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oai:figshare.com:article/33986548 2026-09-24T15:31:03Z category_1 category_4 category_7 category_8 category_12 category_13 category_873 category_64 category_133 portal_63 item_type_3 month_year_09_2026

Diiron(I) Complexes with Promising Anticancer Properties Obtained by CO-To-Isocyanide Substitution of [Fe2Cp2(CO)4] Sara Benetti (629501) Giulia Salluce (10156149) Axia Marlin (12884861) Tommaso Nottoli (11400506) Giulio Bresciani (12359846) Filippo Lipparini (1287147) Tiziana Funaioli (249029) Tarita Biver (1719850) Pierre Mesdom (16647605) Stefano Zacchini (1431607) Massimo Guelfi (11620539) Lorenzo Biancalana (2572165) Gilles Gasser (1405966) Fabio Marchetti (1322487) Biophysics Biochemistry Medicine Microbiology Cell Biology Genetics Chemical Sciences not elsewhere classified Cancer Plant Biology uv – vis r )}][ cf intracellular ros levels five representative cases exerted strong cytotoxicity complex remaining intact b >[ 3b b >[ 3a b >[ 2a 37 ° c r )}< 50 </ sub 3 </ sub among dicationic complexes 2 </ sub 1 </ sup 6 </ sub p </ ow </ u87 cells stranded dna significant interaction showing ic ray diffraction nmr spectroscopy nanomolar range monocationic species isocyanide substitution high yields fluorescence titrations electrochemical behavior dft calculations cyclic voltammetry crystal x aqueous media 1 adducts 1 ). The diiron(I) complexes [Fe2Cp2(CNR)3{CN(Me) (R)}][CF3SO3] ([2a-b][CF3SO3], R = Xyl, Cy; Xyl = 2,6-C6H3Me2, Cy = cyclohexyl) and [Fe2Cp2(CNR)2{CN(Me) (R)}2][CF3SO3]2 ([3a-c][CF3SO3]2, R = Xyl, Cy, Me) were synthesized in moderate-to-high yields from [Fe2Cp2(CO)4]. They were characterized by IR and NMR spectroscopy and single-crystal X-ray diffraction in five representative cases. The electrochemical behavior of [2a][CF3SO3] and [3a][CF3SO3]2 was investigated by cyclic voltammetry and IR-spectroelectrochemistry, assisted by DFT calculations. UV–vis and 1H NMR studies showed ≥84% of each complex remaining intact after 72 h of incubation at 37 °C in aqueous media. Complexes [3a-c][CF3SO3]2 displayed significant aqueous solubility, and [2b][CF3SO3] and [3a-b][CF3SO3]2 exhibited amphiphilic character (−1 < Log Pow < +1). The monocationic species [2a-b][CF3SO3] exerted strong cytotoxicity in A2780, A549, and U87 cancer cell lines, with [2a][CF3SO3] showing IC50 values in the nanomolar range. Among dicationic complexes, [3a][CF3SO3]2 exhibited significant activity despite limited cellular uptake, whereas [3b-c][CF3SO3]2 were inactive. Compounds [2a][CF3SO3], [2b][CF3SO3] and [3a][CF3SO3]2 impaired mitochondrial bioenergetics without detectable elevation of intracellular ROS levels in both A549 and U87 cells. No significant interaction with double-stranded DNA was detected by ethidium bromide displacement assays. Conversely, fluorescence titrations with bovine serum albumin indicated the formation of 1:1 adducts for [2a]+ and [3a]2+. 2026-09-24T00:00:00Z Dataset Dataset 10.1021/acs.inorgchem.6c03964.s001 https://figshare.com/articles/dataset/Diiron_I_Complexes_with_Promising_Anticancer_Properties_Obtained_by_CO-To-Isocyanide_Substitution_of_Fe_sub_2_sub_Cp_sub_2_sub_CO_sub_4_sub_/33986548 CC BY-NC 4.0