Ensemble docking-based virtual screening toward identifying inhibitors against Wee1 kinase

doi:10.4155/fmc-2019-0022

	Ensemble docking-based virtual screening toward identifying inhibitors against Wee1 kinase
	Li, Yaping 1,4; Wu, Dong-mei 1,2; Kong, Ling-mei 1,2; Zhang, Shuqun 1,2; Du, Haibo 4; Sun, Wei1,2 ; Zhang, Li 4; Li, Yan1,2 ; Zuo, Zhili1,2,4
通讯作者	Li, Yan(liyangb@mail.kib.ac.cn) ; Zuo, Zhili(zuozhili@mail.kib.ac.cn)
	2019-08-01
发表期刊	FUTURE MEDICINAL CHEMISTRY
ISSN	1756-8919
卷号	11 期号:15 页码:1889-1906
摘要	Aim: Wee1 kinase plays a key role in the arrest of G2/M checkpoint that prevents mitotic entry in response to DNA damage. This work is to discover potent Wee1 inhibitors which can be considered valuable. Materials & Methods: Herein, Ensemble docking using multiple crystal structures was considered an effective strategy in the virtual screening. The performance of 17 scoring functions obtained from different docking software was evaluated for molecular docking. Results: Two novel compounds B1 and A2 were identified as Wee1 inhibitors with IC50 values of 10.23 +/- 0.505 and 8.72 +/- 0.323 mu M, respectively. Further cell viability assay demonstrated that the two active compounds exhibited good anticancer activities. Conclusion: This provides a meaningful starting point for further structure optimization to discover more potent Wee1 inhibitors. [GRAPHICS] .
关键词	bioassay ensemble docking scoring function virtual screening Wee1 inhibitors
DOI	10.4155/fmc-2019-0022
收录类别	SCI ; SCI
语种	英语
WOS记录号	WOS:000492209100006
引用统计
文献类型	期刊论文
条目标识符	http://ir.kib.ac.cn/handle/151853/70911
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	Li, Yan; Zuo, Zhili
作者单位	1.Chinese Acad Sci, Inst Bot, State Key Lab Phytochem & Plant Resources West Ch, Kunming 650201, Yunnan, Peoples R China 2.Chinese Acad Sci, Inst Bot, Yunnan Key Lab Nat Med Chem, Kunming 650201, Yunnan, Peoples R China 3.Yunnan Univ, Sch Chem Sci & Technol, Kunming 650091, Yunnan, Peoples R China 4.Sichuan Univ Sci & Engn, Sch Chem Engn, Zigong 643000, Peoples R China
推荐引用方式 GB/T 7714	Li, Yaping,Wu, Dong-mei,Kong, Ling-mei,et al. Ensemble docking-based virtual screening toward identifying inhibitors against Wee1 kinase[J]. FUTURE MEDICINAL CHEMISTRY,2019,11(15):1889-1906.
APA	Li, Yaping.,Wu, Dong-mei.,Kong, Ling-mei.,Zhang, Shuqun.,Du, Haibo.,...&Zuo, Zhili.(2019).Ensemble docking-based virtual screening toward identifying inhibitors against Wee1 kinase.FUTURE MEDICINAL CHEMISTRY,11(15),1889-1906.
MLA	Li, Yaping,et al."Ensemble docking-based virtual screening toward identifying inhibitors against Wee1 kinase".FUTURE MEDICINAL CHEMISTRY 11.15(2019):1889-1906.