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The MRI contrast agents (CAs) have been routinely used for detecting tumors at early stages. Currently, the most used CAs in MRI are gadolinium (Gd3+) complexes. However, these CAs can be toxic to the body. Thus, this work proposes Ni2+ complexes ([Ni(ACAC)2(H2O)2], [Ni(TEA)]2+) as promising CAs. For the theoretical prediction, molecular dynamics simulations were carried out and the conformations were selected by the optimal wavelet signal compression algorithm method. The T1 and T2 values were obtained directly by means of the spectral density. Our findings showed that the Ni2+ complexes can be promising CAs in MRI.

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Cancer is a global epidemic that significantly affects all ages and socioeconomic groups. One of the great difficulties of cancer is its diagnosis, mainly in the initial phase. Currently, the most used and effective technique for cancer diagnosis is Magnetic Resonance Imaging (MRI). For a better visualization of MRI images, it is necessary to use contrast agents (CAs). These CAs are paramagnetic compounds capable of enhancing the relaxation rates of water protons in tissues. The most used CAs in MRI are gadolinium (Gd3+) complexes. However, these CAs are very toxic to the body. Thus, in this study, the 100 faces of various iron oxides (δ‐FeOOH, α‐FeOOH, Fe2O3, Fe3O4) were analyzed in order to replace Gd3+ complexes. For this purpose, calculations of molecular dynamics (MD) were performed and the main conformations were selected using the OWSCA method for subsequent quantum calculations of the hyperfine coupling constant. The results show a large increase in Aiso values. Thus, it is suggested that the compounds studied may be promising CAs in MRI.