Computer-Assisted Analysis of the Interactions of Macrocyclic Inhibitors with wild Type and Mutant D168A Hepatitis C Virus NS3 Serine Protease
Elaine F.F. da Cunha,
Teodorico C. Ramalho,
Carlton A. Taft,
Ricardo B. de Alencastro.
The high frequency of treatment failures suggests the need for more specific, less toxic and more active antiviral therapies for the Hepatitis C virus (HCV). HCV NS3 is currently regarded as a prime target for anti-viral drugs, thus, molecular modeling studies were used to try to understand the interaction of BILN 2061 macrocyclic analogs with the wild-type and the D168A mutant NS3 serine protease, with the aim of rendering them better therapeutic agents of the Hepatitis C virus infection.
Keywords: Hepatitis C virus NS3 protease, BILN 2061, CoMFA, FlexX
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