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Identification and Characterization of Novel Small-Molecule Inhibitors against Hepatitis Delta Virus Replication by Using Docking Strategies

Hepatitis Monthly
Kowsar Medical Institute
Publication Date
DOI: 10.5812/kowsar.1735143x.737
  • Original Article
  • Biology
  • Computer Science
  • Design
  • Medicine
  • Pharmacology


Background The small delta antigen protein of hepatitis delta virus (HDV) has been shown to be important for replication of the virus and essential for the viral life cycle. Therefore, it may be an appropriate target for designing biological experiments for drug development to identify the potential inhibitors of hepatitis D. Objectives To identify a novel molecule as possible drug candidate for the treatment of Hepatitis D. Materials and Methods In the present study, a computational approach was used for the identification of novel small-molecule inhibitors against HDV replication using docking studies. An Autodock tool was used for docking and identifying the active binding sites in target proteins. The Lipinski filter and preADMET program were also used for determining the pharmacokinetic properties in order to filter out potential ligand molecules to restrain virus replication. Results Our results suggest that pyridinone (3-[(4,7-dichloro-1,3-benzoxazol-2-yl) methylamino]-5-ethyl-6-methyl-pyridin-2(1H)-one) is a validated potential inhibitor of HDV replication and could be as a novel antiviral drug for the treatment of hepatitis D. Counclusions We have identified a novel antiviral drug by using innovative computational approaches. The results provide a basis to experimentally develop into drug which can be used for the treatment of delta hepatitis.

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