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.

The absence of adequate force field (FF) parameters to describe certain metallic complexes makes new and deeper analyses impossible. In this context, after a group of researchers developed and validated an AMBER FF for a platinum complex (PC) conjugated with AHBT, new possibilities emerged. Thus, in this work, we propose an improved path to obtain NMR spectroscopic parameters, starting from a specific FF for PC, allowing to obtain more reliable information and a longer simulation time. Initially, a docking study was carried out between a PC and PI3K enzyme, aiming to find the most favorable orientation and, from this pose, to carry out a simulation of classical molecular dynamics (MD) with an explicit solvent and simulation time of 50 ns. To explore a new PC environment, a second MD simulation was performed only between the complex and water molecules, under the same conditions as the first MD. After the results of the two MDs, we proposed strategies to select the best amino acid residues (first MD) and water molecules (second MD) through the analyses of hydrogen bonds and minimum distance distribution functions (MDDFs), respectively. In addition, we also selected the best frames from the two MDs through the OWSCA algorithm. From these resources, it was possible to reduce the amount and computational cost of subsequent quantum calculations. Thus, we performed NMR calculations in two chemical environments, enzymatic and aqueous, with theory level GIAO–PBEPBE/NMR-DKH. So, from a strategic path, we were able to obtain more reliable chemical shifts and, therefore, propose safer spectroscopic probes, showing a large difference between the values of chemical shifts in the enzymatic and aqueous environments.

Diversifying the energy matrix is crucial to meet the growing worldwide demand and mitigate the environmental impacts of fossil fuels. This study highlights dye‐sensitized solar cells (DSSCs) as an efficient and ecologically sustainable alternative in this regard, especially third‐generation DSSCs. These cells stand out due to their improved efficiency and simplified manufacturing processes. In the fabrication of DSSCs, it is essential to choose electron donor and acceptor materials carefully, and porphyrin and fullerene compounds show promising applications. This study uses theoretical approaches such as DFT and TD‐DFT to analyze systems formed by porphyrin, C60 fullerene, and compounds generated by the copyrolysis of biomass and inorganic waste. By using residues to develop photovoltaic materials, this paper contributes to the development of more efficient and ecological solutions. The results obtained indicate that the C60‐3‐methyl‐1,2‐benzenodiol‐P and C60‐vanillin‐P triads are especially promising, showing ideal values for properties such as bandgap, electrophilicity, and electron‐accepting power. The proposed systems have electronic transitions occurring in the visible region of the electromagnetic spectrum, which indicates their applicability to the development of solar cells. The light harvesting efficiency (LHE) results showed a high performance, with all systems having an LHE of over 0.9, which suggests an excellent energy‐capturing capacity. In short, this study suggests that the proposed triads, based on the combination of porphyrins, fullerenes, and copyrolysis compounds, are highly promising for the development of efficient and sustainable solar cells.

In recent years, the study of new probes has aroused great interest in the scientific community around the world. Therefore, in the present work, we present a potential candidate for a new spectroscopic probe, the Xe(CO)3(NNO) conjugated to 2-(4’-Aminophenyl) Benzothiazole complex, XeABT. For this proposal, chemical shift calculations at the DFT level were performed, thus, a factorial design was carried out in order to choose the best computational method. The best combination was the base function ZORA-def2-TZVP, with the functional PBE0 and considering the relativistic effects with the ZORA implementation. Our findings reveal that the 129Xe chemical shifts is affected by thermal and solvent effects and considering an enzymatic environment a significant decrease in δ(129Xe) values are observed, suggesting with the XeABT complex it may be a promising spectroscopic probe.