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  • Title: Molecular modeling based approach to potent P2-P4 macrocyclic inhibitors of hepatitis C NS3/4A protease.
    Author: Liverton NJ, Holloway MK, McCauley JA, Rudd MT, Butcher JW, Carroll SS, DiMuzio J, Fandozzi C, Gilbert KF, Mao SS, McIntyre CJ, Nguyen KT, Romano JJ, Stahlhut M, Wan BL, Olsen DB, Vacca JP.
    Journal: J Am Chem Soc; 2008 Apr 09; 130(14):4607-9. PubMed ID: 18338894.
    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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