BACK TO CONTENTS   |    PDF   |    PREVIOUS   |    NEXT

Title

A comprehensive molecular interaction map for Hepatitis B virus and drug designing of a novel inhibitor for Hepatitis B X protein

 

Authors

Singh Jitendra1, Ashina Nanda2*, Satveer Kaur2, Maneet Singh1

 

Affiliation

1Department of Bioinformatics, ADI Biosolution, Mohali, Punjab, India-160059; 2Department of Bioinformatics, Hans Raj Mahila Mahavidyalaya, Jalandhar, Punjab, India

 

Email

nandasashina@yahoo.in; *Corresponding author

 

Article Type

Hypothesis

 

Date

Received August 02, 2011; Accepted August 03, 2011; Published August 20, 2011

 

Abstract

Hepatitis B virus (HBV) infection is a leading source of liver diseases such as hepatitis, cirrhosis and hepatocellular carcinoma. In this study, we use computation methods in order to improve our understanding of the complex interactions that occur between molecules related to Hepatitis B virus (HBV). Due to the complexity of the disease and the numerous molecular players involved, we devised a method to construct a systemic network of interactions of the processes ongoing in patients affected by HBV. The network is based on high-throughput data, refined semi-automatically with carefully curated literature-based information. We find that some nodes in the network that prove to be topologically important, in particular HBx is also known to be important target protein used for the treatment of HBV. Therefore, HBx protein is the preferential choice for inhibition to stop the proteolytic processing. Hence, the 3D structure of HBx protein was downloaded from PDB. Ligands for the active site were designed using LIGBUILDER. The HBx proteinís active site was explored to find out the critical interactions pattern for inhibitor binding using molecular docking methodology using AUTODOCK Vina. It should be noted that these predicted data should be validated using suitable assays for further consideration.

 

Keywords

Hepatitis B virus, HBx protein, PathVisio, Molecular-interaction map, Virtual screening, Docking, Inhibitor.

 

Citation

Jitendra et al. Bioinformation 7(1): 9-14 (2011)
 

Edited by

P Kangueane

 

ISSN

0973-2063

 

Publisher

Biomedical Informatics

 

License

This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.