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Anti-hepatitis Screening Libraries

Hepatitis C virus (HCV) stands as a primary contributor to liver-related illnesses globally, leading to significant morbidity and mortality. Together with Hepatitis B, these viruses account for nearly 80 % of liver cancer-related deaths, resulting in approximately 1.4 million fatalities annually [1]. A considerable threat is specifically posed by HCV, which necessitates expensive treatments [2]. Although there are vaccines for hepatitis A and B, there is no vaccine capable of protecting against viral hepatitis C, and today, its development is shown to involve multifaceted hurdles [3].

Currently, direct-acting antivirals (DAAs) offer a crucial treatment avenue against HCV. However, their efficacy is limited as they do not cover all genotypic variations of the virus. Additionally, the clinical use of these drugs turned out to show the emergence of drug-resistant viral strains [4]. Consequently, the ongoing pursuit of novel antiviral compounds targeting diverse hepatitis C genotypes persists in offering efficient treatment to achieve feasible prospects of eradicating this virus.

Our cheminformatics team designed a dedicated Screening Library of over 1,600 drug-like screening compounds that are potential inhibitors of hepatitis A, B, and C viruses.

The compound selection can be customized based on your requirements, cherry picking is available.

Please, contact us at orders@lifechemicals.com for any additional information and price quotations.

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Compound selection

Screening sets making up this Library were prepared using a 2D fingerprint similarity search to identify close analogs of molecules with reported anti-hepatitis activity. First, a reference database of 12,000 biologically active compounds (IC50, Ki, etc. <= 10 μM, inhibition > 25 %) with confirmed potency in 2,175 HCV assays was compiled based on the ChEMBL Assay and the data available from patents and literature publications. These compounds show activities against the following Hepatitis C virus genotypes and their targets:

  • Hepatitis C virus
  • Hepatitis C virus genotype 1a (isolate 1)
  • Hepatitis C virus genotype 1b (isolate BK)
  • NS3 protease/helicase
  • NS3/NS4A serine protease
  • RNA-directed RNA polymerase
  • NS5B RNA-dependent RNA polymerase
  • Genome polyprotein

The Life Chemicals HTS Compound Collection was then searched for small-molecule screening compounds structurally similar to compounds from the reference database, using MDL public keys and the Tanimoto similarity cut-off of 85 %. This search resulted in a selection of almost 1,400 drug-like screening molecules that are potential hepatitis C virus inhibitors.

In addition, Life Chemicals has prepared a small subset (200 small-molecule compounds) active against Hepatitis A and B viruses using a reference database of 3,100 compounds with confirmed potency in 678 hepatitis assays, according to the ChEMBL database.

Representative screening compounds from the Anti-hepatitis C Screening Libraries

 

References:

  1. Ringelhan M, McKeating JA, Protzer U. Correction to 'Viral hepatitis and liver cancer'. Philos Trans R Soc Lond B Biol Sci. 2018;373(1737):20170339.
  2. Sylvestre D. Hepatitis C for addiction professionals. Addict Sci Clin Pract. 2007;4(1):34-41.
  3. Halliday J, Klenerman P, Barnes E. Vaccination for hepatitis C virus: closing in on an evasive target. Expert Rev Vaccines. 2011;10(5):659-672. doi:10.1586/erv.11.55
  4. Li Z, Chen ZW, Li H, Ren H, Hu P. Prevalence of hepatitis C virus-resistant association substitutions to direct-acting antiviral agents in treatment-naïve hepatitis C genotype 1b-infected patients in western China. Infect Drug Resist. 2017;10:377-392.
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