Molecular simulation research on aggregation of insulin / 生物医学工程学杂志
Journal of Biomedical Engineering
;
(6): 936-941, 2013.
Article
in Chinese
| WPRIM
| ID: wpr-352137
ABSTRACT
In the present research, molecular simulation and quantum chemistry calculations were combined to investigate the thermal stability of three kinds of insulin aggregations and the effect of Zn (II) ion coordination on these aggregations. The results of molecular simulation indicated that the three insulin dimers in the same sphere closed hexamer had synergistic stability. It is the synergistic stability that enhances the structural and thermal stability of insulin, preserves its bioactivity during production, storage, and delivery of insulin formulations, and prolongs its halflife in human bodies. According to the results of quantum chemistry calculations, each Zn (II)-N (Im-insulin) bond energy can reach 73.610 kJ/mol for insulin hexamer and 79.907 kJ/mol for insulin tetramer. However, the results of Gibbs free energy changes still indicats that the coordination of zinc (II) ions is unfavorable for the formation of insulin hexamer, because the standard Gibbs free energy change of the coordinate reaction of zinc (II) ions associated with the formatting insulin hexamer is positive and increased.
Full text:
Available
Index:
WPRIM (Western Pacific)
Main subject:
Zinc
/
Chemistry
/
Protein Stability
/
Molecular Dynamics Simulation
/
Insulin
/
Metabolism
Language:
Chinese
Journal:
Journal of Biomedical Engineering
Year:
2013
Type:
Article
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