Hepatitis C virus (HCV) is the causative agent of acute and chronic hepatitis and can lead to liver cirrhosis. High variability in the HCV genome renders vaccine formulation strenuous. Modern pharmaceuticals rely heavily on plant-based compounds for drug production. This study focuses on in-silico screening of phytochemicals derived from an herbal plant, Nardostachys jatamansi, for the treatment of HCV by inhibiting its E2 receptor, which binds to the hepatocytes, enabling viral entry into the liver. Computer-aided drug design utilizes various tools such as molecular docking tools, including AutoDock Vina, Avogadro, PyMol, Discovery Studio Visualizer, LigPlot+, and online tools like SwissADME (Absorption, Delivery, Metabolism and Excretion) for analysis of pharmacokinetics and pharmacodynamics of phytochemicals. Toxicity studies were carried out using pkCSM. 25 bioactive phytochemicals of N. jatamansi were analysed. The analysis was validated by comparing the data of the phytochemicals with an established antiviral drug, ribavirin. This is a novel approach to docking studies, exploring the possibility of medicinal plants as anti-hepatic drugs. Of the 25 compounds, nardosatachysin and α-gurjunene are the standout performers and are considered potent inhibitors of the HCV E2 receptor. The two compounds are recommended for further in vivo and in vitro trials to assess their efficacy in treating HCV infection.
Key words: Hepatitis C virus, E2 receptor, Nardostachys jatamansi, molecular docking, toxicity
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