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

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

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Letters in Drug Design & Discovery

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

Volume: 3 Issue: 1

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

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Keywords: Hepatitis C virus NS3 protease, BILN 2061, CoMFA, FlexX

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.

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da Cunha F.F. Elaine, Ramalho C. Teodorico, Taft A. Carlton and de Alencastro B. Ricardo, Computer-Assisted Analysis of the Interactions of Macrocyclic Inhibitors with wild Type and Mutant D168A Hepatitis C Virus NS3 Serine Protease, Letters in Drug Design & Discovery 2006; 3 (1) . https://dx.doi.org/10.2174/157018006775240953