期刊
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
卷 45, 期 10, 页码 4409-4417出版社
ELSEVIER FRANCE-EDITIONS SCIENTIFIQUES MEDICALES ELSEVIER
DOI: 10.1016/j.ejmech.2010.06.024
关键词
Pharmacophore; Histone deacetyalse 8; Cancer; Drug design; Virtual screening
资金
- Ministry of Education. Science and Technology (MEST) [2009-0073267, 20090081539, 20090091489]
Over expression of histone deacetylases (HDACs) leads to the suppression of various gene expressions including cancer suppressor gene. Thus, novel inhibitors of these enzymes can be a valid method to treat cancers. To facilitate the discovery of novel HDAC8 inhibitors. pharmacophore models were generated using ligand and receptor based approaches and validated with a database of active and inactive compounds. These validated pharmacophores have effectively been used in search of three databases and final hits were subjected to molecular docking using GOLD 41 program Hit compounds that scored high GOLD fitness scores and showed Interactions with catalytically important residues and metal ions were considered. Finally, three compounds have been reported as novel virtual leads to design potent HDAC8 inhibitors. (C) 2010 Elsevier Masson SAS. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据