Virtual Screening in Hepatitis B Virus Drug Discovery: Current Stateof- the-Art and Future Perspectives

Mohcine Elmessaoudi-Idrissi (1, 2) , Arnaud Blondel (3) , Anass Kettani (1) , Marc P Windisch (4) , Soumaya Benjelloun (2) , Sayeh Ezzikouri (2)

1 UH2MC - Université Hassan II [Casablanca]
2 LHV - Laboratoire des Hépatites Virales [Casablanca, Maroc]
3 Bioinformatique structurale - Structural Bioinformatics
4 Hepatitis Research Laboratory [Corée du Sud]

Hepatitis B Virus (HBV) is a major global health burden. Interferon alpha and nucleos(t)ide analogues are currently the standard-of-care for chronic HBV infection. However, these antiviral agents have limited efficacy and do not result in a sustained virological response in the majority of infected patients. Virtual Screening (VS) strategies have now a strong impact on drug discovery, the strength of this research field has been corroborated by recent contributions in the development of novel drug candidates which are in clinical trials or which are already available in the clinics. In this context, different VS strategies have been applied to HBV in order to discover novel inhibitors. In this review, we summarize the VS efforts to identify and design novel HBV interventions. We believe that the combination of in silico and in vitro tools can lead to faster validation of novel drug targets which could accelerate the HBV drug discovery and development efforts.

Keywords: Ligand-based virtual screening; Hepatitis B Virus; quantitative structure-activity rela- tionships; docking; structure-based virtual screening; workflow; inhibitors

Domains: Computer Science [cs]; Bioinformatics [q-bio.QM]; Life Sciences [q-bio]; Biochemistry, Molecular Biology; Structural Biology [q-bio.BM]; Chemical Sciences; Medicinal Chemistry

Mohcine Elmessaoudi-Idrissi, Arnaud Blondel, Anass Kettani, Marc P Windisch, Soumaya Benjelloun, et al.. Virtual Screening in Hepatitis B Virus Drug Discovery: Current Stateof- the-Art and Future Perspectives. Current Medicinal Chemistry, 2018, 25 (23), pp.2709-2721. ⟨10.2174/0929867325666180221141451⟩. ⟨pasteur-02528562⟩