Abstract
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 promoted as potential lead molecule.
Highlights
Hepatitis B virus (HBV) causes chronic hepatitis infection to over 350 million people worldwide and it is estimated that over 2 billion people have been exposed to HBV worldwide [1, 2]
Chronic hepatitis B is treated with interferon-α-2a, interferon-α-2b, lamivudine and nucleotide analogue such as adefovir dipivoxil which all aim in suppressing viral replication thereby hindering the progression of disease [7, 8]
; it is of interest to relate molecular properties to its medicinal properties using molecular docking of the plant‟s phytochemicals with HBV DNA polymerase
Summary
Hepatitis B virus (HBV) causes chronic hepatitis infection to over 350 million people worldwide and it is estimated that over 2 billion people have been exposed to HBV worldwide [1, 2]. Chronic hepatitis B is treated with interferon-α-2a, interferon-α-2b, lamivudine and nucleotide analogue such as adefovir dipivoxil which all aim in suppressing viral replication thereby hindering the progression of disease [7, 8]. Nucleoside or nucleotide analogues induce the suppression of viral replication during the course of treatment but have limited long term efficacy [9]. Prolonged use of these drugs may lead to liver failure, acute infections and are associated with a high rate of resistance to the drug [10]
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