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Molecular modeling based approach to potent P2-P4 macrocyclic inhibitors of hepatitis C NS3/4A protease |
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| Authors: | Liverton Nigel J Holloway M Katharine McCauley John A Rudd Michael T Butcher John W Carroll Steven S DiMuzio Jillian Fandozzi Christine Gilbert Kevin F Mao Shi-Shan McIntyre Charles J Nguyen Kevin T Romano Joseph J Stahlhut Mark Wan Bang-Lin Olsen David B Vacca Joseph P |
| Affiliation: | Department of Medicinal Chemistry, Merck Research Laboratories, West Point, Pennsylvania 19486, USA. nigel_liverton@merck.com |
| 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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