Structure-based design of a novel thiazolone scaffold as HCV NS5B polymerase allosteric inhibitors

Abstract

A structure-based approach was performed to design a novel thiazolone scaffold as HCV NS5B inhibitors. A focused library was designed and docked by GOLD. One of the top-scored molecules was synthesized and shown to have similar potency to the initial hit. The X-ray complex structure was determined and validated our design rationale.