Linker-switch approach towards new ATP binding site inhibitors of DNA gyrase B

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• 作者：Marko Jukič^a ; Janez Ila&scaron ; ^a ; Matjaž Brvar^b ; Danijel Kikelj^a ; Jožko Cesar^a ; Marko Anderluh^a ; ^{marko.anderluh@ffa.uni-lj.si}
• 关键词：Antibiotics ; Antibacterials ; Inhibitor ; DNA gyrase B ; ATP binding site ; Pyrrole-2-carboxamides ; Structure-based drug design ; Ligand-based drug design
• 刊名：European Journal of Medicinal Chemistry
• 出版年：2017
• 出版时间：5 January 2017
• 年：2017
• 卷：125
• 期：Complete
• 页码：500-514
• 全文大小：7176 K
• 卷排序：125

文摘

DNA Gyrase B inhibitors with three types of sp3-rich scaffolds were prepared. Key interactions with E. coli DNA Gyrase B binding site are proposed, involving a conserved water. High-nanomlar inhibitor of DNA Gyrase B is reported. A robust model for in-silico design of DNA Gyrase B inhibitors is reported. A novel approach towards conserved water identification was employed.