کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1365865 | 981575 | 2007 | 5 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: Virtual screening application of a model of full-length HIV-1 integrase complexed with viral DNA Virtual screening application of a model of full-length HIV-1 integrase complexed with viral DNA](/preview/png/1365865.png)
To address the absence of experimental data on the full-length structure of HIV-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 μM level inhibitors of the strand transfer reaction catalyzed by wild-type HIV-1 integrase.
Virtual screening was performed on a model of full-length HIV-1 integrase complexed with viral DNA. Docking into the active site of this model yielded several μM level, structurally novel inhibitors of the strand transfer reaction catalyzed by wild-type HIV-1 integrase.Figure optionsDownload as PowerPoint slide
Journal: Bioorganic & Medicinal Chemistry Letters - Volume 17, Issue 19, 1 October 2007, Pages 5361–5365