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A Rationale for Drug Design Provided by Co-Crystal Structure of IC261 in Complex with Tubulin

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收录情况： ◇ SCIE ◇ 预警期刊

作者：
Xian, Jinghong[1] ; Bu, Faqian[1,2] ; Wang, Yuxi[2] ; Long, Fangyi[3] ; Zhang, Zhixiong[2] ; Wu, Chengyong[1,2] ; Tao, Yiran[2] ; Wang, Ting[3] ; Wang, Guan[1,2] ;
机构： [1]Department of Clinical Research Management, Innovation Center of Nursing Research, Nursing Key Laboratory of Sichuan Province, West China Hospital, Collaborative Innovation Center of Biotherapy, Sichuan University, Chengdu 610041, China [2]Precision Medicine Research Center, Department of Respiratory and Critical Care Medicine, West China Hospital, Sichuan University, Chengdu 610041, China [3]Department of Pharmacy, Sichuan Cancer Hospital & Institution, Sichuan Cancer Center, School of Medicine, University of Electronic Science and Technology of China, Chengdu 610041, China
出处：
DOI： 10.3390/molecules26040946
ISSN：

关键词： IC261 tubulin colchicine binding site crystal structure drug design

摘要：
Microtubules composed of alpha/beta tubulin heterodimers are an essential part of the cytoskeleton of eukaryotic cells and are widely regarded as targets for cancer chemotherapy. IC261, which is discovered as an ATP-competitive inhibitor of serine/threonine-specific casein kinase 1 (CK1), has shown its inhibitory activity on microtubule polymerization in recent studies. However, the structural information of the interaction between tubulin and IC261 is still unclear. Here, we provided a high-resolution (2.85 angstrom) crystal structure of tubulin and IC261 complex, revealed the intermolecular interaction between tubulin and IC261, and analyzed the structure-activity relationship (SAR). Subsequently, the structure of tubulin-IC261 complex was compared with tubulin-colchicine complex to further elucidate the novelty of IC261. Furthermore, eight optimal candidate compounds of new IC261-based microtubule inhibitors were obtained through molecular docking studies. In conclusion, the co-crystal structure of tubulin-IC261 complex paves a way for the design and development of microtubule inhibitor drugs.

基金：
Sichuan Science and Technology Program [2019YFS0003]; China Postdoctoral Science FoundationChina Postdoctoral Science Foundation [2018T110984, 2017M610607]; National Major Scientific and Technological Special Project for Significant New Drugs Development [2018ZX09201018-021]; Post-Doctor Research Project, West China Hospital, Sichuan University [2018HXBH057]
语种：
外文
被引次数：
WOS：
PubmedID：
中科院(CAS)分区：
出版当年[2021]版：
大类 | 3 区 化学
小类 | 3 区 生化与分子生物学 3 区 化学综合
最新[2023]版：
大类 | 2 区 化学
小类 | 3 区 生化与分子生物学 3 区 化学：综合
JCR分区：
出版当年[2021]版：
Q2 BIOCHEMISTRY & MOLECULAR BIOLOGY Q2 CHEMISTRY, MULTIDISCIPLINARY
最新[2023]版：
Q2 BIOCHEMISTRY & MOLECULAR BIOLOGY Q2 CHEMISTRY, MULTIDISCIPLINARY

影响因子： 最新[2023版] 最新五年平均 出版当年[2021版] 出版当年五年平均 出版前一年[2020版] 出版后一年[2022版]

第一作者：
第一作者机构： [1]Department of Clinical Research Management, Innovation Center of Nursing Research, Nursing Key Laboratory of Sichuan Province, West China Hospital, Collaborative Innovation Center of Biotherapy, Sichuan University, Chengdu 610041, China
共同第一作者：
通讯作者：
通讯机构： [1]Department of Clinical Research Management, Innovation Center of Nursing Research, Nursing Key Laboratory of Sichuan Province, West China Hospital, Collaborative Innovation Center of Biotherapy, Sichuan University, Chengdu 610041, China [2]Precision Medicine Research Center, Department of Respiratory and Critical Care Medicine, West China Hospital, Sichuan University, Chengdu 610041, China
推荐引用方式(GB/T 7714)：
Xian Jinghong,Bu Faqian,Wang Yuxi,et al.A Rationale for Drug Design Provided by Co-Crystal Structure of IC261 in Complex with Tubulin[J].MOLECULES.2021,26(4):doi:10.3390/molecules26040946.
APA：
Xian, Jinghong,Bu, Faqian,Wang, Yuxi,Long, Fangyi,Zhang, Zhixiong...&Wang, Guan.(2021).A Rationale for Drug Design Provided by Co-Crystal Structure of IC261 in Complex with Tubulin.MOLECULES,26,(4)
MLA：
Xian, Jinghong,et al."A Rationale for Drug Design Provided by Co-Crystal Structure of IC261 in Complex with Tubulin".MOLECULES 26..4(2021)

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