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- W1971317503 abstract "The Hepatitis C Virus (HCV) affects more than 100 million people around the world. About a quarter of infected individuals will eventually contract chronic liver ailments and may suffer severe complications such as liver failure. There is no known cure for this disease and few effective treatments exist. The HCV RNA-dependent RNA polymerase (RdRp) is currently a target for small molecule therapeutics due to its importance in replicating the viral genome. Several allosteric inhibitors of RdRp have been identified which bind to the enzyme outside of the active site at which nucleotides are incorporated into newly synthesized RNA. While their mechanism is as yet unknown, these inhibitors have been suggested to act by preventing a conformational change in RdRp which is necessary to initiate RNA replication. We hypothesize that one can understand the nature of allosteric inhibition by using molecular simulations to study the dynamics of the enzyme, both in a free state and bound to different inhibitors. We seek to delineate the link between ligand binding and functionally important conformational fluctuations of RdRp by observing the structural coupling which results from the internal motions of the enzyme. In addition to answering fundamental questions regarding the mechanism by which allosteric effects can occur, these studies may provide information which can aid in the development of novel and more effective RdRp inhibitors." @default.
- W1971317503 created "2016-06-24" @default.
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- W1971317503 date "2011-02-01" @default.
- W1971317503 modified "2023-10-18" @default.
- W1971317503 title "Using Molecular Simulations to Understand Allosteric Inhibition of the Hepatitis C Virus RNA Polymerase" @default.
- W1971317503 doi "https://doi.org/10.1016/j.bpj.2010.12.1156" @default.
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