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
Source PublicationCOMPUTATIONAL BIOLOGY AND CHEMISTRY
ISSN1476-9271
Volume76Pages:53-60
AbstractCheckpoint 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.
KeywordCheckpoint kinase 1 inhibitor Virtual screening Pharmacophore modeling Molecular docking Molecular dynamics simulations
DOI10.1016/j.compbiolchem.2018.06.001
Language英语
WOS Research AreaLife Sciences & Biomedicine - Other Topics ; Computer Science
WOS SubjectBiology ; Computer Science, Interdisciplinary Applications
WOS IDWOS:000446282500006
Citation statistics
Document Type期刊论文
Identifierhttp://ir.kib.ac.cn/handle/151853/62776
Collection植物化学与西部植物资源持续利用国家重点实验室
Corresponding AuthorZhang, Li; Zuo, Zhili
Affiliation1.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
Recommended Citation
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.
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