Centro de Pesquisas em Biologia Molecular e Funcional, Instituto de Pesquisas Biomédicas, Pontifícia Universidade Católica do Rio Grande do Sul (PUCRS), Avenida Ipiranga 6681/92-A, 90619-900 Porto Alegre, RS, Brazil.
Bioorg Med Chem. 2010 Jul 1;18(13):4769-74. doi: 10.1016/j.bmc.2010.05.009. Epub 2010 May 10.
This work describes for the first time the structure of purine nucleoside phosphorylase from Mycobacterium tuberculosis (MtPNP) in complex with sulfate and its natural substrate, 2'-deoxyguanosine, and its application to virtual screening. We report docking studies of a set of molecules against this structure. Application of polynomial empirical scoring function was able to rank docking solutions with good predicting power which opens the possibility to apply this new criterion to analyze docking solutions and screen small-molecule databases for new chemical entities to inhibit MtPNP.
本文首次描述了结核分枝杆菌（Mycobacterium tuberculosis，MtPNP）中嘌呤核苷磷酸化酶与硫酸盐及其天然底物 2'-脱氧鸟苷的复合物结构，并将其应用于虚拟筛选。我们报告了针对该结构的一组分子的对接研究。多项式经验评分函数的应用能够对对接结果进行良好的预测性排序，这为应用这一新标准来分析对接结果和筛选小分子数据库以寻找抑制 MtPNP 的新化学实体提供了可能性。
