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Identification of Novel HCV RNA‐dependent RNA polymerase Inhibitors Using Pharmacophore‐Guided Virtual Screening
Author(s) -
Kim Jinyoung,
Kim Kisun,
Kim DongEun,
Chong Youhoon
Publication year - 2008
Publication title -
chemical biology and drug design
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.59
H-Index - 77
eISSN - 1747-0285
pISSN - 1747-0277
DOI - 10.1111/j.1747-0285.2008.00730.x
Subject(s) - pharmacophore , virtual screening , computational biology , identification (biology) , rna polymerase , rna dependent rna polymerase , polymerase , rna , chemistry , virology , biology , biochemistry , enzyme , gene , botany
We performed pharmacophore‐guided virtual screening experiments using FlexX‐Pharm to identify novel inhibitors of hepatitis C virus RNA‐dependent RNA polymerase. Pharmacophore model generated from our previous analysis of the binding modes as well as structure‐based three‐dimensional quantitative structure–activity relationship studies of aryl diketoacid analogues was used. In pharmacophore‐guided virtual screening study, among 37 447 compounds in LeadQuest chemical library, 40 compounds were selected as novel candidates of hepatitis C virus RNA‐dependent RNA polymerase inhibitors, and their biological activities were evaluated. Especially, T29 was chosen for further development.