Interaction products of cytotoxic Cu(I) complexes with different solvent mixtures: an electrospray ionization mass spectrometry and density functional theory study

Tisato, Francesco; Forrer, Daniel; Tamburini, S.; Vittadini, Andrea; Traldi, Pietro; Porchia, Marina

doi:10.1002/rcm.7781

Cited by 2 publications

(2 citation statements)

References 36 publications

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“…Gas phase studies provide binding energies of the complexes, and so, many gas phase experimental studies have been combined previously with molecular orbital calculations . The stability of silver complexes with a diverse set of ligands in the gas phase was compared with computational parameters obtained from density functional theory (DFT) calculations .…”

Section: Introductionmentioning

confidence: 99%

“…[32][33][34][35] Gas phase studies provide binding energies of the complexes, and so, many gas phase experimental studies have been combined previously with molecular orbital calculations. [36][37][38] The stability of silver complexes with a diverse set of ligands in the gas phase was compared with computational parameters obtained from density functional theory (DFT) calculations. 39,40 Energy-resolved CID experiments were used to compare the energy for the threshold activation with the binding enthalpies and the free energies obtained from the DFT calculations at B3LYP/DZVP.…”

Section: Introductionmentioning

confidence: 99%

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Electrospray mass spectrometry and molecular modeling study of formation and stability of silver complexes with diazaperylene and bisisoquinoline

et al. 2018

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The complex formation of the following diazaperylene ligands (L) 1,12-diazaperylene 1, 1,1'-bisisoquinoline 2, 2,11-disubstituted 1,12-diazaperylenes (alkyl = methyl, ethyl, isopropyl, 3, 5, 7), 3,3'-disubstituted 1,1'-bisisoquinoline (alkyl = methyl, ethyl, isopropyl, 4, 6, 8 and with R = phenyl, 11 and with pyridine 12), and the 5,8-dimethoxy-substituted diazaperylene 9, 6,6'-dimethoxy-substituted bisisoquinoline 10 with AgBF4 was investigated. Collision-induced dissociation measurements were used to evaluate the relative stabilities of the ligands themselves and for the [1:1] complexes as well as for the homoleptic and heteroleptic silver [1:2] complexes in the gas phase. This method is very useful in rapid screening of the stabilities of new complexes in the gas phase. The influence of the spatial arrangement of the ligands and the type of substituents employed for the complexation were examined. The effect of the preorganization of the diazaperylene on the threshold activation voltages and thus of the relative binding energies of the different complexes are discussed. Density functional theory calculations were used to calculate the optimized structures of the silver complexes and compared with the stabilities of the complexes in the gas phase for the first time.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Electrospray mass spectrometry and molecular modeling study of formation and stability of silver complexes with diazaperylene and bisisoquinoline

et al. 2018

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In vivo identification of potential uranium protein targets in zebrafish ovaries after chronic waterborne exposure

et al. 2017

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Ecotoxicological studies have indicated the reprotoxicity of uranium (U) in zebrafish, but its molecular mechanisms remain unclear. Due to the non-covalent nature of U-protein complexes, canonical proteomics approaches are often not relevant as they usually use denaturating reagents or solvents. In this study, non-denaturating (ND) methods were used to obtain insight into the nature of U potential targets in ovaries of reproduced and non-reproduced zebrafish after 20 days of exposure to an environmentally relevant U concentration (20 μg L). After the ND sample preparation, 1-dimensional (SEC) and 2-dimensional (OGE × SEC) separations followed by ICP-sector-field MS measurements (U, P, Fe, Cu, and Zn) enabled the determination of chemical characteristics (MW, pI) of the metal-protein complexes. Phosphorus and U coelution confirmed the affinity of U for P-containing proteins. In addition, 2D separation allowed the discrimination of Fe-metalloproteins as potential U targets. Finally, 20 protein candidates for U complexation were identified after tryptic digestion conditions by LC-ESI FT MS and a database search. Potential U targets were mainly involved in three biological processes: oxidative stress regulation (SOD, GST), cytoskeleton structure (actin) and embryo early development (vtg, initiation factor).

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Interaction products of cytotoxic Cu(I) complexes with different solvent mixtures: an electrospray ionization mass spectrometry and density functional theory study

Cited by 2 publications

References 36 publications

Electrospray mass spectrometry and molecular modeling study of formation and stability of silver complexes with diazaperylene and bisisoquinoline

Electrospray mass spectrometry and molecular modeling study of formation and stability of silver complexes with diazaperylene and bisisoquinoline

In vivo identification of potential uranium protein targets in zebrafish ovaries after chronic waterborne exposure

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