparative molecular field analysis(CoMFA) and self-organizing molecular field analysis(SOMFA).Both 3D-QSAR models can explain the dependence of COX-2 inhibition on the structure of the compounds and have powerful predictive ability,especially the CoMFA model.