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

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.

The use of Phyllanthus niruri L. as an immunomodulator for the treatment of infectious diseases in clinical settings

“…Besides, a study by Liu et al [27,28] and Mohan et al [29] also quantitatively determined the antiviral activity of these herbs in welldefined in vitro systems.…”

“…It is likely that the herb exerts such favourable effect through both immunomodulatory and direct antiviral activity, which is yet to be proven in a further larger study. The direct antiviral activity of P. niruri might occur through the inhibition of polymerase DNA enzyme activity during the growth phase of hepatitis B virus [27][28][29]. On the other hand, P. niruri also exerts its immunomodulatory activity against the HBV infection through several ways.…”

Succinate production positively correlates with the affinity of the global transcription factor Cra for its effector FBP in Escherichia coli

“…The general docking protocol was performed as previously described [25]. Possible binding models between Cra and FBP were examined using the CDOCKER protocol of DS 4.0.…”

ADMET and pharmaceutical activity analysis of caffeic acid diversities by in silico tools

“…There can be found many studies about analyzing ADMET and bioactivity of herbal compounds by bioinformatic tools. Mekha Mohan et al (2015) has analyzed ADMET and pharmaceutical activity of phytochemicals which can be extracted from Phyllanthus niruri [18]. Also, six alkaloids including oliveroline, coptisine, aristolactam, and piperine, have been evaluated for ADMET and biological activity factors by in silico tools [19], as well as velutin, galugin, chrysin, and zileuton [20].…”