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Article

First Attempts of the Use of 195Pt NMR of Phenylbenzothiazole Complexes as Spectroscopic Technique for the Cancer Diagnosis

1
Department of Chemistry, Federal University of Lavras, P.O. Box 3037, Lavras 37200-00, MG, Brazil
2
Department of Chemistry, Faculty of Science, University of Hradec Kralove, 500 02 Hradec Kralove, Czech Republic
*
Authors to whom correspondence should be addressed.
Molecules 2019, 24(21), 3970; https://doi.org/10.3390/molecules24213970
Received: 30 September 2019 / Revised: 30 October 2019 / Accepted: 31 October 2019 / Published: 2 November 2019
(This article belongs to the Section Computational and Theoretical Chemistry)
Platinum complexes have been studied for cancer treatment for several decades. Furthermore, another important platinum characteristic is related to its chemical shifts, in which some studies have shown that the 195Pt chemical shifts are very sensitive to the environment, coordination sphere, and oxidation state. Based on this relevant feature, Pt complexes can be proposed as potential probes for NMR spectroscopy, as the chemical shifts values will be different in different tissues (healthy and damaged) Therefore, in this paper, the main goal was to investigate the behavior of Pt chemical shifts in the different environments. Calculations were carried out in vacuum, implicit solvent, and inside the active site of P13K enzyme, which is related with breast cancer, using the density functional theory (DFT) method. Moreover, the investigation of platinum complexes with a selective moiety can contribute to early cancer diagnosis. Accordingly, the Pt complexes selected for this study presented a selective moiety, the 2-(4′aminophenyl)benzothiazole derivative. More specifically, two Pt complexes were used herein: One containing chlorine ligands and one containing water in place of chlorine. Some studies have shown that platinum complexes coordinated to chlorine atoms may suffer hydrolyses inside the cell due to the low chloride ion concentration. Thus, the same calculations were performed for both complexes. The results showed that both complexes presented different chemical shift values in the different proposed environments. Therefore, this paper shows that platinum complexes can be a potential probe in biological systems, and they should be studied not only for cancer treatment, but also for diagnosis. View Full-Text
Keywords: platinum complexes; 195Pt NMR; biological systems; cancer diagnosis platinum complexes; 195Pt NMR; biological systems; cancer diagnosis
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MDPI and ACS Style

Pereira, B.T.L.; Gonçalves, M.A.; Mancini, D.T.; Kuca, K.; Ramalho, T.C. First Attempts of the Use of 195Pt NMR of Phenylbenzothiazole Complexes as Spectroscopic Technique for the Cancer Diagnosis. Molecules 2019, 24, 3970. https://doi.org/10.3390/molecules24213970

AMA Style

Pereira BTL, Gonçalves MA, Mancini DT, Kuca K, Ramalho TC. First Attempts of the Use of 195Pt NMR of Phenylbenzothiazole Complexes as Spectroscopic Technique for the Cancer Diagnosis. Molecules. 2019; 24(21):3970. https://doi.org/10.3390/molecules24213970

Chicago/Turabian Style

Pereira, Bruna T.L., Mateus A. Gonçalves, Daiana T. Mancini, Kamil Kuca, and Teodorico C. Ramalho. 2019. "First Attempts of the Use of 195Pt NMR of Phenylbenzothiazole Complexes as Spectroscopic Technique for the Cancer Diagnosis" Molecules 24, no. 21: 3970. https://doi.org/10.3390/molecules24213970

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