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


10324367  519.745
RB NOA Rings logP


DrugBank ID:



Boceprevir 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, and 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 Boceprevir. Boceprevir is an inhibitor of NS3/4A, a serine protease enzyme, encoded by HCV genotypes 1 and 4. These enzymes are essential for viral replication and serve to cleave the virally encoded polyprotein into mature proteins like NS4A, NS4B, NS5A and NS5B. The barrier for develoment of resistance to NS3/4A inhibitors is lower than that of NS5B inhibitors, another class of DAAs. Subtitutions at amino acid positions 155, 156, or 168 are known to confer resistance. The substitutions of the enzyme's catalytic triad consisting of H58, D82, and S139 are also likely to alter the affinity of the drug for NS3/4A or the activity of the enzyme itself. Despite this disadvantage Boceprevir is still effective against HCV when paired withRibavirin,Peginterferon alfa-2a, andPeginterferon alfa-2b.In a joint recommendation published in 2016, the American Association for the Study of Liver Diseases (AASLD) and the Infectious Diseases Society of America (IDSA) do not reccomend Boceprevir in combination withRibavirin,Peginterferon alfa-2a, andPeginterferon alfa-2bas first line therapy for Hepatitis C. Boceprevir,Ribavirin,Peginterferon alfa-2a, andPeginterferon alfa-2bare used with the intent to cure, or achieve a sustained virologic response (SVR), after 48 weeks of daily therapy. SVR and eradication of HCV infection is associated with significant long-term health benefits including reduced liver-related damage, improved quality of life, reduced incidence of Hepatocellular Carcinoma, and reduced all-cause mortality.Boceprevir is available as a fixed dose product (tradename Victrelis) used for the treatment of chronic Hepatitis C. Approved in May 2011 by the FDA, Victrelis is indicated for the treatment of HCV genotype 1 in combination withRibavirin,Peginterferon alfa-2a, andPeginterferon alfa-2b. Victrelis is no longer widely used as interferon-free therapies have been developed. [DrugBank]


NS3/4A protein (Hepatitis C Virus) [DrugBank]


Boceprevir is classified as a direct-acting antiviral (DAA) and prevents viral replication in HCV genotype 1 Label. [DrugBank]




2D structures:  

3D structures:  

Docking in target protein

Receptor: TMPRSS2

Docking Site: Catalytic pocket

Ligand: (R)-boceprevir

Vina score: -6.8

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

Step 1 - Target prediction for (R)-boceprevir: SwissTargetPrediction

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

Step 2 - Blind docking for (R)-boceprevir: 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 (R)-boceprevir to perform blind docking.