da Silva Carlos H T P, Del Ponte Gino, Neto Alberto F, Taft Carlton A
Departamento de Ciências Farmacêuticas, Faculdade de Ciências Farmacêuticas de Ribeirão Preto, Universidade de São Paulo, Av. do Café, s/n, Monte Alegre, 14040-903, Ribeirão Preto, Brazil.
Bioorg Chem. 2005 Aug;33(4):274-84. doi: 10.1016/j.bioorg.2005.03.001. Epub 2005 Apr 19.
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.
报道了新型潜在的HIV-1整合酶（IN）二茂铁抑制剂的分子相互作用场、密度泛函和对接研究。高对接分数、活性位点中配体-受体相互作用的分析以及受体结合位点处的分子相互作用势计算表明了新型HIV-1 IN抑制剂的重要特征。我们在这项工作中还证实了HIV-1整合酶中一个新的结合沟，这是其他作者最近在一项理论研究中报道的。由于缺乏关于IN-配体相互作用的详细结构信息阻碍了IN抑制剂的设计，这一观察结果可能很有趣。我们提出的配体有待进行实验合成和测试。
