Current Computer-Aided Drug Design

Subhash C. Basak
Departments of Chemistry, Biochemistry & Molecular Biology University of Minnesota Duluth
Duluth, MN 55811


Fragment-Based Development of HCV Protease Inhibitors for the Treatment of Hepatitis C

Author(s): Mati Karelson, Dimitar A. Dobchev, Gunnar Karelson, Tarmo Tamm, Kaido Tamm, Andrei Nikonov, Margit Mutso, Andres Merits.


A novel computational technology based on fragmentation of the chemical compounds has been used for the fast and efficient prediction of activities of prospective protease inhibitors of the hepatitis C virus. This study spans over a discovery cycle from the theoretical prediction of new HCV NS3 protease inhibitors to the first cytotoxicity experimental tests of the best candidates. The measured cytotoxicity of the compounds indicated that at least two candidates would be suitable further development of drugs.

Keywords: Fragment QSAR, multilinear regression, hepatitis C, HCV protease inhibitors, viral replication, cytotoxicity, CoMFA, CoMSIA, topological descriptors, SAR

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Article Details

Year: 2012
Page: [55 - 61]
Pages: 7
DOI: 10.2174/157340912799218516