Molecular Modeling Based Approach to Potent P2−P4 Macrocyclic Inhibitors of Hepatitis C NS3/4A Protease
Nigel J. Liverton(United States Military Academy), M. Katharine Holloway(United States Military Academy), John A. McCauley(United States Military Academy), Michael T. Rudd(United States Military Academy), John W. Butcher(United States Military Academy), Steven S. Carroll(United States Military Academy), Jillian DiMuzio(United States Military Academy), Christine Fandozzi(United States Military Academy), Kevin F. Gilbert(United States Military Academy), Shi‐Shan Mao(United States Military Academy), Charles McIntyre(United States Military Academy), Kevin T. Nguyen(United States Military Academy), Joseph J. Romano(United States Military Academy), Mark W. Stahlhut(United States Military Academy), Bang-Lin Wan(United States Military Academy), David B. Olsen(United States Military Academy), Joseph P. Vacca(United States Military Academy)
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Abstract
Molecular modeling of inhibitor bound full length HCV NS3/4A protease structures proved to be a valuable tool in the design of a new series of potent NS3 protease inhibitors. Optimization of initial compounds provided 25a. The in vitro activity and selectivity as well as the rat pharmacokinetic profile of 25a compare favorably with the data for other NS3/4A protease inhibitors currently in clinical development for the treatment of HCV.
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