新型 insights 进入吡啶-3-羧酰胺抑制剂的结合模式大肠杆菌 DNA 回旋酶。
New insights into the binding mode of pyridine-3-carboxamide inhibitors of E. coli DNA gyrase.
机构信息
School of Chemistry and the Astbury Centre for Structural Molecular Biology, University of Leeds, Leeds LS2 9JT, UK.
Department of Biological Chemistry, John Innes Centre, Norwich Research Park, Norwich NR4 7UH, UK.
出版信息
Bioorg Med Chem. 2019 Aug 15;27(16):3546-3550. doi: 10.1016/j.bmc.2019.06.015. Epub 2019 Jun 14.
Previously we have reported on a series of pyridine-3-carboxamide inhibitors of DNA gyrase and DNA topoisomerase IV that were designed using a computational de novo design approach and which showed promising antibacterial properties. Herein we describe the synthesis of additional examples from this series aimed specifically at DNA gyrase, along with crystal structures confirming the predicted mode of binding and in vitro ADME data which describe the drug-likeness of these compounds.
此前，我们曾报道过一系列使用计算从头设计方法设计的针对 DNA 拓扑异构酶 IV 和 DNA 回旋酶的吡啶-3-甲酰胺抑制剂，这些抑制剂表现出了有前景的抗菌特性。在此，我们描述了该系列中专门针对 DNA 回旋酶的其他实例的合成，以及确认预测结合模式的晶体结构和描述这些化合物类药性的体外 ADME 数据。
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