Atovaquone
Function
DrugBank ID:
Description:
Atovaquone is a hydroxynaphthoquinone, or an analog of ubiquinone, that has antimicrobial and antipneumocystis activity. It is being used in antimalarial protocols. [DrugBank]
Targets:
Cytochrome b (Plasmodium falciparum); Dihydroorotate dehydrogenase (quinone), mitochondrial (Plasmodium falciparum (isolate 3D7)); Dihydroorotate dehydrogenase (quinone), mitochondrial (Humans) [DrugBank]
Pharmacodynamics:
Atovaquone is a highly lipophilic drug that closely resembles the structure [ubiquinone]. Its inhibitory effect being comparable to ubiquinone, atovaquone can act by selectively affecting mitochondrial electron transport and parallel processes such as ATP and pyrimidine biosynthesis in atovaquone-responsive parasites. Cytochrome bc1 complex (complex III) seems to serve as a highly discriminating molecular target for atovaquone in Plasmodia. There is no significant risk for myelosuppression associated with atovaquone, making this drug a beneficial therapeutic agent for recipients of bone marrow transplantation. [DrugBank]
Structures
Docking in target protein
Off-target analysis based on ligand similarity (Homo sapiens)
Step 1 - Target prediction for Atovaquone: SwissTargetPrediction
Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of Atovaquone in the SMILES input box.
Step 2 - Blind docking for Atovaquone: 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 Atovaquone to perform blind docking.