Journal
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
Volume 17, Issue 19, Pages 5361-5365Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.bmcl.2007.08.011
Keywords
HIV-1 integrase strand transfer inhibitors; computer-aided drug design; virtual screening; drug discovery
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Funding
- Intramural NIH HHS Funding Source: Medline
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To address the absence of experimental data on the full-length structure of HTV-1 integrase and the way it binds to viral and human DNA, we had previously [Karki, R. G.; Tang, Y.; Burke, T. R., Jr.; Nicklaus, M. C. J. Comput. Aided Mol. Des. 2004, 18, 739] constructed models of full-length HIV-1 integrase complexed with models of viral and human DNA. Here we describe the discovery of novel HIV-1 integrase strand transfer inhibitors based on one of these models. Virtual screening methods including docking and filtering by predicted ADME/Tox properties yielded several mu M level inhibitors of the strand transfer reaction catalyzed by wild-type HIV-1 integrase. (C) 2007 Published by Elsevier Ltd.
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