Binding modes of two novel dinucleotide inhibitors of HIV-1 integrase |
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Authors: | Guenther Sven Nair Vasu |
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Affiliation: | Department of Chemistry, The University of Iowa, Iowa City, IA 52242, USA. |
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Abstract: | Insights into the binding modes on HIV-1 integrase of our novel dinucleotide inhibitors (pisodApdC and pdCpisodU) have been obtained using molecular docking experiments. In contrast to their base-stacked unbound state, these dinucleotides in their integrase-bound state prefer unstacked conformations for a more extensive interaction with the active site. The calculated free energies of binding are in concert with the experimentally acquired anti-HIV-1 integrase data. |
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