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
相关论文
共 50 条
  • [31] Revealing of the cation-binding sites on the surface of hemoglobin in its reaction with the NO donor, the nitrosyl iron complex {Fe2[S(CH2)2NH3]2(NO)4}SO4·2.5H2O
    N. A. Sanina
    L. A. Syrtsova
    B. L. Psikha
    I. A. Tukhvatullin
    N. I. Shkondina
    T. N. Rudneva
    A. I. Kotel’nikov
    S. M. Aldoshin
    Russian Chemical Bulletin, 2012, 61 : 2350 - 2355
  • [32] Convenient Synthesis and Molecular Structure of the Cyclometallated Complex [IrCl(H)(C6H4PPh2)(PPh3)2]
    Boettcher, Hans-Christian
    Mayer, Peter
    ZEITSCHRIFT FUR NATURFORSCHUNG SECTION B-A JOURNAL OF CHEMICAL SCIENCES, 2014, 69 (11-12): : 1237 - 1240
  • [33] Quantum-chemical study of the Fe(NO)2 fragment in the cation, of mononuclear nitrosyl iron complex [Fe(SC(NH2)2)2(NO)2]Cl•H2O
    Emel'yanova, Nina S.
    Shmatko, Natal'ya Yu.
    Sanina, Nataliya A.
    Aldoshin, Sergey M.
    COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2015, 1060 : 1 - 9
  • [34] [Au(2-C2H4)3]+[Al(ORF)4] a Stable Homoleptic (Ethene)gold Complex
    Schaefer, Julia
    Himmel, Daniel
    Krossing, Ingo
    EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 2013, (15) : 2712 - 2717
  • [35] Photoinduced NO release of [Fe2(μ-SL)2(NO)4] complexes and their protein adducts: insights from structure, cytotoxicity, and photodynamic studies
    Gong, Wenjun
    Pang, Yating
    Wang, Chenyu
    Wang, Wenming
    Wang, Hongfei
    INORGANIC CHEMISTRY FRONTIERS, 2025,
  • [36] A new member of tetranuclear dinitrosyl iron complexes (DNICs) with 2-mercaptothiazoline ligand: synthesis, structure and properties
    Chen, Chien-Hong
    Wang, Jheng-Hong
    Huang, Jing-Yi
    Hsieh, Chung-Hung
    RESEARCH ON CHEMICAL INTERMEDIATES, 2014, 40 (06) : 2217 - 2227
  • [37] A new member of tetranuclear dinitrosyl iron complexes (DNICs) with 2-mercaptothiazoline ligand: synthesis, structure and properties
    Chien-Hong Chen
    Jheng-Hong Wang
    Jing-Yi Huang
    Chung-Hung Hsieh
    Research on Chemical Intermediates, 2014, 40 : 2217 - 2227
  • [38] Iron(II) complexes [Fe(DfgH)2(3-CONH2-Py)2] and [Fe(DfgH)2(4-COOC2H5-Py)2]: Synthesis and structures
    Bulhac, I. I.
    Bourosh, P. N.
    Schollmeyer, D.
    Zubareva, V. E.
    Suwinska, K.
    Ciobanica, O.
    Simonov, Yu. A.
    RUSSIAN JOURNAL OF COORDINATION CHEMISTRY, 2009, 35 (05) : 352 - 359
  • [39] Unusual Synthetic Pathway for an {Fe(NO)2}9 Dinitrosyl Iron Complex (DNIC) and Insight into DNIC Electronic Structure via Nuclear Resonance Vibrational Spectroscopy
    Speelman, Amy L.
    Zhang, Bo
    Silakovi, Alexey
    Skodje, Kelsey M.
    Alp, E. Ercan
    Zhao, Jiyong
    Hu, Michael Y.
    Kim, Eunsuk
    Krebs, Carsten
    Lehnert, Nicolai
    INORGANIC CHEMISTRY, 2016, 55 (11) : 5485 - 5501
  • [40] Synthesis and Structural Study of Fe2(CO)4[μ2-S(CH2)2-S][P(OMe)3]2
    Mousser, Abdelhamid
    Mousser, Henia
    Belghiche, Roubila
    Darchen, Andre
    ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 2007, 63 : S170 - S171
12345