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. 2011 Feb;17(2):377-81.
doi: 10.1007/s00894-010-0738-0. Epub 2010 May 16.

The effect of Li+ on GSK-3 inhibition: molecular dynamics simulation

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The effect of Li+ on GSK-3 inhibition: molecular dynamics simulation

Hao Sun et al. J Mol Model. 2011 Feb.

Abstract

Glycogen synthase kinase-3 (GSK-3) is a kind of serine-threonine protein kinase. It places important roles in several signaling pathways and it is a key therapeutic target for a number of diseases, such as diabetes, cancer, Alzheimer's disease and chronic inflammation. Mg(2+) ions which interact with ATP are conserved in GSK. They are important in phosphoryl transfer. Li(+) is an inhibitor for GSK-3. It is used to treat bipolar mood disorder. This paper illustrates the effect of Li(+) on GSK-3. When Mg(I)(2+) is replaced by Li(+), the atom fluctuation of GSK-3 will rise, and the in-line phosphoryl transfer mechanism is probably demolished and the binding of pre-phosphorylated substrates may be disturbed. All the results we obtained clearly suggest that inhibition to GSK-3 is caused by the Mg(I)(2+) replacement with Li(+).

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