| 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
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| Corresponding Author | Li, Yan(liyangb@mail.kib.ac.cn) ; Zuo, Zhili(zuozhili@mail.kib.ac.cn) |
| 2019-08-01 | |
| Source Publication | FUTURE MEDICINAL CHEMISTRY
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| ISSN | 1756-8919 |
| Volume | 11Issue:15Pages:1889-1906 |
| Abstract | 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] . |
| Keyword | bioassay ensemble docking scoring function virtual screening Wee1 inhibitors |
| DOI | 10.4155/fmc-2019-0022 |
| Indexed By | SCI ; SCI |
| Language | 英语 |
| WOS ID | WOS:000492209100006 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://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 Author | Li, Yan; Zuo, Zhili |
| Affiliation | 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 |
| 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. |
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