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Fullerenes and their derivatives as inhibitors of tumor necrosis factor-alpha with highly promoted affinities
Wu GY(吴高银); Gao XJ(高雪皎); Gao XF(高兴发); Wu, GY; Gao, XJJ; Jang, J; Gao, XF
2016
发表期刊JOURNAL OF MOLECULAR MODELING
卷号22期号:7页码:-
通讯作者高兴发
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.
文章类型期刊论文
关键词Fullerene TNF-alpha Inhibitor Molecular docking Binding free energy
DOI10.1007/s00894-016-3019-8
关键词[WOS]BASIS-SETS ; TNF-ALPHA ; RHEUMATOID-ARTHRITIS ; AUTOIMMUNE-DISEASES ; DYNAMICS ; BINDING ; GD-AT-C-82(OH)(22) ; NANOPARTICLES ; METASTASIS ; THERAPY
语种英语
WOS类目Biochemistry & Molecular Biology ; Biophysics ; Chemistry, Multidisciplinary ; Computer Science, Interdisciplinary Applications
WOS记录号WOS:000379014700016
引用统计
文献类型期刊论文
条目标识符http://ir.ihep.ac.cn/handle/311005/260478
专题多学科研究中心
作者单位中国科学院高能物理研究所
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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):-.
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