1276041-03-2Relevant academic research and scientific papers
Molecular dynamics simulations and structure-based rational design lead to allosteric HCV NS5B polymerase thumb pocket 2 inhibitor with picomolar cellular replicon potency
Hucke, Oliver,Coulombe, René,Bonneau, Pierre,Bertrand-Laperle, Mégan,Brochu, Christian,Gillard, James,Joly, Marc-André,Landry, Serge,Lepage, Olivier,Llinàs-Brunet, Montse,Pesant, Marc,Poirier, Martin,Poirier, Maude,McKercher, Ginette,Marquis, Martin,Kukolj, George,Beaulieu, Pierre L.,Stammers, Timothy A.
, p. 1932 - 1943 (2014/04/03)
The design and preliminary SAR of a new series of 1H-quinazolin-4-one (QAZ) allosteric HCV NS5B thumb pocket 2 (TP-2) inhibitors was recently reported. To support optimization efforts, a molecular dynamics (MD) based modeling workflow was implemented, pro
