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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 Pathak1, 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.