Objective: To identify phytochemicals as NS5B inhibitors against NS5B polymerase in in silico model. The NS5B polymerase is a hepatitis C virus protein involved in the Hepatitis C virus replication. Hepatitis C virus (HCV) is a major causative agent of hepatitis and liver dysfunction.
Material and Methods: Molecular docking method is used to identify binding efficiency between the NS5B (PDB ID: 3UPI) and the virtually designed ligands (phytochemicals) i.e. Gallic acid, Catechin, Resveratrol, Apigenin and Silibinin using Autodock tool 4.2. Molinspiration tool is also used to determine the drug likeness properties of ligands. The docking result was compared to the reference ligand, Dasabuvir.
Results: The molecular docking study revealed that all phytochemicals were formed complex with the HCV NS5B polymerase via hydrogen bond interaction. The phytochemicals showed good binding efficacy with docking score: gallic acid (-5.47 kcal/mol), catechin (-7.31 kcal/mol), resveratrol (-8.14 kcal/mol), apigenin (-8.75 kcal/mol) and silibinin (-10.75 kcal/mol) compared to the Dasabuvir (-11.43 kcal/mol).
Conclusion: The docking results indicated that good docking scores were achieved with druglikeness characteristics of phytochemicals against hepatitis C virus NS5B polymerase which might be due to their interactions with the binding pocket of NS5B.
Key words: HCV NS5B polymerase, Phytochemicals, Molecular Docking, Inhibitors and Binding energy
Key words: HCV NS5B polymerase, 3UPI, Phytochemicals, Molecular Docking, Inhibitors and Binding energy
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