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|Title:||Predicting the Binding Mode of Known NCp7 Inhibitors To Facilitate the Design of Novel Modulators.||Authors:||Mori, Mattia
|Issue Date:||2011||Project:||None||Journal:||JOURNAL OF CHEMICAL INFORMATION AND MODELING||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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