Fullerenes and their derivatives as inhibitors of tumor necrosis factor-alpha with highly promoted affinities
文献类型：期刊论文
| 作者 | Wu GY(吴高银) ; Gao XJ(高雪皎); Gao XF(高兴发); Wu, GY; Gao, XJJ; Jang, J; Gao, XF
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| 刊名 | JOURNAL OF MOLECULAR MODELING
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| 出版日期 | 2016 |
| 卷号 | 22期号:7页码:- |
| 关键词 | Fullerene TNF-alpha Inhibitor Molecular docking Binding free energy |
| DOI | 10.1007/s00894-016-3019-8 |
| 通讯作者 | 高兴发 |
| 英文摘要 | Tumor necrosis factor-alpha (TNF-alpha) is a cell signalling protein involved in systemic inflammation in infectious and other malignant diseases. Physiologically, it plays an important role in regulating host defence, but its overexpression can lead to serious illnesses including cancer, autoimmune disease and inflammatory disease. Gadolinium-based metallofullerenols, e.g., Gd@C-82(OH)(x) (x approximate to 22), are well known for their abundant biological activities with low toxicity experimentally and theoretically; however, their activity in direct TNF-alpha inhibition has not been explored. In this work, we investigated the inhibiting effects of four types of fullerene-based ligands: fullerenes, fullerenols, metallofullerenes, and metallofullerenols. We reported previously that fullerenes, metallofullerenes and their hydroxylated derivatives (fullerenols) can reside in the same pocket of the TNF-alpha dimer as that of SPD304-alpha known inhibitor of TNF-alpha [He et al. (2005) Science 310: 1022, 18]. Ligand docking and binding free energy calculations suggest that, with a similar nonpolar interaction dominated binding pattern, the fullerene-based ligands, C-60, C-60(OH)(12), Gd@C-60, C-82, C-82(OH)(12), Gd@C-82, Gd@C-82(OH)(13) and Gd@C-82(OH)(21), have larger affinity than currently known inhibitors, and could be used to design novel inhibitors of TNF-alpha in the future. |
| 语种 | 英语 |
| WOS记录号 | WOS:000379014700016 |
| 源URL | [http://ir.ihep.ac.cn/handle/311005/260478]  |
| 专题 | 高能物理研究所_多学科研究中心 |
| 作者单位 | 中国科学院高能物理研究所 |
| 推荐引用方式 GB/T 7714 | Wu GY,Gao XJ,Gao XF,et al. Fullerenes and their derivatives as inhibitors of tumor necrosis factor-alpha with highly promoted affinities[J]. JOURNAL OF MOLECULAR MODELING,2016,22(7):-. |
| APA | 吴高银.,高雪皎.,高兴发.,Wu, GY.,Gao, XJJ.,...&Gao, XF.(2016).Fullerenes and their derivatives as inhibitors of tumor necrosis factor-alpha with highly promoted affinities.JOURNAL OF MOLECULAR MODELING,22(7),-. |
| MLA | 吴高银,et al."Fullerenes and their derivatives as inhibitors of tumor necrosis factor-alpha with highly promoted affinities".JOURNAL OF MOLECULAR MODELING 22.7(2016):-. |
入库方式： OAI收割
来源：高能物理研究所
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