DrugDevCovid19

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

Darunavir

ID MW HBD HBA
213039  547.734
RB NOA Rings logP
141042.94

Function

DrugBank ID:

DB01264


Description:

Darunavir is a protease inhibitor used with other HIV protease inhibitor drugs as well asritonavirfor the effective management of HIV-1 infection.As a second-generation protease inhibitor, darunavir is designed to combat resistance to standard HIV therapy.It was initially approved by the FDA in 2006.Darunavir is being studied as a possible treatment for SARS-CoV-2, the coronavirus responsible for COVID-19, due to in vitro evidence supporting its ability to combat this infection.Clinical trials are underway and are expected to conclude in August 2020. [DrugBank]

Targets:

Human immunodeficiency virus type 1 protease (Human immunodeficiency virus 1) [DrugBank]

Pharmacodynamics:

Darunavir is an inhibitor of the human immunodeficiency virus (HIV) protease, which prevents HIV viral replication.17 When administered with ritonavir in combination antiretroviral therapy, darunavir significantly decreases viral load and increases CD4 cell counts, decreasing the morbidity and mortality of HIV infection.2,5,8 [DrugBank]

Structures

SMILES:

CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Darunavir

Vina score: -8.1

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

Step 1 - Target prediction for Darunavir: SwissTargetPrediction

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

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