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

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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 protein’s 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.