使用共价片段的虚拟对接发现共价酶抑制剂。
Discovery of covalent enzyme inhibitors using virtual docking of covalent fragments.
机构信息
Department of Pharmacological and Pharmaceutical Sciences, College of Pharmacy, University of Houston, Houston, TX 77204-5037, USA.
Schrödinger Inc., 120 West 45th Street, New York, NY 10036, USA.
出版信息
Bioorg Med Chem Lett. 2019 Jan 1;29(1):36-39. doi: 10.1016/j.bmcl.2018.11.019. Epub 2018 Nov 9.
Abstract
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.
摘要
在这里，我们展示了 1648 种商业上可获得的共价片段的虚拟对接筛选结果，并鉴定出半胱氨酸蛋白酶组织蛋白酶 L 的共价抑制剂。这些抑制剂不能抑制密切相关的蛋白酶组织蛋白酶 B。因此，我们已经建立了共价片段的虚拟对接筛选方法，以发现共价酶抑制剂。
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