Aminophylline
Function
DrugBank ID:
Description:
Aminophylline is a drug combination that contains theophylline and ethylenediamine in a 2:1 ratio. Once in the body, theophylline is released and acts as a phosphodiesterase inhibitor, adenosine receptor blocker, and histone deacetylase activator. Similar to other theophyllines, aminophylline is indicated for the treatment of lung diseases such as asthma, chronic bronchitis, and COPD. The majority of aminophylline medications are discontinued and the remaining medications on the market are in short supply. [DrugBank]
Targets:
cGMP-inhibited 3',5'-cyclic phosphodiesterase A (Humans); Adenosine receptor A1 (Humans); Adenosine receptor A3 (Humans); Histone deacetylase 2 (Humans) [DrugBank]
Pharmacodynamics:
Aminophylline is the ethylenediamine salt of theophylline. Theophylline stimulates the CNS, skeletal muscles, and cardiac muscle. It relaxes certain smooth muscles in the bronchi, produces diuresis, and causes an increase in gastric secretion. [DrugBank]
Structures
Docking in target protein
Off-target analysis based on ligand similarity (Homo sapiens)
Step 1 - Target prediction for Aminophylline: SwissTargetPrediction
Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of Aminophylline in the SMILES input box.
Step 2 - Blind docking for Aminophylline: 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 Aminophylline to perform blind docking.