Discovery of a novel histone deacetylase 8 inhibitor by virtual screening

被引：18

作者：

Zhang, Lei ^{[1
]}

Li, Minyong ^{[1
]}

Feng, Jinhong ^{[1
]}

Fang, Hao ^{[1
]}

Xu, Wenfang ^{[1
]}

机构：

[1] Shandong Univ, Dept Med Chem, Sch Pharm, Jinan 250012, Shandong, Peoples R China

来源：

MEDICINAL CHEMISTRY RESEARCH | 2012年 / 21卷 / 02期

基金：

国家高技术研究发展计划(863计划);

关键词：

Histone deacetylase inhibitors; Virtual screening; Pharmacophore modeling; Docking; INCREMENTAL CONSTRUCTION; HDAC INHIBITORS; ACETYLATION; FAMILY; CANCER; UBIQUITINATION;

D O I：

10.1007/s00044-010-9519-7

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

In order to develop potent histone deacetylase inhibitors, a virtual screening approach was performed to discover novel lead structures. A commercial database containing about 167,000 molecules was in silico filtered by rule of five, zinc-binding groups, pharmacophore models, and binding pattern analysis. At last, three molecules were selected for enzyme inhibition assay, and one compound 02 has IC(50) of 1.6 mu M against histone deacetylase 8 (HDAC8).

引用

页码：152 / 156

页数：5

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