DrugDevCovid19

Tracking the relevant researches of CADD drug development against COVID-19

Carprofen

ID MW HBD HBA
2581  273.722
RB NOA Rings logP
3334.05

Function

DrugBank ID:

DB00821


Description:

Carprofen is a non-steroidal anti-inflammatory drug (NSAID) that is used by veterinarians as a supportive treatment for the relief of arthritic symptoms in geriatric dogs. Carprofen was previously used in human medicine for over 10 years (1985-1995). It was generally well tolerated, with the majority of adverse effects being mild, such as gastro-intestinal pain and nausea, similar to those recorded with aspirin and other non-steroidal anti-inflammatory drugs. It is no longer marketed for human usage, after being withdrawn on commercial grounds. [DrugBank]

Targets:

Prostaglandin G/H synthase 2 (Humans); Prostaglandin G/H synthase 1 (Humans) [DrugBank]

Pharmacodynamics:

Carprofen is a non-steroidal anti-inflammatory drug (NSAID) of the propionic acid class that includes ibuprofen, naproxen, and ketoprofen. It is no longer used in the clinical setting, but is approved for use in dogs. Carprofen is non-narcotic and has characteristic analgesic and antipyretic activity approximately equipotent to indomethacin in animal models. [DrugBank]

Structures

SMILES:

CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Carprofen

Vina score: -7.7

Off-target analysis based on ligand similarity (Homo sapiens)

Step 1 - Target prediction for Carprofen: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of Carprofen in the SMILES input box.

Step 2 - Blind docking for Carprofen: 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 Carprofen to perform blind docking.