PMID- 27316702
OWN - NLM
STAT- MEDLINE
DCOM- 20180130
LR  - 20181113
IS  - 0948-5023 (Electronic)
IS  - 0948-5023 (Linking)
VI  - 22
IP  - 7
DP  - 2016 Jul
TI  - Fullerenes and their derivatives as inhibitors of tumor necrosis factor-alpha with 
      highly promoted affinities.
PG  - 161
LID - 10.1007/s00894-016-3019-8 [doi]
AB  - 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@C82(OH) x (x  approximately  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-a 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, C60, 
      C60(OH)12, Gd@C60, C82, C82(OH)12, Gd@C82, Gd@C82(OH)13 and Gd@C82(OH)21, have 
      larger affinity than currently known inhibitors, and could be used to design 
      novel inhibitors of TNF-alpha in the future. Graphical Abstract 
      Fullerene-material/TNF-alpha.
FAU - Wu, Gaoyin
AU  - Wu G
AD  - CAS Key Laboratory for Biomedical Effects of Nanomaterials and Nanosafety, 
      Institute of High Energy Physics, Chinese Academy of Sciences, Beijing, 100049, 
      China.
FAU - Gao, Xuejiao J
AU  - Gao XJ
AD  - CAS Key Laboratory for Biomedical Effects of Nanomaterials and Nanosafety, 
      Institute of High Energy Physics, Chinese Academy of Sciences, Beijing, 100049, 
      China.
AD  - School of Chemistry and Chemical Engineering, University of Chinese Academy of 
      Sciences, Beijing, 100049, China.
FAU - Jang, Joonkyung
AU  - Jang J
AD  - Department of Nanoenergy Engineering, Pusan National University, Pusan, 46241, 
      Korea.
FAU - Gao, Xingfa
AU  - Gao X
AD  - CAS Key Laboratory for Biomedical Effects of Nanomaterials and Nanosafety, 
      Institute of High Energy Physics, Chinese Academy of Sciences, Beijing, 100049, 
      China. gaox@ihep.ac.cn.
LA  - eng
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
DEP - 20160618
PL  - Germany
TA  - J Mol Model
JT  - Journal of molecular modeling
JID - 9806569
RN  - 0 (Fullerenes)
RN  - 0 (Ligands)
RN  - 0 (Metals)
RN  - 0 (Tumor Necrosis Factor-alpha)
RN  - 182024-42-6 (fullerenol)
RN  - AU0V1LM3JT (Gadolinium)
SB  - IM
MH  - Binding, Competitive
MH  - Fullerenes/*chemistry/metabolism/pharmacology
MH  - Gadolinium/chemistry/metabolism
MH  - Humans
MH  - Ligands
MH  - Metals/*chemistry/metabolism/pharmacology
MH  - Molecular Docking Simulation
MH  - Molecular Dynamics Simulation
MH  - Protein Binding
MH  - Thermodynamics
MH  - Tumor Necrosis Factor-alpha/antagonists & inhibitors/*chemistry/metabolism
OTO - NOTNLM
OT  - Binding free energy
OT  - Fullerene
OT  - Inhibitor
OT  - Molecular docking
OT  - TNF-alpha
EDAT- 2016/06/19 06:00
MHDA- 2018/01/31 06:00
CRDT- 2016/06/19 06:00
PHST- 2015/11/22 00:00 [received]
PHST- 2016/05/26 00:00 [accepted]
PHST- 2016/06/19 06:00 [entrez]
PHST- 2016/06/19 06:00 [pubmed]
PHST- 2018/01/31 06:00 [medline]
AID - 10.1007/s00894-016-3019-8 [pii]
AID - 10.1007/s00894-016-3019-8 [doi]
PST - ppublish
SO  - J Mol Model. 2016 Jul;22(7):161. doi: 10.1007/s00894-016-3019-8. Epub 2016 Jun 
      18.