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


5281040  586.224
RB NOA Rings logP


DrugBank ID:



Montelukast was first approved for clinical use by the US FDA in 1998 as Merck's brand name Singulair.The medication is a member of the leukotriene receptor antagonist (LTRA) category of drugs.Although capable of demonstrating effectiveness, the use of such LTRAs like montelukast is typically in addition to or complementary with the use of inhaled corticosteroids or other agents in asthma step therapy.Regardless, in 2008-2009, there were FDA-led investigations into the possibility of montelukast to elicit neuropsychiatric effects like agitation, hallucinations, suicidal behaviour, and others in individuals who used the medication.And although these kinds of effects are currently included in the official prescribing information for montelukast,the drug still sees extensive use worldwide via millions of prescriptions annually and has since become available as a generic and as a brand name product. [DrugBank]


Cysteinyl leukotriene receptor 1 (Humans); Arachidonate 5-lipoxygenase (Humans) [DrugBank]


Montelukast is a leukotriene receptor antagonist that demonstrates a marked affinity and selectivity to the cysteinyl leukotriene receptor type-1 in preference to many other crucial airway receptors like the prostanoid, cholinergic, or beta-adrenergic receptors.3,4,5,6,7,8,9 As a consequence, the agent can elicit substantial blockage of LTD4 leukotriene-mediated bronchoconstriction with doses as low as 5 mg.3,4,5,6,7,8,9 Moreover, a placebo-controlled, crossover study (n=12) demonstrated that montelukast is capable of inhibiting early and late phase bronchoconstriction caused by antigen challenge by 75% and 57% respectively.3,4,5,6,7,8,9 [DrugBank]




2D structures:  

3D structures:  

Docking in target protein

Receptor: RdRp

Docking Site: Catalytic pocket

Ligand: Montelukast

Vina score: -6.6

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

Step 1 - Target prediction for Montelukast: SwissTargetPrediction

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

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