Identification of Novel HCV RNA-dependent RNA polymerase Inhibitors Using Pharmacophore-Guided Virtual Screening

被引：13

作者：

Kim, Jinyoung ^{[1
]}

Kim, Ki-sun ^{[1
]}

Kim, Dong-Eun ^{[1
]}

Chong, Youhoon ^{[1
]}

机构：

[1] Konkuk Univ, Dept Biosci & Biotechnol, Seoul 143701, South Korea

来源：

CHEMICAL BIOLOGY & DRUG DESIGN | 2008年 / 72卷 / 06期

关键词：

3D-QSAR; CoMSIA; CScore(TM); FlexX-Pharm; hepatitis C virus; LeadQuest; pharmacophore-guided docking; UNITY; virtual screening;

D O I：

10.1111/j.1747-0285.2008.00730.x

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

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.

引用

页码：585 / 591

页数：7