DrugDevCovid19

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

Alvesco

ID MW HBD HBA
6918155  540.714
RB NOA Rings logP
7765.28

Function

DrugBank ID:

DB01410


Description:

Ciclesonide is a glucocorticoid used to treat obstructive airway diseases. It is marketed under the brand name Alvesco. [DrugBank]

Targets:

Glucocorticoid receptor (Humans) [DrugBank]

Pharmacodynamics:

Ciclesonide is a pro-drug that is enzymatically hydrolyzed to a pharmacologically active metabolite, C21-desisobutyryl-ciclesonide (des-ciclesonide or RM1) following intranasal application. Des-ciclesonide has anti-inflammatory activity with affinity for the glucocorticoid receptor that is 120 times higher than the parent compound. The precise mechanism through which ciclesonide affects allergic rhinitis symptoms is not known. Corticosteroids have been shown to have a wide range of effects on multiple cell types (e.g., mast cells, eosinophils, neutrophils, macrophages, and lymphocytes) and mediators (e.g., histamine, eicosanoids, leukotrienes, and cytokines) involved in allergic inflammation. [DrugBank]

Structures

SMILES:

CC(C)C(=O)OCC(=O)[C@@]12O[C@H](C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C

2D structures:  

3D structures:  

Docking in target protein

Receptor: nsp9

Docking Site: Predicted binding site

Ligand: Alvesco

Vina score: -8.4

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

Step 1 - Target prediction for Alvesco: SwissTargetPrediction

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

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