Structure-based virtual screening (SBVS) protocols were developed to find cyclooxygenase-2 (COX-2) inhibitors using the Protein-Ligand ANT System (PLANTS) docking software. The directory of useful decoys (DUD) dataset for COX-2 was used to retrospectively validate the protocols; the DUD consists of 426 known inhibitors in 13289 decoys. Based on criteria used in the article describing DUD datase...

The activity of two cyclooxygenase-2 enzyme inhibitors, Celecoxib and Lumiracoxib, could be suppressed by coupling to photo-labile protecting groups, so-called photocages. These groups could be further functionalized with a peptide targeting vector for specific cellular delivery. The enzyme inhibition potential of the cyclooxygenase-2 inhibitors could be regained upon two-photon excitation with...

In the field of molecular modeling, docking may be a method which predicts well-liked orientation any molecule to receptor make stable complex. Knowledge successively could also able predict strength association or binding affinity between two molecules using, for instance, scoring functions. Cyclooxygenase-2 (COX-2) inhibitors block cyclooxygenase-2 (COX-2), an enzyme that promotes inflammatio...