虚拟筛选
生物测定
管道(软件)
药物发现
化学
计算生物学
共价键
组合化学
药理学
计算机科学
生物
生物化学
遗传学
有机化学
程序设计语言
作者
He Liu,Chao Shen,Haonan Li,Tingjun Hou,Yongliang Yang
标识
DOI:10.1021/acs.jcim.4c00913
摘要
CRM1 (chromosomal region maintenance 1, also referred to as exportin 1 or XPO1) plays a crucial role in maintaining the appropriate nuclear levels of tumor suppressor proteins (TSPs), growth regulatory proteins (GRPs), and antiapoptotic proteins, thereby contributing significantly to their anticancer effects. Dysregulation of CRM1-mediated nuclear transport, observed in a range of cancers such as colon cancer as well as autoimmune diseases, highlights its significance in various disease processes. In this paper, we employed a customized structure-based virtual screening campaign to search for novel covalent CRM1 inhibitors and purchased 50 potentially active compounds for in vitro bioassays. Among these candidates, AN-988 displayed a notably higher binding affinity (
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