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Letters in Drug Design & Discovery

Author(s): Elaine F.F. da Cunha, Teodorico C. Ramalho, Carlton A. Taft and Ricardo B. de Alencastro

DOI: 10.2174/157018006775240953

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Computer-Assisted Analysis of the Interactions of Macrocyclic Inhibitors with wild Type and Mutant D168A Hepatitis C Virus NS3 Serine Protease

Page: [17 - 28] Pages: 12

  • * (Excluding Mailing and Handling)

Abstract

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