Pharmacophore modeling, molecular docking and molecular dynamics simulations toward identifying lead compounds for Chk1
Li, Yaping1,2; Peng, Jiale1; Zhou, Yeheng1; Li, Penghua1; Li, Yingying1; Liu, Xingyong1; Siddique, Abu Nasar3; Zhang, Li1; Zuo, Zhili1,2
2018-10-01
发表期刊COMPUTATIONAL BIOLOGY AND CHEMISTRY
ISSN1476-9271
卷号76页码:53-60
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.
关键词Checkpoint kinase 1 inhibitor Virtual screening Pharmacophore modeling Molecular docking Molecular dynamics simulations
资助信息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
语种英语
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]
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文献类型期刊论文
条目标识符http://ir.kib.ac.cn/handle/151853/62776
专题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
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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.
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