Predicting the binding mode of known NCp7 inhibitors to facilitate the design of novel modulators |
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Authors: | Mori Mattia Manetti Fabrizio Botta Maurizio |
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Affiliation: | Dipartimento Farmaco Chimico Tecnologico, University of Siena, Siena, Italy. |
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Abstract: | The HIV-1 nucleocapsid protein (NCp7) is an emerging target for antiretroviral therapy. Five hits have been reported to inhibit the NCp7-viral nucleic acids interaction at micromolar concentrations. We used two computationally refined structures of NCp7 as receptors to propose a reliable binding pose for these compounds, by means of computational methods. Theoretical binding modes are in agreement with available experimental data. Results lay the foundations for a rationale development of more effective NCp7 inhibitors. |
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