Discovery of a novel HIV-1 integrase inhibitor from natural compounds through structure based virtual screening and cell imaging
文献类型：期刊论文
| 作者 | Gu WG1,3; Zhang X2; Ip DTM1; Yang LM2; Zheng YT2; Wan DCC[*]1 |
| 刊名 | FEBS LETTERS
 |
| 出版日期 | 2014 |
| 卷号 | 588期号:18页码:3461-3468 |
| 关键词 | HIV-1 integrase Lens epithelium-derived growth factor (LEDGF/P75) Virtual screening |
| 通讯作者 | chicheongwan@cuhk.edu.hk |
| 英文摘要 | The interaction between HIV-1 integrase and LEDGF/P75 has been validated as a target for anti-HIV drug development. Based on the crystal structure of integrase in complex with LEDGF/P75, a library containing 80 thousand natural compounds was filtered with virtual screening. 11 hits were selected for cell based assays. One compound, 3-(1,3-benzothiazol-2-yl)-8-{[bis(2-hydroxyethyl)amino]methyl}-7-hydroxy-2H-chromen-2-one (D719) inhibited integrase nuclear translocation in cell imaging. The binding mode of D719 was analyzed with molecular simulation. The anti-HIV activity of D719 was assayed by measuring the p24 antigen production in acute infection. The structure characteristics of D719 may provide valuable information for integrase inhibitor design. (C) 2014 Federation of European Biochemical Societies. |
| 资助信息 | This work was partially supported by the Research Fund for the Control of Infectious Diseases from Hong Kong to DCCW (08070152), the National Natural Science Foundation of China (81102483; 81001462; 81360503), 973 Program (2009CB522306) and the Key Scientific and Technological Program of China (2012ZX10001-006, 2012ZX10001-007) and Yunnan (2010GA001). |
| 语种 | 英语 |
| WOS记录号 | WOS:000341450600022 |
| 公开日期 | 2014-10-10 |
| 源URL | [http://159.226.149.42:8088/handle/152453/8018]  |
| 专题 | 昆明动物研究所_分子免疫药理学 昆明动物研究所_动物模型与人类重大疾病机理重点实验室 |
| 作者单位 | 1.School of Biomedical Sciences, The Chinese University of Hong Kong, Hong Kong Special Administrative Region 2.Key Laboratory of Animal Models and Human Disease Mechanisms of Chinese Academy of Sciences & Yunnan Province, Kunming Institute of Zoology, Chinese Academy of Sciences, Kunming, China 3.Department of Immunology, Zunyi Medical University, Zunyi, China |
| 推荐引用方式 GB/T 7714 | Gu WG,Zhang X,Ip DTM,et al. Discovery of a novel HIV-1 integrase inhibitor from natural compounds through structure based virtual screening and cell imaging[J]. FEBS LETTERS,2014,588(18):3461-3468. |
| APA | Gu WG,Zhang X,Ip DTM,Yang LM,Zheng YT,&Wan DCC[*].(2014).Discovery of a novel HIV-1 integrase inhibitor from natural compounds through structure based virtual screening and cell imaging.FEBS LETTERS,588(18),3461-3468. |
| MLA | Gu WG,et al."Discovery of a novel HIV-1 integrase inhibitor from natural compounds through structure based virtual screening and cell imaging".FEBS LETTERS 588.18(2014):3461-3468. |
入库方式： OAI收割
来源：昆明动物研究所
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