Fullerenes and their derivatives as inhibitors of tumor necrosis factor-alpha with highly promoted affinities

doi:10.1007/s00894-016-3019-8

	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
刊名	JOURNAL OF MOLECULAR MODELING
	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
内容类型	期刊论文
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):-.