期刊
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
卷 19, 期 16, 页码 4839-4842出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.bmcl.2009.06.040
关键词
Hsp90 inhibitors; Anti-cancer drug; Virtual screening; Pyrimidine-2,4,6-trione; 4H-1,2,4-triazole-3-thiol
资金
- Korea Research Foundation [2005-005-J16002]
- Korea Science & Engineering Foundation [R01-2006-000-10255-0]
- Korean Federation of Science and Technology Socities Grant (MOEHRD, Basic Research Promotion Fund)
- National Research Foundation of Korea [R01-2006-000-10255-0, 2005-005-J16002] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
Structure-based virtual screening identified pyrimidine-2,4,6-trione and 4H-1,2,4-triazole-3-thiol as novel scaffolds of Hsp90 ATPase inhibitors. Their binding modes in the ATP-binding pocket of Hsp90 were analyzed using AutoDoc program combined with molecular dynamics (MD) simulations. (C) 2009 Elsevier Ltd. All rights reserved.
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