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Discovery of covalent enzyme inhibitors using virtual docking of covalent fragments.
Bioorganic & Medicinal Chemistry Letters ( IF 2.5 ) Pub Date : 2018-11-09 , DOI: 10.1016/j.bmcl.2018.11.019
Sandipan Roy Chowdhury 1 , Steven Kennedy 1 , Kai Zhu 2 , Rama Mishra 3 , Patrick Chuong 1 , Alyssa-Uyen Nguyen 1 , Stefan G Kathman 4 , Alexander V Statsyuk 1
Affiliation  

Here we present a virtual docking screen of 1648 commercially available covalent fragments, and identified covalent inhibitors of cysteine protease cathepsin L. These inhibitors did not inhibit closely related protease cathepsin B. Thus, we have established virtual docking of covalent fragments as an approach to discover covalent enzyme inhibitors.

中文翻译:


使用共价片段的虚拟对接发现共价酶抑制剂。



在这里,我们提出了 1648 个市售共价片段的虚拟对接筛选,并鉴定了半胱氨酸蛋白酶组织蛋白酶 L 的共价抑制剂。这些抑制剂不会抑制密切相关的蛋白酶组织蛋白酶 B。因此,我们建立了共价片段的虚拟对接作为发现的方法共价酶抑制剂。
更新日期:2018-11-09
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