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Identification and Characterization of Novel Small-Molecule Inhibitors against Hepatitis Delta Virus Replication by Using Docking Strategies
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 potentia...
Autores principales: | , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Kowsar
2011
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3234583/ https://www.ncbi.nlm.nih.gov/pubmed/22224078 http://dx.doi.org/10.5812/kowsar.1735143X.737 |
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author | Singh, Sarita Gupta, Sunil Kumar Nischal, Anuradha Khattri, Sanjay Nath, Rajendra Pant, Kamlesh Kumar Seth, Prahlad Kishore |
author_facet | Singh, Sarita Gupta, Sunil Kumar Nischal, Anuradha Khattri, Sanjay Nath, Rajendra Pant, Kamlesh Kumar Seth, Prahlad Kishore |
author_sort | Singh, Sarita |
collection | PubMed |
description | 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. |
format | Online Article Text |
id | pubmed-3234583 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2011 |
publisher | Kowsar |
record_format | MEDLINE/PubMed |
spelling | pubmed-32345832012-01-05 Identification and Characterization of Novel Small-Molecule Inhibitors against Hepatitis Delta Virus Replication by Using Docking Strategies Singh, Sarita Gupta, Sunil Kumar Nischal, Anuradha Khattri, Sanjay Nath, Rajendra Pant, Kamlesh Kumar Seth, Prahlad Kishore Hepat Mon Original Article 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. Kowsar 2011-10-01 2011-10-01 /pmc/articles/PMC3234583/ /pubmed/22224078 http://dx.doi.org/10.5812/kowsar.1735143X.737 Text en Copyright © 2011, Kowsar M.P. Co. http://creativecommons.org/licenses/by/2.5/ This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. |
spellingShingle | Original Article Singh, Sarita Gupta, Sunil Kumar Nischal, Anuradha Khattri, Sanjay Nath, Rajendra Pant, Kamlesh Kumar Seth, Prahlad Kishore Identification and Characterization of Novel Small-Molecule Inhibitors against Hepatitis Delta Virus Replication by Using Docking Strategies |
title | Identification and Characterization of Novel Small-Molecule Inhibitors against Hepatitis Delta Virus Replication by Using Docking Strategies |
title_full | Identification and Characterization of Novel Small-Molecule Inhibitors against Hepatitis Delta Virus Replication by Using Docking Strategies |
title_fullStr | Identification and Characterization of Novel Small-Molecule Inhibitors against Hepatitis Delta Virus Replication by Using Docking Strategies |
title_full_unstemmed | Identification and Characterization of Novel Small-Molecule Inhibitors against Hepatitis Delta Virus Replication by Using Docking Strategies |
title_short | Identification and Characterization of Novel Small-Molecule Inhibitors against Hepatitis Delta Virus Replication by Using Docking Strategies |
title_sort | identification and characterization of novel small-molecule inhibitors against hepatitis delta virus replication by using docking strategies |
topic | Original Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3234583/ https://www.ncbi.nlm.nih.gov/pubmed/22224078 http://dx.doi.org/10.5812/kowsar.1735143X.737 |
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