Computer-aided finding of new HIV-1 integrase inhibitors


1. V. N. Orekhovich Institute of Biomedical Chemistry, Russian Academy Medical Sciences
2. A. N. Belozersky Institute of Physical-Chemical Biology, Moscow State University
Type: Experimental/clinical study
PubMed Id: 16104397
Year: 2005 vol: 51  issue:3  pages: 335-340
Abstract: 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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Reference: Akimov D.V., Filimonov D.A., Prikazchikova T.A., Gottikh M.B., Poroikov V.V., Computer-aided finding of new HIV-1 integrase inhibitors, Biomeditsinskaya khimiya, 2005, vol: 51(3), 335-340.