Chloroquine
Function
DrugBank ID:
Description:
Chloroquine is an aminoquinolone derivative first developed in the 1940s for the treatment of malaria.It was the drug of choice to treat malaria until the development of newer antimalarials such aspyrimethamine,artemisinin, andmefloquine.Chloroquine and its derivativehydroxychloroquinehave since been repurposed for the treatment of a number of other conditions including HIV, systemic lupus erythematosus, and rheumatoid arthritis.The FDA emergency use authorization forhydroxychloroquineand chloroquine in the treatment of COVID-19 was revoked on 15 June 2020.Chloroquine was granted FDA Approval on 31 October 1949. [DrugBank]
Targets:
Glutathione S-transferase A2 (Humans); Tumor necrosis factor (Humans); Toll-like receptor 9 (Humans); Glutathione S-transferase (Plasmodium falciparum); High mobility group protein B1 (Humans); Glutathione S-transferase Mu 1 (Humans); Angiotensin-converting enzyme 2 (Humans) [DrugBank]
Pharmacodynamics:
Chloroquine inhibits the action of heme polymerase, which causes the buildup of toxic heme in Plasmodium species.11 It has a long duration of action as the half life is 20-60 days.10 Patients should be counselled regarding the risk of retinopathy with long term usage or high dosage, muscle weakness, and toxicity in children.19 [DrugBank]
Structures
Docking in target protein
Off-target analysis based on ligand similarity (Homo sapiens)
Step 1 - Target prediction for Chloroquine: SwissTargetPrediction
Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of Chloroquine in the SMILES input box.
Step 2 - Blind docking for Chloroquine: 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 Chloroquine to perform blind docking.