DrugDevCovid19

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

Betamethasone

ID MW HBD HBA
9782  392.535
RB NOA Rings logP
5541.94

Function

DrugBank ID:

DB00443


Description:

Betamethasone is a long-acting corticosteroid with immunosuppressive and antiinflammatory properties.It can be used topically to manage inflammatory skin conditions such as eczema, and parenterally to manage several disease states including autoimmune disorders.Betamethasone has potent glucocorticoid activity and negligible mineralocorticoid activity. [DrugBank]

Targets:

Glucocorticoid receptor (Humans) [DrugBank]

Pharmacodynamics:

Corticosteroids bind to the glucocorticoid receptor inhibiting pro-inflammatory signals, while promoting anti-inflammatory signals.1 Corticosteroids have a wide therapeutic window as patients may require doses that are multiples of what the body naturally produces.1 Patients who require long-term treatment with a corticosteroid should be counselled regarding the risk of hypothalamic-pituitary-adrenal axis suppression and increased susceptibility to infections.1 [DrugBank]

Structures

SMILES:

C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Betamethasone

Vina score: -7

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

Step 1 - Target prediction for Betamethasone: SwissTargetPrediction

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

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