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Identification of Novel HCV RNA-dependent RNA polymerase Inhibitors Using Pharmacophore-Guided Virtual Screening
Article first published online: 19 NOV 2008
DOI: 10.1111/j.1747-0285.2008.00730.x
© 2008 The Authors. Journal compilation © 2008 Blackwell Munksgaard
Additional Information
How to Cite
Kim, J., Kim, K.-s., Kim, D.-E. and Chong, Y. (2008), Identification of Novel HCV RNA-dependent RNA polymerase Inhibitors Using Pharmacophore-Guided Virtual Screening. Chemical Biology & Drug Design, 72: 585–591. doi: 10.1111/j.1747-0285.2008.00730.x
Publication History
- Issue published online: 19 NOV 2008
- Article first published online: 19 NOV 2008
- Received 21 August 2008, revised and accepted for publication 13 October 2008
Keywords:
- 3D-QSAR;
- CoMSIA;
- CScoreTM;
- FlexX-Pharm;
- hepatitis C virus;
- LeadQuest;
- pharmacophore-guided docking;
- UNITY;
- virtual screening
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.