NQO1新型抑制剂的计算机虚拟鉴定及生化特性研究
In silico identification and biochemical characterization of novel inhibitors of NQO1.
作者信息
Nolan Karen A, Timson David J, Stratford Ian J, Bryce Richard A
机构信息
School of Pharmacy and Pharmaceutical Sciences, University of Manchester, Oxford Road Manchester M13 9PL, UK.
出版信息
Bioorg Med Chem Lett. 2006 Dec 15;16(24):6246-54. doi: 10.1016/j.bmcl.2006.09.015. Epub 2006 Sep 29.
From in silico docking and COMPARE analysis, novel inhibitors of human NAD(P)H quinone oxidoreductase (NQO1) have been identified from the NCI compound database, the most potent of which has an observed IC(50) of 0.7muM. The inhibitors exhibit a diverse range of scaffolds. The ability of docking calculations to predict experimentally determined binding affinities for NQO1 is discussed, considering the influence of target flexibility and scoring function.
通过计算机对接和COMPARE分析，已从美国国立癌症研究所（NCI）化合物数据库中鉴定出新型人类烟酰胺腺嘌呤二核苷酸磷酸（NAD(P)H）醌氧化还原酶1（NQO1）抑制剂，其中最有效的抑制剂的半数抑制浓度（IC50）为0.7微摩尔。这些抑制剂具有多种不同的骨架结构。考虑到靶点灵活性和评分函数的影响，讨论了对接计算预测NQO1实验测定结合亲和力的能力。
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