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- W1969442092 abstract "The Hepatitis C Virus (HCV) infects roughly 170 million individuals worldwide. Currently, there is no cure and available treatments have limited efficacy and sever side-effects. Therefore, new HCV treatments are in high demand. The RNA polymerase (gene product NS5B) from HCV is a validated drug target because of its importance for viral replication. Currently, there are five known allosteric binding sites to which diverse inhibitors can bind. However, the molecular mechanisms that underlie allosteric inhibition are unclear from the available structural and biochemical data. Previously, we employed molecular dynamics (MD) simulations and other computational analyses to characterize the dynamics of free and ligand-bound NS5B to better understand how allosteric inhibitors prevent polymerase function. This information was used to predict which amino acids might be necessary for functional dynamics and/or mediating allosteric inhibition. Mutating residues necessary for functional dynamics should yield a non-functional protein, while mutating residues necessary for allosteric inhibition should yield a functional enzyme even in the presence of inhibitor. Here, we report the results of simulations performed on mutant enzymes to test our predictions. Results from this study will provide a better understanding of the molecular mechanisms of allosteric regulation of NS5B and related polymerases. In addition, this knowledge may facilitate the development of novel inhibitors for NS5B, thus leading to more effective treatments for HCV." @default.
- W1969442092 created "2016-06-24" @default.
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- W1969442092 date "2014-01-01" @default.
- W1969442092 modified "2023-09-26" @default.
- W1969442092 title "Understanding the Molecular Mechanisms by which Allosteric Ligands Inhibit the RNA Polymerase from the Hepatitis C Virus" @default.
- W1969442092 doi "https://doi.org/10.1016/j.bpj.2013.11.287" @default.
- W1969442092 hasPublicationYear "2014" @default.
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