Virtual screening of natural inhibitors to the predicted HBx protein structure of Hepatitis B Virus using molecular docking for identification of potential lead molecules for liver cancer

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Title	Virtual screening of natural inhibitors to the predicted HBx protein structure of Hepatitis B Virus using molecular docking for identification of potential lead molecules for liver cancer
Authors	Rajesh Kumar Pathak^{1, 2}, Mamta Baunthiyal¹*, Gohar Taj² & Anil Kumar²
Affiliation	¹Department of Biotechnology, G. B. Pant Engineering College, Pauri Garhwal-246194, Uttarakhand, India; ²Department of Molecular Biology & Genetic Engineering, College of Basic Sciences & Humanities, G. B. Pant University of Agriculture & Technology, Pantnagar-263145, Uttarakhand, India
Email	mamtabaunthiyal@yahoo.co.in; *Corresponding author
Article Type	Hypothesis
Date	Received June 19, 2014; Accepted June 26, 2014; Published July 22, 2014
Abstract	The HBx protein in Hepatitis B Virus (HBV) is a potential target for anti-liver cancer molecules. Therefore, it is of interest to screen known natural compounds against the HBx protein using molecular docking. However, the structure of HBx is not yet known. Therefore, the predicted structure of HBx using threading in LOMET was used for docking against plant derived natural compounds (curcumin, oleanolic acid, resveratrol, bilobetin, luteoline, ellagic acid, betulinic acid and rutin) by Molegro Virtual Docker. The screening identified rutin with binding energy of -161.65 Kcal/mol. Thus, twenty derivatives of rutin were further designed and screened against HBx. These in silico experiments identified compounds rutin01 (-163.16 Kcal/mol) and rutin08 (- 165.76 Kcal/mol) for further consideration and downstream validation.
Keywords	Hepatitis b virus, HBx, Liver cancer, Natural compounds, Molecular docking.
Citation	Pathak et al. Bioinformation 10(7): 428-435 (2014)
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.