DrugDevCovid19

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

Alprazolam

ID MW HBD HBA
2118  308.802
RB NOA Rings logP
1442.12

Function

DrugBank ID:

DB00404


Description:

Alprazolam is a triazolobenzodiazepine indicated for the treatment of anxiety and panic disorders.It is mainly metabolized by CYP3As and so is contraindicated with CYP3A inhibitors like ketoconazole and itraconazole.Benzodiazepine treatment should be stopped gradually by tapering down a patient's dose to avoid withdrawal symptoms.Alprazolam's adverse effects are generally related to the sedation it can cause.Alprazolam has been mixed with alcohol as a drug of abuse to potentiate the sedative effects of the drug which may lead to coma and death.Alprazolam was given FDA approval on October 16, 1981. [DrugBank]

Targets:

GABA(A) Receptor (Humans); GABA(A) Receptor Benzodiazepine Binding Site (Humans) [DrugBank]

Pharmacodynamics:

Alprazolam is indicated to treat anxiety and panic disorders.Label The mechanism by which its cell receptor interactions translate to a clinical effect is not known.Label,3,4 [DrugBank]

Structures

SMILES:

Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Alprazolam

Vina score: -7.9

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

Step 1 - Target prediction for Alprazolam: SwissTargetPrediction

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

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