Investigation of the interaction of the cationic nitrosyl iron complex [Fe(SC(NH2)2)2(NO)2]+ with molecular oxygen

Cationic dinitrosyl iron complexes with thiourea exhibit selective toxicity to brain tumor cells in vitro

“…We chose the TPSSH mGGA functional because previously it had produced reliable results in the case of dinitrosyl iron complexes (DNICs). 28,29 The transition states were optimized using the Berny algorithm; then we calculated the vibrational frequencies and confirmed these states to be the first-order saddle points by the fact that each transition state had one imaginary frequency. Finally, after we found the TS, we input the resulting wavefunction into an Intrinsic Reaction Coordinate (IRC) computation in order to confirm that the TS connects the initial state with the final state.…”

Albumin as a prospective carrier of the nitrosyl iron complex with thiourea and thiosulfate ligands under aerobic conditions

“…A similar change in the shape of the spectra was previously observed for a number of other DNICs in the presence of oxygen. 33,35 We correlate this process with the formation of decomposition products of complex 1 as a result of their interaction with oxygen; the effective constant (k) of this process is equal to k = 3.5 × 10 −4 s −1 . It should be noted that thiourea mononuclear DNICs of composition [Fe(SC(NH 2 ) 2 ) 2 (NO) 2 ] + , included in hybrid complex 1, have one intense band at 236 nm under Dalton Transactions Paper anaerobic conditions and do not have electronic transitions at 300-400 nm (Fig.…”

“…Previously, 33 the mechanisms of oxidation of the mononuclear cationic DNIC with thiourea ligands and the theoretical spectra of the resulting products were considered in detail. Fig.…”

“…We carried out all studies in the presence of oxygen and took it into account in theoretical calculations since oxygen has a significant effect on the decay of DNICs. [33][34][35][36] In this regard, an important point of this work was to analyze the possibility of coordination with the protein of precise oxygen-containing products formed under aerobic conditions.…”

Quantum-chemical modeling of NO ligand activity in cationic nitrosyl iron complex [Fe(SC (NH2)2)2(NO)2]+ occurring in aerobic aqueous conditions

“…Despite considerable advances in this area, further study of the properties of DNICs which exhibit biological activity are necessary. This concerns not only the mechanism of NO-donation [18], but also other factors affecting it, such as solvation [19], interaction with oxygen [20], and the pH of the medium [21]. Quantum chemical modeling is an effective method for studying the mechanisms of transformation reactions of various NO donors [18].…”