Background: Hepatitis C Virus (HCV) is one of the serious health issues affecting one-third of the world’s
population. The high variations of the HCV genome are ascribed to quick replication by NS5B Polymerase and are thus the
most attractive target for developing anti-HCV agents.
Objective: The current study aimed to discover novel phytochemicals that harbor the potential of NS5B polymerase
Method: In this computational study, a molecular docking approach was used to screen phytochemicals with the best
binding and spatial affinity with NS5B at the Palm I region. The top-ranked compounds were then subjected to in-silico
pharmacokinetic and toxicological study.
Results and Conclusion: The virtual screening provided seven ‘hit compounds’ including Betanin, 3,5'-
dihydroxythalifaboramine, Diarctigenin, 6'-desmethylthalifaboramine, Cephalotaxine, 5alpha-O-(3'-dimethylamino-3'-
phenylpropionyl) taxinine M and IsoTetrandrine with minimum binding score compared to the reference drug, Sofosbuvir
(−14.7 kcal/mol). The absorption, distribution, metabolism, excretion, and toxicity (ADMET) and thorough toxicological
analysis revealed a favorable and the safety profile of these compounds. The study would demonstrate the phytochemicals
identified might serve as potential antiviral compounds that can potentially an alternative approach for amelioration of HCV.