Dipartimento Farmaco Chimico Tecnologico, University of Siena, Siena, Italy.
J Chem Inf Model. 2011 Feb 28;51(2):446-54. doi: 10.1021/ci100393m. Epub 2010 Dec 20.
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.
HIV-1 核衣壳蛋白 (NCp7) 是一种新兴的抗逆转录病毒治疗靶点。有五项研究报道称，这些化合物以微摩尔浓度抑制 NCp7-病毒核酸相互作用。我们使用了两个经过计算改进的 NCp7 结构作为受体，通过计算方法提出了这些化合物的可靠结合构象。理论结合模式与现有实验数据一致。研究结果为开发更有效的 NCp7 抑制剂奠定了基础。
