| Identification of novel monoamine oxidase selective inhibitors employing a hierarchical ligand-based virtual screening strategy | |
Wang, Dong1,2 ; Li, Zhaoyang2; Liu, Yi2; Chen, Mo2; Chen, Nianhang2; Zuo, Zhili3; Kong, De-Xin1,2
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| 通讯作者 | Kong, De-Xin(dxkong@mail.hzau.edu.cn) |
| 2019-04-01 | |
| 发表期刊 | FUTURE MEDICINAL CHEMISTRY
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| ISSN | 1756-8919 |
| 卷号 | 11期号:8页码:801-816 |
| 摘要 | Aim: Due to the pivotal role in the oxidative deamination of monoamine neurotransmitters, two distinct monoamine oxidase (MAO) subtypes, MAO-A and MAO-B, present a significant pharmacological interest. Here, we reported a hierarchical and time-efficient ligand-based virtual screening strategy to identify potent selective and reversible MAO inhibitors. Result: A total of 130 compounds were assessed in dose-response biochemical assay against MAOs. Among them, 70 compounds were active with inhibition higher than 70%, involving 25 compounds with IC50 values less than 1 mu M. Conclusion: Our research demonstrated the validity of Biologically Relevant Spectrum (BRS-3D) in predicting subtype-selective ligands and afforded a novel highly efficient way to develop selective inhibitors in the early stage of drug discovery. |
| 关键词 | BRS-3D monoamine oxidase selective inhibitors virtual screening |
| DOI | 10.4155/fmc-2018-0596 |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000476571100003 |
| 引用统计 | |
| 文献类型 | 期刊论文 |
| 条目标识符 | http://ir.kib.ac.cn/handle/151853/68212 |
| 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 | Kong, De-Xin |
| 作者单位 | 1.Huazhong Agr Univ, State Key Lab Agr Microbiol, Wuhan 430070, Hubei, Peoples R China 2.Huazhong Agr Univ, Coll Informat, Agr Bioinformat Key Lab Hubei Prov, Wuhan 430070, Hubei, Peoples R China 3.Chinese Acad Sci, Kunming 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 | Wang, Dong,Li, Zhaoyang,Liu, Yi,et al. Identification of novel monoamine oxidase selective inhibitors employing a hierarchical ligand-based virtual screening strategy[J]. FUTURE MEDICINAL CHEMISTRY,2019,11(8):801-816. |
| APA | Wang, Dong.,Li, Zhaoyang.,Liu, Yi.,Chen, Mo.,Chen, Nianhang.,...&Kong, De-Xin.(2019).Identification of novel monoamine oxidase selective inhibitors employing a hierarchical ligand-based virtual screening strategy.FUTURE MEDICINAL CHEMISTRY,11(8),801-816. |
| MLA | Wang, Dong,et al."Identification of novel monoamine oxidase selective inhibitors employing a hierarchical ligand-based virtual screening strategy".FUTURE MEDICINAL CHEMISTRY 11.8(2019):801-816. |
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| wang2019 (4).pdf（1462KB） | 期刊论文 | 出版稿 | 开放获取 | CC BY-NC-SA | 浏览 下载 | |
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