Molecular docking, ADMET analysis, and bioactivity studies of phytochemicals from Phyllanthus niruri as potential inhibitors of hepatitis C virus NSB5 polymerase

Out of the liver complications, hepatitis C has been reported to be treated with antiviral medications which are quite expensive and have severe side effects on health. Therefore, the main target of this work is to search for a safer and effective remedy for hepatitis C from the reservoir of phytochemicals present in Phyllanthus niruri via insilico studies. Reported phytochemicals isolated from Phyllanthus niruri were subjected to molecular docking simulation using PyRx docking tool, PyMol, and Biovia 2019 for visualization against Hepatitis C virus (HCV) NSB5 polymerase. However, the docking scores with all the other necessary analyses like drug-likeness, and ADMET profiling, furnished only three of the screened ligands as very potent potential drug candidates as compared to the standard drug of HCV, mericitabine(-8.1 kcal/mol). Therefore, cyanidine (-8.7 kcal/mol), lupeol(-8.5 kcal/mol), phloretin-2-O-beta glucoside (-8.3 kcal/mol) with excellent drug-likeness, and ADMET properties are hereby recommended for further in vivo animal studies and clinical trials towards the development of new therapeutic agent for Hepatitis C Virus treatment and management.