Rational design of novel diketoacid-containing ferrocene inhibitors of HIV-1 integrase |
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Authors: | da Silva Carlos H T P Del Ponte Gino Neto Alberto F Taft Carlton A |
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Affiliation: | Departamento de Ciências Farmacêuticas, Faculdade de Ciências Farmacêuticas de Ribeir?o Preto, Universidade de S?o Paulo, Av. do Café, s/n, Monte Alegre, 14040-903, Ribeir?o Preto, Brazil. |
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Abstract: | Molecular interaction field, density functional, and docking studies of novel potential ferrocene inhibitors of HIV-1 integrase (IN) are reported. The high docking scores, analysis of the ligand-receptor interactions in the active site as well as the molecular interaction potential calculations at the binding site of the receptor indicate important features for novel HIV-1 IN inhibitors. We also confirm in this work a novel binding trench in HIV-1 integrase, recently reported in a theoretical work by other authors. This observation may be interesting since the lack of detailed structural information about IN-ligand interactions has hampered the design of IN inhibitors. Our proposed ligands are open to experimental synthesis and testing. |
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Keywords: | Docking Density functional Molecular interaction field |
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