Insights into the value of statistical models, solvent, and relativistic effects for investigating Re complexes of 2-(4′-aminophenyl)benzothiazole: a potential spectroscopic probe

Cancer affects a major part of the worldwide population, and, to minimize deaths, the diagnosis in the early stages of the disease is fundamental. Thus, to improve diagnosis and treatment new potential spectroscopic probes are crucial. Benzothiazole derivates present antitumor properties and are highly selective and interact strongly with the enzyme phosphoinositide 3-kinase (PI3K), which was associated with cell proliferation and breast cancer cells. In this paper, the rhenium shielding tensors ( 187 Re(σ)) and hydrogen and carbon chemical shifts ( 1 H(δ) and 13 C(δ)) of the Re(CO) 3 (NNO) complex conjugated with 2-(4′-aminophenyl)benzothiazole (ReABT) were evaluated. A statistical HCA model was used to analyze the best DFT protocol to compute σ and δ values and to evaluate the relativistic effects, both in the basis set and Hamiltonian as well as the functionals M06L or PBE0. The best protocol was applied to obtain 187 Re(σ) of the ReABT complex in different environments (gas phase, solution, and in the active site of the PI3K enzyme). The results point out that 187 Re(σ) values of the ReABT complex change significantly when the complex is docked in the PI3K enzyme.