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二苯脲衍生物作为转酮醇酶抑制剂的研究:基于结构的虚拟筛选。

Diphenyl urea derivatives as inhibitors of transketolase: a structure-based virtual screening.

机构信息

Departamento de Química Física, Facultat de Química, Universitat de Barcelona and Institut de Recerca en Química Teòrica i Computacional, Barcelona, Spain.

出版信息

PLoS One. 2012;7(3):e32276. doi: 10.1371/journal.pone.0032276. Epub 2012 Mar 5.

Abstract

Transketolase is an enzyme involved in a critical step of the non-oxidative branch of the pentose phosphate pathway whose inhibition could lead to new anticancer drugs. Here, we report new human transketolase inhibitors, based on the phenyl urea scaffold, found by applying structure-based virtual screening. These inhibitors are designed to cover a hot spot in the dimerization interface of the homodimer of the enzyme, providing for the first time compounds with a suggested novel binding mode not based on mimicking the thiamine pyrophosphate cofactor.

摘要

转酮醇酶是戊糖磷酸途径非氧化分支的关键步骤中的一种酶,其抑制可能导致新的抗癌药物。在这里,我们报告了基于苯脲支架的新型人转酮醇酶抑制剂,该抑制剂是通过应用基于结构的虚拟筛选发现的。这些抑制剂旨在覆盖酶同二聚体二聚化界面的热点,首次提供了基于不模拟硫胺素焦磷酸辅因子的建议新结合模式的化合物。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/64db/3293897/cacee31f71c0/pone.0032276.g001.jpg

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