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Synthesis, structure, biochemical, and docking studies of a new dinitrosyl iron complex [Fe-2(mu-SC4H3SCH2)(2)(NO)(4)]
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2015 (English)In: Journal of Molecular Structure, ISSN 0022-2860, E-ISSN 1872-8014, Vol. 1092, 137-142 p.Article in journal (Refereed) Published
Abstract [en]

A new dinitrosyl iron complex of binuclear structure [Fe-2(mu-S-2-methylthiophene)(2)(NO)(4)] was first synthesized and structurally characterized by XRD and theoretical methods. Using caspase-3 as an example it was shown that [Fe-2(mu-S-2-methylthiophene)(2)(NO)(4)] and its analog [Fe-2(mu-S-2-methylfurane)(2)(NO)(4)] can inhibit the action of active site cysteine proteins; the difference in inhibitory activity was explained by molecular docking studies. Biochemical and in silico studies give grounds that the biological activity of dinitrosyl iron complexes is a mu-SR bridging ligand structure function. Thus the rational design strategy of [Fe-2(mu-SR)(2)(NO)(4)] complexes can be applied to make NO prodrugs with high affinity to therapeutically significant targets involved in cancer and inflammation.

Place, publisher, year, edition, pages
2015. Vol. 1092, 137-142 p.
Keyword [en]
Dinitrosyl iron complex, X-ray, DFT, NO donors, Caspase-3 inhibition, Docking
National Category
Physical Chemistry
URN: urn:nbn:se:umu:diva-103715DOI: 10.1016/j.molstruc.2015.03.025ISI: 000353611100017OAI: diva2:819787
Available from: 2015-06-11 Created: 2015-05-28 Last updated: 2015-06-11Bibliographically approved

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Shchukarev, Andrey V.
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Department of Chemistry
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