Title

Molecular docking studies of phytochemicals from Phyllanthus niruri against Hepatitis B DNA Polymerase

Authors

Affiliation

¹Bioinformatics Centre (DIC), Kerala Agricultural University, India; ²Bioinformatics Centre (DIC), Kerala Agricultural University, India; ³Bioinformatics Centre (DIC), Kerala Agricultural University, KAU P.O, Vellanikkara, Kerala, India -680656;

Email

bic@kau.in; *Corresponding author

Article Type

Hypothesis

Date

Received July 09, 2015; Accepted July 26, 2015; Published September 30, 2015

Hepatitis B virus (HBV) infection is the leading cause for liver disorders and can lead to hepatocellular carcinoma, cirrhosis and liver damage which in turn can cause death of patients. HBV DNA Polymerase is essential for HBV replication in the host and hence is used as one of the most potent pharmacological target for the inhibition of HBV. Chronic hepatitis B is currently treated with nucleotide analogues that suppress viral reverse transcriptase activity and most of them are reported to have viral resistance. Therefore, it is of interest to model HBV DNA polymerase to dock known phytochemicals. The present study focuses on homology modeling and molecular docking analysis of phytocompounds from the traditional antidote Phyllanthus niruri and other nucleoside analogues against HBV DNA Polymerase using the software Discovery studio 4.0. 3D structure of HBV DNA Polymerase was predicted based on previously reported alignment. Docking studies revealed that a few phytochemicals from Phyllanthus niruri had good interactions with HBV DNA Polymerase. These compounds had acceptable binding properties for further in vitro validation. Thus the study puts forth experimental validation for traditional antidote and these phytocompounds could be further promotedas potential lead molecule.

Citation

Mohan et al. Bioinformation 11(9): 426-431 (2015)

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.