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

authors:

avatar Sarita Singh 1 , * , avatar Sunil Kumar Gupta 2 , avatar Anuradha Nischal 2 , avatar Sanjay Khattri 2 , avatar Rajendra Nath 2 , avatar Kamlesh Kumar Pant 2 , avatar Prahlad Kishore Seth 3

1) Bioinformatics Center, Biotech Park. 2) Department of Pharmacology and Therapeutics, Chhatrapati Shahuji Maharaj Medical University, saritasingh.bi@gmail.com, India
1) Bioinformatics Center, Biotech Park. 2) Department of Pharmacology and Therapeutics, Chhatrapati Shahuji Maharaj Medical University, India
Bioinformatics Center, Biotech Park, India
Hepatitis Monthly: Vol.11, issue 10; 803-809
article type: Research Article
received: January 7, 2011
accepted: July 22, 2011
DOI: https://doi.org/10.5812/kowsar.1735143X.737

how to cite: Singh S, Kumar Gupta S, Nischal A, Khattri S, Nath R, et al. Identification and Characterization of Novel Small-Molecule Inhibitors against Hepatitis Delta Virus Replication by Using Docking Strategies. Hepat Mon. 2011;11(10): 803-809. https://doi.org/10.5812/kowsar.1735143X.737.

Abstract

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.

  • Implication for health policy/practice/research/medical education:
    The study would provide guidelines to researchers and pharmaceutical industries to develop a new drug against Hepatitis D.
  • Please cite this paper as:
    Singh S, Gupta SK, Nischal A, Khattri S, Nath R, Pant KK, et al. Identification and Characterization of Novel Small-Molecule Inhibitors against Hepatitis Delta Virus Replication by Using Docking Strategies. Hepat Mon. 2011;11(10):803-9.

© 2011 Kowsar M.P.Co. All rights reserved.

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