Celecoxib
Function
DrugBank ID:
Description:
Celecoxib, a selective cyclooxygenase-2 (COX-2) inhibitor, is a nonsteroidal anti-inflammatory drug (NSAID) which is known for its decreased risk of causing gastrointestinal bleeding compared to other NSAIDS.It is used to manage symptoms of various types of arthritis pain and in familial adenomatous polyposis (FAP) to reduce precancerous polyps in the colon.It is marketed by Pfizer under the brand name Celebrex, and was initially granted FDA approval in 1998.Interestingly, selective COX-2 inhibitors (especially celecoxib), have been evaluated as potential cancer chemopreventive and therapeutic drugs in clinical trials for a variety of malignancies. [DrugBank]
Targets:
Prostaglandin G/H synthase 2 (Humans); 3-phosphoinositide-dependent protein kinase 1 (Humans); Carbonic anhydrase 2 (Humans); Carbonic anhydrase 3 (Humans); Cadherin-11 (Humans) [DrugBank]
Pharmacodynamics:
Celecoxib inhibits cyclooxygenase 2 (COX-2) enzyme, reducing pain and inflammation. It is important to note that though the risk of bleeding with celecoxib is lower than with certain other NSAIDS, it exists nonetheless and caution must be observed when it is administered to those with a high risk of gastrointestinal bleeding.27 [DrugBank]
Structures
Docking in target protein
Off-target analysis based on ligand similarity (Homo sapiens)
Step 1 - Target prediction for Celecoxib: SwissTargetPrediction
Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of Celecoxib in the SMILES input box.
Step 2 - Blind docking for Celecoxib: CB-Dock
Tips: Click on the link to jump to the 'CB-Dock' webserver. Upload the structure file of target predicted by 'SwissTargetPrediction' and the 2D/3D structure file of Celecoxib to perform blind docking.