Bedaquiline
Function
DrugBank ID:
Description:
Bedaquiline is a bactericidal antimycobacterial drug. Chemically it is a diarylquinoline. FDA approved on December 28, 2012. [DrugBank]
Targets:
ATP synthase subunit c (Mycobacterium tuberculosis) [DrugBank]
Pharmacodynamics:
Bedaquiline is primarily subjected to oxidative metabolism leading to the formation of N-monodesmethyl metabolite (M2). M2 is not thought to contribute significantly to clinical efficacy given its lower average exposure (23% to 31%) in humans and lower antimycobacterial activity (4 to 6-fold lower) compared to the parent compound. M2 concentrations appeared to correlate with QT prolongation. Bedaquiline inhibits mycobacterial TB at a minimal inhibitory concentration (MIC) from 0.002-0.06 μg/ml and with a MIC50 of 0.03 μg/ml. Furthermore, bacteria that have smaller ATP stores (usually in dormant, nonreplicating bacilli) are more susceptible to bedaquiline. [DrugBank]
Structures
Docking in target protein
Off-target analysis based on ligand similarity (Homo sapiens)
Step 1 - Target prediction for Bedaquiline: SwissTargetPrediction
Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of Bedaquiline in the SMILES input box.
Step 2 - Blind docking for Bedaquiline: 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 Bedaquiline to perform blind docking.