Fizik Bölümü / Department of Physics

Permanent URI for this collectionhttps://hdl.handle.net/11413/6785

Browse

Now showing 1 - 4 of 4

Open Access
In Silico Evaluation of ERQ Bioactive Tripeptide as an Anticancer Agent and an Inhibitor of SARS-CoV-2 Enzymes
(Istanbul University Press, 2024) Yılmaz, Gözde; Çelik, Sefa; Özel, Ayşen Erbölükbaş; AKYÜZ, SEVİM
Objective: Short peptides play a significant role in exploring drugs with higher selectivity and fewer side effects in cancer and COVID-19 therapies. This study evaluated the anticancer and anti-COVID-19 activities of Glu-Arg-Gln (ERQ) tripeptide for the first time. To discover the potentiality of the tripeptide as an anticancer and as a SARS-CoV-2 inhibitor, molecular docking analysis of ERQ tripeptide with DNA (PDB ID: 1BNA) and a variety of SARS-CoV-2 enzymes, namely. Main protease (PDB IDs: 6M03, 6LU7) and Spike glycoprotein (PDB ID: 6VXX) were performed. Materials and Methods: To determine the binding efficiency of ERQ to target DNA and proteins, molecular docking processes were carried out using the Autodock Vina program. The sorts of bonds and interacting residues in ERQ/DNA and ERQ/protein complexes were determined. Results: Molecular docking simulations of ERQ tripeptide against 1BNA, 6M03, 6LU7, and 6VXX were performed, and the interactions between the docked ligand and target residues were determined. The binding mechanisms of ERQ with the receptors were clarified. The binding affinities of ERQ towards the targets were predicted to be between -6.3 and -6.7 kcal/mol. ERQ showed the highest binding affinity to Spike glycoprotein (6VXX), with an estimated binding energy of -6.7 kcal/mol. Conclusion: Molecular docking simulations revealed the potential of ERQ tripeptide as an anticancer and anti-COVID-19 agent. High binding affinity against 1BNA (-6.4 kcal/mol), 6M03 (-6.3 kcal/mol), 6LU7 (-6.6 kcal/mol), and 6VXX (-6.7 kcal/mol) indicated that ERQ could be an excellent new natural therapy for the treatment of cancer and COVID-19. © 2024 Istanbul University Press. All rights reserved.
Open Access
Indigo Carmine Binding to Cu(II) in Aqueous Solution and Solid State: Full Structural Characterization Using NMR, FTIR and UV/Vis Spectroscopies and DFT Calculations
(MDPI, 2024) Braz, Sofia; Justino, Licinia L. G.; Ramos, M. Luisa; FAUSTO, RUI
The food industry uses indigo carmine (IC) extensively as a blue colorant to make processed food for young children and the general population more attractive. Given that IC can act as a ligand, this raises concerns about its interactions with essential metal ions in the human body. In view of this interest, in the present investigation, the copper(II)/indigo carmine system was thoroughly investigated in aqueous solution and in the solid state, and the detailed structural characterization of the complexes formed between copper(II) and the ligand was performed using spectroscopic methods, complemented with DFT and TD-DFT calculations. NMR and UV/Vis absorption spectroscopy studies of the ligand in the presence of copper(II) show changes that clearly reveal strong complexation. The results point to the formation of complexes of 1:1, 1:2 and 2:1 Cu(II)/IC stoichiometry in aqueous solution, favored in the pH range 6-10 and stable over time. DFT calculations indicate that the coordination of the ligand to the metal occurs through the adjacent carbonyl and amine groups and that the 1:1 and the 2:1 complexes have distorted tetrahedral metal centers, while the 1:2 structure is five-coordinate with a square pyramidal geometry. FTIR results, together with EDS data and DFT calculations, established that the complex obtained in the solid state likely consists of a polymeric arrangement involving repetition of the 1:2 complex unit. These results are relevant in the context of the study of the toxicity of IC and provide crucial data for future studies of its physiological effects. Although the general population does not normally exceed the maximum recommended daily intake, young children are highly exposed to products containing IC and can easily exceed the recommended dose. It is, therefore, extremely important to understand the interactions between the dye and the various metal ions present in the human body, copper(II) being one of the most relevant due to its essential nature and, as shown in this article, the high stability of the complexes it forms with IC at physiological pH.
Open Access
A New Azide-Bridged Polymeric Manganese (III) Schiff Base Complex with an Allylamine-Derived Ligand: Structural Characterization and Activity Spectra
(MDPI, 2024) Talebi, Aynaz; Salehi, Mehdi; Jesus, A. J. Lopes; Kubicki, Maciej; FAUSTO, RUI; Golbedaghi, Reza
This paper reports the synthesis and structural characterization of a novel azide-bridged polymeric manganese (III) Schiff base complex, using 2-((allylimino)methyl)-6-ethoxyphenol as a ligand. The crystal structure of the synthesized compound, elucidated by single-crystal X-ray diffraction analysis, indicates that it crystallizes in the monoclinic space group P21/c. The complex is found to display an octahedral geometry in which the central manganese Mn(III) coordinates with two bidentate donor Schiff base ligands via oxygen and nitrogen atoms. In addition, the metallic centers are linked together to form a one-dimensional chain bridged by end-to-end azide ligands. To offer a more thorough characterization of the synthesized compound, the study incorporates experimental data from FT-IR, UV-Vis, and cyclic voltammetry, alongside computational results from Hirshfeld surface analysis and DFT calculations conducted for both the ligand and complex. The computational analyses provided valuable insights into the intrachain and interchain interactions within the crystal structure, clarified the conformational characteristics of the isolated ligand molecule, and aided in the interpretation of the experimental IR spectra. Furthermore, an assessment of the compound’s drug-like properties was conducted using activity spectra for substances (PASS) predictions, revealing potential pharmacological activities. © 2024 by the authors.
Open Access
Recycling Ophthalmic Lens Wastewater in a Circular Economy Context: A Case Study with Microalgae Integration
(MDPI, 2024) FAUSTO, RUI
Water pollution poses a global threat to ecosystems and human health and is driven by the presence of various contaminants in wastewater, including nano- and microplastics. Despite the magnitude of this problem, the majority of global wastewater is released untreated into water bodies. To combat this issue, a multi-strategy approach is needed. This study explores a circular economy-based solution for treating emerging pollutants, particularly wastewater from ophthalmic spectacle lens production. Our approach integrates solid waste materials into polymeric and cement matrices while also utilising wastewater for microalgae cultivation. This innovative strategy focuses on biomass generation and economic valorisation. By adopting a circular economy model, we aim to transform environmental pollutants from wastewater into valuable organic products. A key component of our approach is the utilisation of microalgae, specifically Nannochloropsis sp., known for its high lipid content and resilience. This microalgae species serves as a promising biobased feedstock, supporting the production of innovative biobased products, such as biopolymers, for ophthalmic lens manufacturing. Our interdisciplinary approach combines microalgae technology, analytical chemistry, cement production, and polymer processing to develop a sustainable circular economy model that not only addresses environmental concerns, but also offers economic benefits. This study underscores the potential of harnessing high-value products from waste streams and underscores the importance of circular economy principles in tackling pollution and resource challenges.

Browse

Browsing Fizik Bölümü / Department of Physics by Rights "Attribution 3.0 United States"