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

doi:10.1016/j.compbiolchem.2018.06.001

	Pharmacophore modeling, molecular docking and molecular dynamics simulations toward identifying lead compounds for Chk1
	Li, Yaping 1,2; Peng, Jiale 1; Zhou, Yeheng 1; Li, Penghua 1; Li, Yingying 1; Liu, Xingyong 1; Siddique, Abu Nasar 3; Zhang, Li 1; Zuo, Zhili1,2
	2018-10-01
发表期刊	COMPUTATIONAL BIOLOGY AND CHEMISTRY
ISSN	1476-9271
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
DOI	10.1016/j.compbiolchem.2018.06.001
语种	英语
WOS记录号	WOS:000446282500006
引用统计	被引频次：5[WOS] [WOS记录] [WOS相关记录]
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
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.