DrugDevCovid19

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

Cobicistat (GS-9350)

ID MW HBD HBA
25151504  776.035
RB NOA Rings logP
241255.71

Function

DrugBank ID:

DB09065


Description:

Cobicistat, marketed under the name Tybost (formerly GS-9350), indicated for treating infection with human immunodeficiency virus (HIV). Although it does not have any anti-HIV activity, cobicistat acts as a pharmacokinetic enhancer by inhibiting cytochrome P450 3A isoforms (CYP3A) and therefore increases the systemic exposure of coadministered agents that are metabolized by CYP3A enzymes. More specifically, cobicistat is indicated to increase systemic exposure of atazanavir or darunavir (once daily dosing regimen) in combination with other antiretroviral agents in the treatment of HIV-1 infection. Increasing systemic exposure of anti-retrovirals (ARVs) without increasing dosage allows for better treatment outcomes and a decreased side effect profile. [DrugBank]

Targets:

Cobicistat is a mechanism-based inhibitor of cytochrome P450 3A (CYP3A) isoforms. Inhibition of CYP3A-mediated metabolism by cobicistat increases the systemic exposure of CYP3A substrates atazanavir and darunavir and therefore enables increased anti-viral activity at a lower dosage. Cobicistat does not have any anti-HIV activity on its own. [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Cobicistat (GS-9350)

Vina score: -7.7

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

Step 1 - Target prediction for Cobicistat (GS-9350): SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of Cobicistat (GS-9350) in the SMILES input box.

Step 2 - Blind docking for Cobicistat (GS-9350): 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 Cobicistat (GS-9350) to perform blind docking.