Synthesis, structure, biochemical, and docking studies of a new dinitrosyl iron complex [Fe2(μ-SC4H3SCH2)2(NO)4]

被引：4
作者：
Davidovich, P. B. [1 ]
Fischer, A. I. [1 ]
Korchagin, D. V. [2 ]
Panchuk, V. V. [3 ]
Shchukarev, A. V. [4 ]
Garabadzhiu, A. V. [1 ]
Belyaev, A. N. [1 ]
机构：
[1] St Petersburg State Technol Inst, St Petersburg 190013, Russia
[2] Russian Acad Sci, Inst Problems Chem Phys, Chernogolovka 142432, Moscow Region, Russia
[3] St Petersburg State Univ, St Petersburg 198504, Russia
[4] Umea Univ, SE-90187 Umea, Sweden
来源：
JOURNAL OF MOLECULAR STRUCTURE | 2015年 / 1092卷
关键词：
Dinitrosyl iron complex; X-ray; DFT; NO donors; Caspase-3; inhibition; Docking; NITRIC-OXIDE; RED SALT; NITROSYL COMPLEXES; CRYSTAL; LIGAND; BONDS; SITE;
D O I：
10.1016/j.molstruc.2015.03.025
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
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. (C) 2015 Elsevier B.V. All rights reserved.
引用
收藏
页码：137 / 142
页数：6
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