QSAR and Docking Studies on Propenone Derivatives as Dual COX and 5- LOX Inhibitors

Quantitative structure activity relationships were developed for seventeen propenone derivatives reported in the literature that act as dual COX and 5-LOX inhibitors. Predominantly spatial, thermodynamic, topological, and electronic descriptors appear in the models. Docking between these compounds and COX-1, COX-2 and 5-LOX enzymes was also performed and mathematical relationships were developed between the binding energy and activity.