DrugDevCovid19

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

Cysteamine HCl

ID MW HBD HBA
6058  77.110
RB NOA Rings logP
210-0.43

Function

DrugBank ID:

DB00847


Description:

Cystinosis is a rare disease caused by mutations in the CTNS gene that encodes for cystinosin, a protein responsible for transporting cystine out of the cell lysosome. A defect in cystinosin function is followed by cystine accumulation throughout the body, especially the eyes and kidneys.Several preparations of cysteamine exist for the treatment of cystinosis manifestations, some in capsule form, and others in ophthalmic solution form.In particular, cystine deposits on the eye can cause significant discomfort throughout the day and require frequent treatment with eye drops, typically every waking hour.On August 25th 2020, the first ophthalmic solution for cystinosis requiring only 4 daily treatments was granted FDA approval.Cysteamine eye drops are a practical and effective option for those affected by ocular cystinosis. Marketed by Recordati Rare Diseases Inc. CYSTADROPS® reduce the burden of multiple frequent medications normally administered to those with cystinosis. [DrugBank]

Targets:

Cystine (Humans); Neuropeptide Y receptor type 2 (Humans) [DrugBank]

Pharmacodynamics:

Cystine accumulation is the cause of organ damage in cystinosis. Cysteamine prevents the accumulation of cystine crystals in the body and is specifically prescribed to prevent kidney and eye damage.4,9,12 Cysteamine converts cystine into a form that may easily exit cells, preventing harmful accumulation.10 [DrugBank]

Structures

SMILES:

NCCS

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Cysteamine HCl

Vina score: -2.6

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

Step 1 - Target prediction for Cysteamine HCl: SwissTargetPrediction

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

Step 2 - Blind docking for Cysteamine HCl: 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 Cysteamine HCl to perform blind docking.