Ensemble docking-based virtual screening toward identifying inhibitors against Wee1 kinase
Li, Yaping1,4; Wu, Dong-mei1,2; Kong, Ling-mei1,2; Zhang, Shuqun1,2; Du, Haibo4; Sun, Wei1,2; Zhang, Li4; Li, Yan1,2; Zuo, Zhili1,2,4
Corresponding AuthorLi, Yan(liyangb@mail.kib.ac.cn) ; Zuo, Zhili(zuozhili@mail.kib.ac.cn)
2019-08-01
Source PublicationFUTURE MEDICINAL CHEMISTRY
ISSN1756-8919
Volume11Issue:15Pages:1889-1906
AbstractAim: 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] .
Keywordbioassay ensemble docking scoring function virtual screening Wee1 inhibitors
DOI10.4155/fmc-2019-0022
Indexed BySCI ; SCI
Language英语
WOS Research AreaPharmacology & Pharmacy
WOS SubjectChemistry, Medicinal
WOS IDWOS:000492209100006
Citation statistics
Document Type期刊论文
Identifierhttp://ir.kib.ac.cn/handle/151853/70911
Collection植物化学与西部植物资源持续利用国家重点实验室
Corresponding AuthorLi, Yan; Zuo, Zhili
Affiliation1.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
Recommended Citation
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.
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Li, Yaping]'s Articles
[Wu, Dong-mei]'s Articles
[Kong, Ling-mei]'s Articles
Baidu academic
Similar articles in Baidu academic
[Li, Yaping]'s Articles
[Wu, Dong-mei]'s Articles
[Kong, Ling-mei]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Li, Yaping]'s Articles
[Wu, Dong-mei]'s Articles
[Kong, Ling-mei]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.