In Silico Docking Studies of Ag Nanoparticles and Its Derivatives Against NS5B Protein of Hepatitis-C Virus

Nanotechnology refers to the synthesis of nanomaterials (1-100nm) and their applications. Nanoscience can deal with individual atoms and molecules. In recent times, an agreement has started to rise about the informatics foundation expected to accumulate, curate, and share data among every one of the fields in nanotechnology. Nanoinformatics is fulfilling this demand. It is the science about figuring out which data is important to the nanoscale science and after that creating and implementing viable systems for gathering, approving, sharing, analyzing, modeling, and applying that information. Nanoinformatics is essential for efficient production and relative description of nanomaterials. The present study focused on the prediction of interactions of three ligands i.e. silver nanoparticles, tyrosine capped silver nanoparticles, and silver oxide nanoparticles with NS5B protein of HCV. ΑutoDock 4, Discovery Studio, ChemDraw Ultra, OpenBabel, and Chimera software were used. Computational docking helps to evaluate conformations of small ligands attached to macromolecular proteins. NS5B plays a crucial role in HCV replication. It weighs about 66-KDa. It is an RNA-dependent RNA membrane-associated polymerase. The results were obtained from AutoDock 4 and visualized in Discovery Studio and Chimera. Silver nanoparticles showed interactions with LYS81, LYS172, LYS173, TYR176, and ASP177. Tyrosine capped silver nanoparticles formed bonds with SER218, ASP220, GLU357, and LEU362 in the palm region. Silver oxide nanoparticles interacted with LEU260, TYR261, ARG280, and ALA281 in the finger domain. All these three ligands showed promising results to inhibit the NS5B enzyme halting HCV replication.