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


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DrugBank ID:



Formoterol is an inhaled beta-agonist used in the management of COPD and asthma that was first approved for use in the United States in 2001.It acts on bronchial smooth muscle to dilate and relax airways, and is administered as a racemic mixture of its active (R;R)- and inactive (S;S)-enantiomers.A major clinical advantage of formoterol over other inhaled beta-agonists is its rapid onset of action (2-3 minutes), which is at least as fast assalbutamol, combined with a long duration of action (12 hours) - for this reason, treatment guidelines for asthma recommend its use as both a reliever and maintenance medication.It is available as a single-entity product,and in several formulations in combination with both inhaled corticosteroids,and long-acting muscarinic antagonists. [DrugBank]


Beta-2 adrenergic receptor (Humans); Beta-1 adrenergic receptor (Humans); Beta-3 adrenergic receptor (Humans) [DrugBank]


Formoterol works locally in the lungs as a bronchodilator, relaxing smooth muscle and opening up the airways. It possesses both a rapid onset of action (approximately 2-3 minutes)8 and a long duration of action (up to 12 hours).16 The use of long-acting beta-agonists (LABAs), such as formoterol, without concomitant inhaled corticosteroids in asthmatic patients should be avoided, as LABA monotherapy has been associated with an increased risk of asthma-related death.16 [DrugBank]




2D structures:  

3D structures:  

Docking in target protein

Receptor: PL-PRO

Docking Site: S3/S4 pockets

Ligand: Formoterol

Vina score: -7.7

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

Step 1 - Target prediction for Formoterol: SwissTargetPrediction

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

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