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


5743  392.535
RB NOA Rings logP


DrugBank ID:



Dexamethasone, or MK-125, is a corticosteroid fluorinated at position 9 used to treat endocrine, rheumatic, collagen, dermatologic, allergic, ophthalmic, gastrointestinal, respiratory, hematologic, neoplastic, edematous, and other conditions.Developed in 1957, it is structurally similar to other corticosteroids likehydrocortisoneandprednisolone.Dexamethasone was granted FDA approval on 30 October 1958.In a press release for the Randomized Evaluation of COVID-19 Therapy (RECOVERY) trial on 16 June 2020, dexamethasone was recommended for use in COVID-19 patients with severe respiratory symptoms. Dexamethasone reduced deaths by approximately one third in patients requiring ventilation and by one fifth in those requiring oxygen. [DrugBank]


Glucocorticoid receptor (Humans); Nuclear receptor subfamily 0 group B member 1 (Humans); Annexin A1 (Humans); Nitric oxide synthase, inducible (Humans); Nuclear receptor subfamily 1 group I member 2 (Humans) [DrugBank]


Corticosteroids bind to the glucocorticoid receptor, inhibiting pro-inflammatory signals, and promoting anti-inflammatory signals.3 Dexamethasone's duration of action varies depending on the route.11,12,13,14,15,16,17,18,19,20 Corticosteroids have a wide therapeutic window as patients may require doses that are multiples of what the body naturally produces.3 Patients taking corticosteroids should be counselled regarding the risk of hypothalamic-pituitary-adrenal axis suppression and increased susceptibility to infections.3 [DrugBank]




2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Dexamethasone

Vina score: -6.9

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

Step 1 - Target prediction for Dexamethasone: SwissTargetPrediction

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

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