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Cancer is one of the leading causes of human death worldwide, being one of the most serious problems faced by mankind. For the diagnosis, Magnetic Resonance Imaging (MRI), through effective contrast agents (Cas), has greatly helped in the diagnosis at the initial stages. However, it is necessary to include new compounds more effective and selective for cancer diagnosis. The complexes with Mn 2+ , Cu 2+  and Zn 2+  have received great attention due to their applications as CAs for MRI. Those materials can shorten the T 2  and T 2 * transverse relaxation times. Thus, the representative structures for hyperfine coupling constants (HFCCs) were selected from docking results by frequency of occupancy calculations. From the Multivariate Analysis to obtain the PCA graphs in the choice of a representative conformations. it is possible to notice that the variable energy does not present a high correlation with the other variables, and structural factors, such as the spatial positions of the metal atoms, seem to be important in the reactivity of the complexes. Structural factors, such as the spatial positions of the metal atoms, seem to be important in the reactivity of the complexes. Theoretical findings suggest that the compounds are capable of increasing the A iso  values of the water molecules, but the complex [Zn(H 2 O)(NNO)] shows a greater influence, being more sensitive to the Electron paramagnetic resonance parameters than the complexes [CuCl(H 2 O)NNO] and [MnCl 2 (H 2 O)(NNO)] with the explicit solvent and the enzyme. MRI contrast agents have generated various problems due to their high toxicity. In this perspective, this compound may be a promising alternative for transporting the CAs into diseased tissue. Communicated by Ramaswamy H. Sarma

journal of biomolecular structure and dynamics

Exploring electronic, structural and dynamics parameters of phenylbenzothiazole complexes with Mn 2+ , Cu 2+  and Zn 2+  for designing new magnetic resonance imaging (MRI) probes: congruence between computation and spectroscopic data