Hybrid Materials Based on Magnetic Iron Oxides with Benzothiazole Derivatives: A Plausible Potential Spectroscopy Probe

Abstract

Rare diseases affect a small part of the population, and the most affected are children. Because of the low availability of patients for testing, the pharmaceutical industry cannot develop drugs for the diagnosis of many of these orphan diseases. In this sense, the use of benzothiazole compounds that are highly selective and can act as spectroscopy probes, especially the compound 2-(4′-aminophenyl)benzothiazole (ABT), has been highlighted. This article reports the design of potential contrast agents based on ABT and iron to develop a new material with an efficient mechanism to raise the relaxation rate, facilitating diagnosis. The ABT/δ-FeOOH hybrid material was prepared by grafting (N-(4’-aminophenyl) benzothiazole-2-bromoacetamide) on the surface of the iron oxyhydroxide particles. FTIR spectra confirmed the material formations of the hybrid material ABT/δ-FeOOH. SEM analysis checked the covering of nanoflakes’ surfaces in relation to the morphology of the samples. The theoretical calculations test a better binding mode of compound with iron oxyhydroxide. Theoretical findings show the radical capture mechanism in the stabilization of this new material. In this context, Fe3+ ions are an electron acceptor from the organic phase.

Exploring EPR Parameters of 187Re Complexes for Designing new MRI Probes: from the gas phase to solution and a model protein environment

“…In breast cancer, this molecular target is the enzyme phosphoinositide 3kinase (PI3K), which is closely related to the growth of cancer cells in this tissue [19]. The compounds of the benzothiazole family are known inhibitors of the enzyme kinase family, especially the PI3K enzyme [7,17,42,43]. In this context, the study of the interaction between the complex ReABT and the enzyme PI3K is important and was investigated in our work using docking calculations.…”

“…( 2)), allowing us to understand if the Rhenium core is strongly bonded in the complex [29]. The molecular docking of the complex was performed at the active site of the PI3K enzyme to obtain Aiso values for the compound [7,17]. For this, the complex was docked inside the PI3K enzyme (Protein Data Bank (PDB) code 3QJZ [30]) using the Molegro Virtual Docking (MVD) software [31].…”

“…In this context, numerous techniques can help with diagnoses, such as mammography, PET, CT, SPECT, and MRI [4]. The last one has aroused great interest because of its high sensitivity for the identification and characterization of breast cancer and is successful in early diagnosis [5][6][7].…”

Exploring 129Xe NMR parameters for structural investigation of biomolecules: relativistic, solvent, and thermal Effects

“…In order to study the interaction between XeABT and the enzyme PI3K, docking calculations were performed using the Molegro Virtual Docking software [29], according to the procedure defined by Mancini et al ( 2014) [14] and Corrêa et al ( 2021) [30]. The PI3K active site (PDB code 3QJZ [31]) was restricted to a 12 Å radius sphere and a grid size of 0.3.…”

Exploring EPR Parameters of 187Re Complexes for Designing New MRI Probes: From the Gas Phase to Solution and a Model Protein Environment

“…In this context, numerous techniques can help with diagnoses, such as mammography, PET, CT, SPECT, and MRI [4]. Te last one has aroused great interest because of its high sensitivity for the identifcation and characterization of breast cancer and its success in early diagnosis [5][6][7].…”