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首页> 外文期刊>Medicinal chemistry research: an international journal for rapid communications on design and mechanisms of action of biologically active agents >Virtual screening and biochemical evaluation of the inhibitors of dual-specificity phosphatase 26
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Virtual screening and biochemical evaluation of the inhibitors of dual-specificity phosphatase 26

机译：双特异性磷酸酶抑制剂26的虚拟筛选和生化评估

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摘要

Dual-specificity phosphatase 26 (DUSP26) has recently proved to be a promising therapeutical target for the treatment of human cancers. Here, we report the first example for a successful application of the structure-based virtual screening approach to identify nine novel inhibitors of DUSP26. These inhibitors are also screened for having desirable physicochemical properties as drug candidates and reveal a high potency with IC50 values ranging from 8 to 42 nuM. Therefore, they deserve consideration for further development by structure-activity relationship (SAR) studies to optimize the anticancer activities. Structural features relevant to the stabilization of the newly identified inhibitors in the active site of DUSP26 are addressed in detail.
机译：最近，双特异性磷酸酶26（DUSP26）被证明是治疗人类癌症的有希望的治疗靶标。在这里，我们报告成功应用基于结构的虚拟筛选方法来鉴定DUSP26的九种新型抑制剂的第一个例子。还筛选了这些抑制剂作为候选药物具有理想的理化性质，并显示出高效力，IC50值为8至42 nuM。因此，通过结构-活性关系（SAR）研究来优化抗癌活性，值得进一步研究。详细介绍了与新发现的抑制剂在DUSP26活性位点的稳定化有关的结构特征。

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