WFRF:(Panchuk V. V.)
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Synthesis, structure, biochemical, and docking studies of a new dinitrosyl iron complex [Fe-2(mu-SC4H3SCH2)(2)(NO)(4)]
- Davidovich, P. B. (author)
- Fischer, A. I. (author)
- Korchagin, D. V. (author)
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- Panchuk, V. V. (author)
- Garabadzhiu, A. V. (author)
- Belyaev, A. N. (author)
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- (creator_code:org_t)
- Elsevier BV, 2015
- 2015
- English.
- In: Journal of Molecular Structure. - : Elsevier BV. - 0022-2860 .- 1872-8014. ; 1092, s. 137-142
- Journal article (peer-reviewed)
Abstract
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- 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.
Subject headings
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
Keyword
- Dinitrosyl iron complex
- X-ray
- DFT
- NO donors
- Caspase-3 inhibition
- Docking
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- ref (subject category)
- art (subject category)
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- Umeå University
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