Computer-aided finding of new HIV-1 integrase inhibitors

   
Akimov D.V.1, Filimonov D.A.1, Prikazchikova T.A.2, Gottikh M.B.2, Poroikov V.V.1

1. V. N. Orekhovich Institute of Biomedical Chemistry, Russian Academy Medical Sciences
2. A. N. Belozersky Institute of Physical-Chemical Biology, Moscow State University
Section: Experimental/Clinical Study
PubMed Id: 16104397
Year: 2005  Volume: 51  Issue: 3  Pages: 335-340
HIV-1 integrase is the third enzyme essential for viral replication. It represents an attractive target for new anti HIV drugs. Diketo acids represent the most prospective class of integrase inhibitors; one of them (S1360) is currently under clinical trials. We prepared the training set containing 90 diketoacid in LOO cross-validation for HIV-1 integrase inhibitors was shown to be 99%. We selected eight new potential HIV-1 integrase inhibitors among about the 700.000 substances from the databases of commercially available chemicals; anti-integrase activity was found experimentally in two selected compounds.
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Keywords: integrase, HIV-1, diketo acid derivatives, QSAR
Citation:

Akimov, D. V., Filimonov, D. A., Prikazchikova, T. A., Gottikh, M. B., Poroikov, V. V. (2005). Computer-aided finding of new HIV-1 integrase inhibitors. Biomeditsinskaya khimiya, 51(3), 335-340.
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