Ensemble docking-based virtual screening toward identifying inhibitors against Wee1 kinase
文献类型：期刊论文
| 作者 | Li, Yaping2,4; Wu, Dong-mei3,4; Kong, Ling-mei3,4; Zhang, Shuqun3,4; Du, Haibo2; Sun, Wei3,4 ; Zhang, Li2; Li, Yan3,4; Zuo, Zhili2,3,4
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| 刊名 | FUTURE MEDICINAL CHEMISTRY
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| 出版日期 | 2019-08-01 |
| 卷号 | 11期号:15页码:1889-1906 |
| ISSN号 | 1756-8919 |
| 关键词 | bioassay ensemble docking scoring function virtual screening Wee1 inhibitors |
| DOI | 10.4155/fmc-2019-0022 |
| 通讯作者 | Li, Yan(liyangb@mail.kib.ac.cn) ; Zuo, Zhili(zuozhili@mail.kib.ac.cn) |
| 英文摘要 | 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] . |
| WOS研究方向 | Pharmacology & Pharmacy |
| 语种 | 英语 |
| WOS记录号 | WOS:000492209100006 |
| 源URL | [http://ir.kib.ac.cn/handle/151853/70910]  |
| 专题 | 昆明植物研究所_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.Yunnan Univ, Sch Chem Sci & Technol, Kunming 650091, Yunnan, Peoples R China 2.Sichuan Univ Sci & Engn, Sch Chem Engn, Zigong 643000, Peoples R China 3.Chinese Acad Sci, Inst Bot, Yunnan Key Lab Nat Med Chem, Kunming 650201, Yunnan, Peoples R China 4.Chinese Acad Sci, Inst Bot, State Key Lab Phytochem & Plant Resources West Ch, Kunming 650201, Yunnan, 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. |
入库方式： OAI收割
来源：昆明植物研究所
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