Background: Hepatitis B virus claims approximately 780000 human lives each year. Inadequate
effectiveness and drug resistance has led to the search for more potent antivirals with minimal
risk of resistance. Plant extract from Phyllanthus genus have long been used in traditional medicine
as effective antiviral and hepatoprotective agents.
Objective: The present study aims to find the active principle of Phyllanthus and their mode of action
against Hepatitis B Virus Reverse Transcriptase (HBV RT), a potential drug target of HBV infection.
Methods: The 3D structure of HBV RT was modeled and its stability was assessed with a 50ns molecular
dynamics simulation. Ninety-three phytochemicals were screened from Phyllanthus and used
for docking study taking lamivudine as control drug.
Results: Comparison of binding energy suggests that, lupeol acetate, a triterpene of P. niruri, P. reticulatus
and P. urinaria showed highest binding energy for both native and M204V mutated HBV
RT (-7.95 kcal/mol & -6.16 kcal/mol respectively) than the control drug lamivudine (-4.57 kcal/mol
& -3.50 kcal/mol respectively). Subsequently, lupeol acetate was screened for in silico ADME/Tox
property and result indicates good bioavailability without toxicity and can be treated as a candidate
Conclusion: Further clinical testing may lead to the discovery of a novel HBV RT inhibitor.