According to WHO: 130 150 million people globally infected with HCV - PowerPoint PPT Presentation

RATIONAL DRUG DISCOVERY OF RATIONAL DRUG DISCOVERY OF POTENTIAL HCV HELICASE POTENTIAL HCV HELICASE POTENTIAL HCV HELICASE POTENTIAL HCV HELICASE INHIBITORS INHIBITORS by CH Heh According to WHO: • 130 ‐ 150 million people globally infected with HCV chronically • High therapeutic cost for current HCV High therapeutic cost for current HCV Direct ‐ Acting Antiviral • No vaccine available 1 CDC, 2015

HCV Helicase as Drug Target HCV Helicase as Drug Target • Important in the viral • Important in the viral replication cycle. • Highly conserved in all genotypes: pan ‐ genotypic HCV antiviral development • No marketed drug Tryptophan ‐ 501 targeting helicase targeting helicase available 2

Overview Overview Building homology model of HCV Helicase Building homology model of HCV Helicase Docking of standard ligands with multiple seeding followed by in situ Docking of standard ligands with multiple seeding followed by in situ minimization minimization i i i i i i ti ti Virtual screening of 13,420 benzopyran ‐ like small compounds from ZINC Database Virtual screening of 13,420 benzopyran ‐ like small compounds from ZINC Database towards homology model towards homology model Identify top ranked small compounds as potential helicase inhibitors Identify top ranked small compounds as potential helicase inhibitors