利用计算方法鉴定和生物化学评估新型 NRH：醌氧化还原酶 2（NQO2）抑制剂。
In silico identification and biochemical evaluation of novel inhibitors of NRH:quinone oxidoreductase 2 (NQO2).
机构信息
School of Pharmacy and Pharmaceutical Sciences, University of Manchester and Manchester Cancer Research Center, Manchester, UK.
出版信息
Bioorg Med Chem Lett. 2010 Dec 15;20(24):7331-6. doi: 10.1016/j.bmcl.2010.10.070. Epub 2010 Oct 21.
PMID:21074425
Abstract
The NCI chemical database has been screened using in silico docking to identify novel inhibitors of NRH:quinone oxidoreductase 2 (NQO2). Compounds identified from the screen exhibit a diverse range of scaffolds and inhibitory potencies are generally in the micromolar range. Some of the compounds also have the ability to inhibit NQO1. The modes of binding of the different compounds to the two enzymes are illustrated and discussed.
摘要
美国国家癌症研究所的化学数据库已经过计算机对接筛选，以鉴定新型 NRH：醌氧化还原酶 2（NQO2）抑制剂。从筛选中鉴定出的化合物具有多种多样的支架，抑制效力通常在微摩尔范围内。一些化合物还具有抑制 NQO1 的能力。不同化合物与两种酶的结合模式已被阐明和讨论。
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