The hepatitis virus (HCV) infects an estimated 3% of the global population and causes acute infection of the hepatocytes when not suppressed by the body. After HCV infection, a single polyprotein containing six nonstructural (NS) protein units is generated. These NS units are involved in viral replication and thought to be the sites where HCV inhibition occurs. The Streptomyces metabolite, UK-1 and a series of analogs were also found to be HCV viral replication inhibitors. In order to understand possible viral replication inhibition mechanisms, knowledge of the structure and binding of the inhibitors is required first. To that end, complexation between Mg2+ and Zn2+ with the inhibitors was investigated using density functional theory. Gas-phase formation energies and structural details for various complexes are reported.

Structure and bonding of metal complexes containing possible hepatitis C inhibitors

249th National Meeting (2015)

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