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Design, Molecular Modeling, Synthesis, and Anti-HIV-1 Activity of New Indolyl Aryl Sulfones. Novel Derivatives of the Indole-2-carboxamide

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journal contribution
posted on 01.06.2006, 00:00 by Rino Ragno, Antonio Coluccia, Giuseppe La Regina, Gabriella De Martino, Francesco Piscitelli, Antonio Lavecchia, Ettore Novellino, Alberto Bergamini, Chiara Ciaprini, Anna Sinistro, Giovanni Maga, Emanuele Crespan, Marino Artico, Romano Silvestri
Molecular modeling studies and an updated highly predictive 3-D QSAR model led to the discovery of exceptionally potent indolyl aryl sulfones (IASs) characterized by the presence of either a pyrrolidyn-2-one nucleus at the indole-2-carboxamide or some substituents at the indole-2-carbohydrazide. Compounds 7 and 9 were found active in the sub-nanomolar range of concentration in both MT-4 and C8166 cell-based anti-HIV assays. These compounds, and in particular compound 9, also showed excellent inhibitory activity against both HIV-112 and HIV-AB1 primary isolates in lymphocytes and against HIV WT in macrophages.