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Pharmacophore modeling, molecular docking and molecular dynamics simulations toward identifying lead compounds for Chk1

文献类型：期刊论文

作者Li, Yaping1,2; Peng, Jiale1; Zhou, Yeheng1; Li, Penghua1; Li, Yingying1; Liu, Xingyong1; Siddique, Abu Nasar3; Zhang, Li1; Zuo, Zhili1,2
刊名COMPUTATIONAL BIOLOGY AND CHEMISTRY
出版日期2018-10-01
卷号76页码:53-60
ISSN号1476-9271
关键词Checkpoint kinase 1 inhibitor Virtual screening Pharmacophore modeling Molecular docking Molecular dynamics simulations
DOI10.1016/j.compbiolchem.2018.06.001
英文摘要Checkpoint kinase 1 (Chk1), a serine/threonine protein kinase, plays an important role in G2/M checkpoint, which is a key regulator in response to DNA damage. In this study, the structure-based drug design approach and molecular dynamics (MD) simulations were used to explore potent Chk1 inhibitors. A series of the best fitting candidates were picked out from the Specs database. Out of these, five candidates were submitted for MD simulations to explore the stability of complex. The result indicates that these five candidates could be considered potential Chk1 inhibitors and represents a promising starting point for developing potent inhibitors of Chk1 for the treatment of tumor.
资助项目Chinese Academy of Sciences "Light of West China" Program[[2014]91] ; Chinese Academy of Sciences Strategic biological resources service network[ZSTH-021] ; Strategic Priority Research Program of the Chinese Academy of Sciences[XDA12030206]
WOS研究方向Life Sciences & Biomedicine - Other Topics ; Computer Science
语种英语
出版者ELSEVIER SCI LTD
WOS记录号WOS:000446282500006
资助机构Chinese Academy of Sciences "Light of West China" Program ; Chinese Academy of Sciences Strategic biological resources service network ; Strategic Priority Research Program of the Chinese Academy of Sciences
源URL[http://ir.kib.ac.cn/handle/151853/62776]  
专题昆明植物研究所_植物化学与西部植物资源持续利用国家重点实验室
通讯作者Zhang, Li; Zuo, Zhili
作者单位1.Sichuan Univ Sci & Engn, Sch Chem Engn, Zigong 643000, Sichuan, Peoples R China
2.Chinese Acad Sci, State Key Lab Phytochem & Plant Resources West Ch, Kunming Inst Bot, Kunming 650201, Yunnan, Peoples R China
3.Bacha Khan Univ, Dept Biotechnol, Charsadda 24420, Khyber Pakhtunk, Pakistan
推荐引用方式
GB/T 7714		 Li, Yaping,Peng, Jiale,Zhou, Yeheng,et al. Pharmacophore modeling, molecular docking and molecular dynamics simulations toward identifying lead compounds for Chk1[J]. COMPUTATIONAL BIOLOGY AND CHEMISTRY,2018,76:53-60.
APA Li, Yaping.,Peng, Jiale.,Zhou, Yeheng.,Li, Penghua.,Li, Yingying.,...&Zuo, Zhili.(2018).Pharmacophore modeling, molecular docking and molecular dynamics simulations toward identifying lead compounds for Chk1.COMPUTATIONAL BIOLOGY AND CHEMISTRY,76,53-60.
MLA Li, Yaping,et al."Pharmacophore modeling, molecular docking and molecular dynamics simulations toward identifying lead compounds for Chk1".COMPUTATIONAL BIOLOGY AND CHEMISTRY 76(2018):53-60.

入库方式： OAI收割

来源：昆明植物研究所

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