DrugDevCovid19

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

Elbasvir

ID MW HBD HBA
71661251  882.046
RB NOA Rings logP
171696.67

Function

DrugBank ID:

DB11574


Description:

Elbasvir is a direct-acting antiviral medication used as part of combination therapy to treat chronic hepatitis C, an infectious liver disease caused by infection with hepatitis C virus (HCV). HCV is a single-stranded RNA virus that is categorized into nine distinct genotypes, with genotype 1 being the most common in the United States, affecting 72% of all chronic HCV patients.Treatment options for chronic hepatitis C have advanced significantly since 2011, with the development of direct-acting antivirals (DAAs) such as elbasvir. Elbasvir is an inhibitor of NS5A, a protein essential for viral replication and virion assembly.The barrier to the development of resistance to NS5A inhibitors is lower than that of NS5B inhibitors, another class of DAAs.Substitutions at amino acid positions 28, 30, 31, or 93 are known to confer resistance to elbasvir.Despite this disadvantage elbasvir is still effective against HCV, particularly when paired withgrazoprevir.Elbasvir is available as a fixed-dose combination product withgrazoprevir(tradename [DrugBank]

Targets:

Nonstructural protein 5A (Hepatitis C Virus) [DrugBank]

Pharmacodynamics:

Elbasvir is classified as a direct-acting antiviral (DAA) and prevents viral replication in HCV genotypes 1a, 1b, and 4.7 [DrugBank]

Structures

SMILES:

COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)O[C@@H](c2ccccc2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Elbasvir

Vina score: -8.2

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

Step 1 - Target prediction for Elbasvir: SwissTargetPrediction

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

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