WoS İndeksli Yayınlar / WoS Indexed Publications
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Publication Open Access Semi-Quantitative Chemometric Models for Characterization of Mixtures of Sugars Using Infrared Spectral Data(Elsevier B.V., 2024) Brito, Anna Luiza B.; Cardoso, Inês F.; Viegas, Luís P.; FAUSTO, RUISugars (saccharides) are sweet-tasting carbohydrates that are abundant in foods and play very important roles in living organisms, particularly as sources and stores of energy, and as structural elements in cellular membranes. They are desirable therapeutic targets, as they participate in multiple metabolic processes as fundamental elements. However, the physicochemical characterization of sugars is a challenging task, mostly due to the structural similarity shared by the large diversity of compounds of this family. The need for fast, accurate enough, and cost-effective analytical methods for these substances is of extreme relevance, in particular because of the recently increasing importance of carbohydrates in Medicine and food industry. With this in view, this work focused on the development of chemometric models for semi-quantitative analysis of samples of different types of sugars (glucose, galactose, mannitol, sorbose and fructose) using infrared spectra as data, as an example of application of a novel approach, where the Principal Component Analysis (PCA) score plots are used to estimate the composition (weight-%) of the mixtures of the sugars. In these plots, polygonal geometric shapes emerge in the vectorial space of the most significant principal components, that allow grouping different types of samples on the vertices, edges, faces and interior of the polygons according to the composition of the samples. This approach was applied successfully to mixtures of up to 5 sugars and shown to appropriately extract the compositional information from the hyper-redundant complex spectral data. Thought the method has been applied here to a specific problem, it shall be considered as a general procedure for the semi-quantitative analysis of other types of mixtures and applicable to other types of data reflecting their composition. In fact, the methodology appears as an efficient tool to solve three main general problems: (i) use hyper-redundant (in variables) data, as spectral information, directly and with minimum pre-treatment, to evaluate semi-quantitatively the composition of mixtures; (ii) do this for systems which produce data that can be considered rather similar; and (iii) do it for a number of substances present in the mixtures that might be greater than that usually considered in chemistry, which in general is limited to 3 components. In addition, this work also demonstrates that, similarly to the developed analysis based on the PCA score plots, the Multivariate Curve Resolution with Alternating Least Squares (MCR-ALS) chemometric method can also be used successfully for the qualitative (when used without any previous knowledge of the components present in the samples) or semi-quantitative (when the pure components spectral profiles are provided as references) analyses of mixtures of (at least) up to 5 distinct sugars.Publication Open Access Biochemical and Proteomic Analyses in Drought-Tolerant Wheat Mutants Obtained by Gamma Irradiation(MDPI, 2024) Şen, Ayşe; GÜMÜŞ, TAMER; Temel, Aslıhan; Öztürk, İrfan; ÇELİK, ÖZGEThe bread wheat cultivar (Triticum aestivum L. cv. Sagittario) as a parental line and its mutant, drought-tolerant lines (Mutant lines 4 and 5) were subjected to polyethylene glycol (PEG)-induced drought. Drought stress resulted in decreased chlorophyll levels and the accumulation of proline and TBARS, despite increases in activities of catalase, peroxidase, and superoxide dismutase enzymes. Transcription of the genes encoding these enzymes and delta-1-pyrroline 5-carboxylase synthetase was induced by drought. 2-DE gel electrophoresis analysis identified differentially expressed proteins (DEPs) in the mutant lines, which are distinguished by "chloroplast", "mitochondrion", "pyruvate dehydrogenase complex", and "homeostatic process" terms. The drought tolerance of the mutant lines might be attributed to improved photosynthesis, efficient ATP synthesis, and modified antioxidant capacity. In addition to proteomics data, the drought tolerance of wheat genotypes might also be assessed by chlorophyll content and TaPOX gene expression. To our knowledge, this is the first proteomic analysis of gamma-induced mutants of bread wheat. These findings are expected to be utilized in plant breeding studies.Publication Open Access Reversal in Solvatochromism, Photochromism and Thermochromism in a New Bis-azo Dye Based on Naphthalen-1-amine(Elsevier B.V., 2024) Sıdır, İsa; Kara, Yunus Emre; Sıdır, Yadigar Gülseven; Berber, Halil; FAUSTO, RUIA novel bis-azo dye, 4,4′-((1E,1′E)-(oxybis(4,1-phenylene))bis(diazene-2,1-diyl))bis(naphthalen-1-amine) (abbreviated as 4odna) was synthesized and characterized by IR and 1H, 13C and 2D COSY-NMR spectroscopies, and mass spectrometry. Optical properties were evaluated using UV–vis absorption spectroscopy. The observed solvatochromism was ascribed to the presence of different azo or/and hydrazone forms in solution. The azo forms show both positive and negative solvatochromism, with the reversal occurring for solvents with ET(30) ∼45 kcal mol−1, while the hydrazone tautomer shows negative solvatochromism. Application of the multiparametric Catalán and Kamlet-Taft linear solvation energy models allowed to evaluate the dependence of the solvatochromism exhibited by 4odna on the hydrogen bond donating (HBD) and accepting (HBA) abilities of the solvent, as well as on their dipolarity (SdP) and polarizability (SP). Upon UV (λ = 311 nm) irradiation at room temperature, the compound was found to exhibit similar photochromic behavior in the polar-protic solvents methanol and ethanol, which is distinct from that observed in the polar-aprotic solvents dichloromethane, chloroform and chlorobenzene, with the hydrazone tautomer being photoconverted into the azo tautomer in the first group of solvents and vice-versa in the second group. In acetone, UV irradiation extensively transforms the compound into species with no absorption in the visible range, leading to fast discoloration of the solution. Temperature dependence of the color of the solutions of 4odna in ethanol and chlorobenzene was also evaluated, and reversible thermochromic behavior was observed in the first solvent. In chlorobenzene, no thermochromism was observed, but a change of color of the solution was promptly induced by the UV–vis broadband source beam of the spectrometer when the absorbance spectrum of the solution was being recorded at T = 115 °C, which demonstrates that the azo forms of 4odna undergo easy phototransformation into the hydrazone forms in this solvent at high temperature. © 2023 Elsevier B.V.Publication Restricted Load Frequency Control in Smart Grids: A Review of Recent Developments(Elsevier Ltd., 2024) Wadi, Mohammed; Shobole, Abdulfetah; ELMASRY, WİSAM; Küçük, İsmailThis study provides a comprehensive and fresh review of load frequency control (LFC) in multi-area interconnected power systems (MAIPSs). The central tasks of LFC are to keep frequency variations as minimum as possible to achieve an acceptable level of stability. This research provides a complete view, from early classical control to recent technologies and modern techniques considering strategies, robust, optimal, self-tuning, and adaptive controllers for LFC in MAIPSs. Fuzzy control and earlier and recent optimization algorithms also are analyzed. The linearity, nonlinearity, and uncertainty of LFC models are also investigated. This review emphasizes recent technological advances and novel control strategies. LFC is also considered with the integration of wind, photovoltaic, electric vehicles, and storage devices. Besides, the utilization of machine learning and reinforcement techniques is examined. Further, LFC in smart grids and modern complex power systems concerning limited communication bandwidth, communication failure, and cyber-attacks are also investigated. This review provides an in-depth and detailed diagnosis of the challenges associated with LFC in modern and complex power systems. This work may be valuable for studies and practitioners interested in LFC. It, in detail, investigates future efforts and directions to enhance LFC performance, stability, and reliability in the face of increasing complexity and uncertainty. © 2023 Elsevier LtdPublication Open Access A Discussion of Bisexual Populations With Wolbachia Infection as an Evolution Algebra(Taylor and Francis Ltd., 2024) ESİN, SONGÜL; Kanuni M.; Özdinç B.In this paper, Wolbachia infection in a bisexual and diploid population with a fixed cytoplasmic incompatibility rate w and maternal transmission rate d is studied as an evolution algebra. As the cytoplasmic incompatibility (CI) of the population causes deaths in the offspring, the evolution algebra of this model is not baric, and is a dibaric algebra if and only if the cytoplasmic incompatibility rate w is 1 and (Formula presented.). The idempotent elements are given in terms of d and w. Moreover, this algebra has no absolute nilpotent elements when CI expression (Formula presented.). © 2024 Taylor & Francis Group, LLC.Publication Metadata only Revisiting Structural, Vibrational, and Photochemical Data of Matrix-Isolated Simple Hydantoins — Common Features and Substituent Effects(American Institute of Physics, 2024) FAUSTO, RUI; ILDIZ, GÜLCE ÖĞRÜÇ; Nogueira, Bernardo A.Characteristic features of the structure (geometries, electronic structures), vibrational spectra (infrared), and photochemistry of a series of simple hydantoins (parent hydantoin, 1-methylhydantoin, 5-methylhydantoin, and 5-acetic acid hydantoin), and effects of substituent on these properties, are reviewed in a comparative comprehensive perspective taken as a basis the low-temperature matrix isolation infrared spectroscopy and electronic structure quantum chemistry data we have reported before for the individual compounds. It is shown that the hydantoin moiety shows a general tendency towards planarity (or quasi-planarity), mostly determined by the π-electron delocalization in the system, in which the two nitrogen atoms are extensively involved and, in the molecules studied, also counts with the involvement of the π-type orbitals of the -C5H2- or -C5HR- (with R ˭ CH3 or CH2COOH in 5-methylhydantoin and 5-acetic acid hydantoin, respectively) fragment (hyperconjugation). The geometries and charge density analyses of the compounds also show that the main electronic effects in the hydantoin ring are the N-to-(C ˭ O) π-electron donation, and the σ system back-donation from the σ-lone electron pairs of the oxygen atoms to the ring. The frequencies of the bands observed in the matrix-isolation infrared spectra (Ar; 10 K) of the different compounds that are assigned to the carbonyl and amine fragments are discussed comparatively, and substituent effects are assessed. Finally, the UV-induced (λ = 320 nm) photochemistry of the hydantoins is shown to share a common pattern, leading to the concerted extrusion of isocyanic acid and carbon monoxide, accompanied by an imine derivative that depends upon the specific hydantoin reactant. An additional photofragmentation pathway, most probably involving nitrene intermediacy, also takes place for 1-methylhydantoin, indicating a specific effect of the substitution at position 1 of the hydantoin ring on the photofragmentation of hydantoins. © 2024 Author(s).Publication Open Access Deciphering the Mechanism of Melatonin-Induced Enhancement of Photosystem II Function in Moderate Drought-Stressed Oregano Plants(MDPI, 2024) Moustaka, Julietta; Sperdouli, Ilektra; İŞGÖREN, SUMRUNAZ; Şaş, Begüm; Moustakas, MichaelMelatonin (MT) is considered as an antistress molecule that plays a constructive role in the acclimation of plants to both biotic and abiotic stress conditions. In the present study, we assessed the impact of 10 and 100 μM MT foliar spray, on chlorophyll content, and photosystem II (PSII) function, under moderate drought stress, on oregano (Origanum vulgare L.) plants. Our aim was to elucidate the molecular mechanism of MT action on the photosynthetic electron transport process. Foliar spray with 100 μM MT was more effective in mitigating the negative impact of moderate drought stress on PSII function, compared to 10 μM MT. MT foliar spray significantly improved the reduced efficiency of the oxygen-evolving complex (OEC), and PSII photoinhibition (Fv/Fm), which were caused by drought stress. Under moderate drought stress, foliar spray with 100 μM MT, compared with the water sprayed (WA) leaves, increased the non-photochemical quenching (NPQ) by 31%, at the growth irradiance (GI, 205 μmol photons m−2 s−1), and by 13% at a high irradiance (HI, 1000 μmol photons m−2 s−1). However, the lower NPQ increase at HI was demonstrated to be more effective in decreasing the singlet-excited oxygen (1O2) production at HI (−38%), in drought-stressed oregano plants sprayed with 100 μM MT, than the corresponding decrease in 1O2 production at the GI (−20%), both compared with the respective WA-sprayed leaves under moderate drought. The reduced 1O2 production resulted in a significant increase in the quantum yield of PSII photochemistry (ΦPSII), and the electron transport rate (ETR), in moderate drought-stressed plants sprayed with 100 μM MT, compared with WA-sprayed plants, but only at the HI (+27%). Our results suggest that the enhancement of PSII functionality, with 100 μM MT under moderate drought stress, was initiated by the NPQ mechanism, which decreased the 1O2 production and increased the fraction of open PSII reaction centers (qp), resulting in an increased ETR. © 2024 by the authors.Publication Open Access Life Cycle Assessment Analysis Based on Material Selection in Sustainable Airport Buildings(MDPI, 2024) UĞURAL, MEHMET NURETTİN; ÖZYILMAZ, MERVE RÜYA; Burgan, Halil IbrahimSustainable airport buildings aim to minimize environmental impacts through energy efficiency, water conservation, and waste management. This is achieved by employing green building materials and utilizing renewable energy sources to reduce their carbon footprint. In this study, life cycle assessment (LCA) was conducted to assess the environmental impacts of three main construction materials—concrete, steel, and wood—used in sustainable airport buildings. These materials were selected for their widespread use in eight different airport terminal buildings with sustainability certifications. The environmental impacts of these materials were calculated and compared using OpenLCA 1.9.0 software and the ECOinvent database, adhering to the standards set forth by the Environmental Product Declaration (EPD) initiative. The findings indicate that wood, as a construction material, has a significantly lower impact on global warming compared to steel and concrete, with a global warming potential (GWP) ratio of less than 60%. Steel, with a GWP of approximately 90% of that of concrete, also showed a lower impact than concrete. Additionally, other environmental impacts, such as stratospheric ozone depletion potential (ODP) and acidification potential (AP), were also examined, highlighting the trade-offs associated with each material. © 2024 by the authors.Publication Unknown 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, RezaThis 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.Publication Unknown Solid-Liquid Phase Equilibrium of the n-Nonane plus n-Undecane System for Low-Temperature Thermal Energy Storage(Springer/Plenum Publishers, 2024) Sequeira, Maria C. M.; Nikitin, Timur; Caetano, Fernando J. P.; Diogo, Herminio P.; Fareleira, Joao M. N. A.; FAUSTO, RUIThe current article presents an exploration of the solid-liquid phase diagram for a binary system comprising n-alkanes with an odd number of carbon atoms, specifically n-nonane (n-C-9) and n-undecane (n-C-11). This binary system exhibits promising characteristics for application as a phase change material (PCM) in low-temperature thermal energy storage (TES), due to the fusion temperatures of the individual components, thereby motivating an in-depth investigation of the solid-liquid phase diagram of their mixtures. The n-nonane (n-C-9) + n-undecane (n-C-11) solid-liquid phase equilibrium study herein reported includes the construction of the phase diagram using Differential Scanning Calorimetry (DSC) data, complemented with Hot-Stage Microscopy (HSM) and low-temperature Raman Spectroscopy results. From the DSC analysis, both the temperature and the enthalpy of solid-solid and solid-liquid transitions were obtained. The binary system n-C-9 + n-C-11 has evidenced a congruent melting solid solution at low temperatures. In particular, the blend with a molar composition x(undecane) = 0.10 shows to be a congruent melting solid solution with a melting point at 215.84 K and an enthalpy of fusion of 13.6 kJmol(-1). For this reason, this system has confirmed the initial signs to be a candidate with good potential to be applied as a PCM in low-temperature TES applications. This work aims not only to contribute to gather information on the solid-liquid phase equilibrium on the system n-C-9 + n-C-11, which presently are not available in the literature, but especially to obtain essential and practical information on the possibility to use this system as PCM at low temperatures. The solid-liquid phase diagram of the system n-C-9 + n-C-11 is being published for the first time, as far as the authors are aware.Publication Unknown Experimental Characterization and Finite Element Investigation of SiO2 Nanoparticles Reinforced Dental Resin Composite(Nature Portfolio, 2024) Jaleh, Babak; Kashfi, Mohammad; Mohazzab, Behnaz Feizi; Niaee, Morteza Shakhsi; Vafaee, Fariborz; Fakhri, Parisa; Golbedaghi, Reza; FAUSTO, RUIIn this study, a commercial dental resin was reinforced by SiO2 nanoparticles (NPs) with different concentrations to enhance its mechanical functionality. The material characterization and finite element analysis (FEA) have been performed to evaluate the mechanical properties. Wedge indentation and 3-point bending tests were conducted to assess the mechanical behavior of the prepared nanocomposites. The results revealed that the optimal content of NPs was achieved at 1% SiO2, resulting in a 35% increase in the indentation reaction force. Therefore, the sample containing 1% SiO2 NPs was considered for further tests. The morphology of selected sample was examined using field emission scanning electron microscopy (FE-SEM), revealing the homogeneous dispersion of SiO2 NPs with minimal agglomeration. X-ray diffraction (XRD) was employed to investigate the crystalline structure of the selected sample, indicating no change in the dental resin state upon adding SiO2 NPs. In the second part of the study, a novel approach called iterative FEA, supported by the experiment wedge indentation test, was used to determine the mechanical properties of the 1% SiO2-dental resin. Subsequently, the accurately determined material properties were assigned to a dental crown model to virtually investigate its behavior under oblique loading. The virtual test results demonstrated that most microcracks initiated from the top of the crown and extended through its thickness.Publication Unknown Optical and Electric Properties of the Organic-Inorganic Hybrid bis(2-amino-5-picolinium) Tetrachlorocobaltate(II) [(C6H9N2)2CoCl4](Elsevier, 2024) Ghoudi, A.; Chaabane I.; Naouari, Raja; Aydi A.; Oueslati A.; Dhahri E.; Costa B.F.O.; Nikitin T.; Paixão J.A.; FAUSTO, RUIOrganic-inorganic hybrid materials have garnered considerable interest due to their unique physical and chemical properties, enabling their use in diverse applications. This study explores the synthesis and characterization of the organic-inorganic hybrid compound (C6H9N2)2CoCl4. The compound was successfully synthesized via the slow evaporation method at room temperature. The X-ray diffraction on a single crystal indicated a monoclinic structure in the P21/c space group. Various analytical techniques were employed to ensure the material's high purity and to investigate its properties. Powder X-ray diffraction and SEM/EDX analysis confirmed the compound's crystalline structure and elemental composition. Raman spectroscopy provided insights into the vibrational characteristics. In contrast, UV-visible absorption and luminescence spectroscopy were used to explore its optical properties, indicating its potential as a semiconductor. The electrical and dielectric properties were studied using complex impedance spectroscopy (CIS), revealing significant frequency and temperature dependence. Additionally, Kohlrausch-Williams-Watts analysis was employed to examine the electric modulus, further elucidating the compound's non-Debye behavior. These methods collectively demonstrate the compound's potential applications in electronic and optical devices.Publication Unknown The Efficacy of Night Bracing in the Treatment of Adolescent İdiopathic Scoliosis: A Systematic Review(MDPI, 2024) Çolak, Tuğba Kuru; Dereli, Elif Elçin; Akçay, Burçin; APTİ, ADNAN; Maeso, Santiago LasaBackground/Objectives: The effectiveness of night braces alone or in combination with other treatments for adolescent idiopathic scoliosis remains unclear. This systematic review study aimed to review and analyze the available literature to determine whether night braces are an effective treatment for idiopathic scoliosis. Methods: A total of 162 databases, including Cochrane Library (reviews, protocols, trials), Web of Science, PubMed, Medline, Scopus, PEDro, CINAHL (EBSCO), Ovid and Google Scholar, were searched for published articles from inception to February 2024. The available literature was screened by the following terms: "scoliosis and night-time brace", "scoliosis and night brace", "scoliosis and part-time bracing", "scoliosis and Providence" and "scoliosis and Charleston". Results: Twenty studies were included; only one study was a randomized controlled trial, and most of the studies were retrospectively designed. Providence, Charleston and Boston braces were used as night braces. The Cobb angle was evaluated in all studies, and Cobb angle change after treatment and surgical treatment rates were the parameters that were evaluated the most. In one study, the angle of trunk rotation, quality of life, perception of spinal appearance, and physical activity level were measured. In one study, sagittal plane assessments were performed in addition to the Cobb angle. Conclusions: The results of this review suggest that there is no evidence to support the use of night braces in the treatment of adolescent idiopathic scoliosis. Randomized controlled trials with a well-designed methodology are needed to determine the efficacy of night braces.Publication Unknown 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, RUIThe 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.Publication Unknown The ROY Family's Growing Palette: Insights Into Recent Compound Additions and Color Range Expansion - A Short Review(Elsevier, 2024) Nogueira, Bernardo A.; FAUSTO, RUIThe ROY (systematic name: 5-methyl-2-[(2-nitrophenyl)amino]-3-thiophene-carbonitrile) molecule family stands as the most renowned group of color polymorphic organic compounds. This article offers a concise overview of the main structural characteristics of the 13 known polymorphs of ROY, systematizing their diverse colors in a context where recent data (2022-2024) obtained for novel members of the family are also taken into account, in particular information extracted from our own studies on AcROY, ROY-ol and ROY-CAM. The new findings have extended the spectrum of ROY-based polymorphs' colors to include burgundy and, notably, green tones.Publication Unknown Photochemical Generation and Characterization of C-Aminophenyl-Nitrilimines: Insights on Their Bond-Shift Isomers by Matrix-Isolation IR Spectroscopy and Density Functional Theory Calculations(MDPI, 2024) Jesus, A. J. Lopes; Nunes, Claudio M.; Ferreira, Gil A.; Keyvan, Kiarash; FAUSTO, RUIThe intriguing ability of C-phenyl-nitrilimine to co-exist as allenic and propargylic bond-shift isomers motivated us to investigate how substituents in the phenyl ring influence this behavior. Building on our previous work on the meta- and para-OH substitution, here we extended this investigation to explore the effect of the NH2 substitution. For this purpose, C-(4-aminophenyl)- and C-(3-aminophenyl)-nitrilimines were photogenerated in an argon matrix at 15 K by narrowband UV-light irradiation (lambda = 230 nm) of 5-(4-aminophenyl)- and 5-(3-aminophenyl)-tetrazole, respectively. The produced nitrilimines were further photoisomerized to carbodiimides via 1H-diazirines by irradiations at longer wavelengths (lambda = 380 or 330 nm). Combining IR spectroscopic measurements and DFT calculations, it was found that the para-NH2-substituted nitrilimine exists as a single isomeric structure with a predominant allenic character. In contrast, the meta-NH2-substituted nitrilimine coexists as two bond-shift isomers characterized by propargylic and allenic structures. To gain further understanding of the effects of phenyl substitution on the bond-shift isomerism of the nitrilimine fragment, we compared geometric and charge distribution data derived from theoretical calculations performed for C-phenyl-nitrilimine with those performed for the derivatives resulting from NH2 (electron-donating group) and NO2 (electron-withdrawing group) phenyl substitutions.Publication Restricted Molecular Docking and Molecular Dynamics Studies of Glu-Glu-Arg, Glu-Pro-Arg, and Pro-Arg-Pro Tripeptides to Reveal Their Anticancer and Antiviral Potentials(Wiley - VCH Verlag GmbH, 2024) Yılmaz, Gözde; Çelik, Sefa; Özel, Ayşen Erbölükbaş; AKYÜZ, SEVİMBioactive peptides have been emerging as drug candidates with increasing importance in the last few decades. In this study, to evaluate the anticancer and antiviral properties of EER (Glu-Glu-Arg), EPR (Glu-Pro-Arg), and PRP (Pro-Arg-Pro) tripeptides, firstly their conformation preferences were searched, and the most stable optimized structure of each tripeptide was determined, using the molecular mechanics force field (MMFF) method and the Spartan06 program. Afterwards, each tripeptide was docked to SARS-CoV-2 spike protein receptor-binding domain (6M0J), SARS-CoV-2 main protease (6M03, 6LU7), spike glycoprotein (6VXX), DNA (1BNA), integrins (4WK0, 3ZDX, 1JV2) and epidermal growth factor receptor tyrosine kinase (4HJO). Moreover, molecular dynamics (MD) simulations were performed to validate the stability of the EER, EPR and PRP tripeptides docked to SARS-CoV-2 main protease, MPro (6M03) and epidermal growth factor receptor tyrosine kinase (4HJO) within 100 ns time scale and ligand-receptor interactions were evaluated. The metrics root-mean-square deviation, root-mean-square fluctuation, intermolecular hydrogen bonding, and radius of gyration revealed that the EER, EPR, and PRP tripeptides form energetically stable complexes with the target proteins. The binding free energies were calculated by the combination of Molecular Mechanics/Generalized Born Surface Area (MM/GBSA) and Molecular Mechanics/Poisson-Boltzmann Surface Area (MM-PBSA) methods (MM/PB(GB)SA). Principal Component Analysis on MD data was performed to evaluate the energy and structural information of the tripeptide-protein complexes. Additionally, in-silico structure-based pharmacological predictions were made and the anticancer and antibacterial activities of the tripeptides were predicted.Publication Open Access The Impact of Green Business Ethics and Green Financing on Sustainable Business Performance of Industries in Türkiye: The Mediating Role of Corporate Social Responsibility(MDPI, 2024) Alay, Hazal Koray; Keskin, Abdulkadir; Şen, Gülaçtı; Kayalıdereden, Didem; Berber, Şayan; MERİ TAKSİ, DEVECİYANThe purpose of this research is to understand the relationship between green business ethics, green finance, and sustainable business performance, and to evaluate the role of corporate social responsibility (CSR) in this relationship. The impact of the damage inflicted on nature's functioning order is being felt much more strongly today. In light of these realities, companies must emphasize sustainability principles not just out of financial concerns but as a result of corporate social responsibility. In this context, focusing on the role of corporate social responsibility in sustainable business performance is the main goal of this research. Quantitative research methods, specifically the cross-sectional survey method, were employed for data collection and analysis. For this purpose, a convenience sampling method was used to select 427 white-collar employees working in industries operating in T & uuml;rkiye as the sample for this study. The data collected through surveys were analyzed using the AMOS 24 statistical program. The findings underscore that green business ethics and green finance have a significant impact on corporate social responsibility and sustainable business performance. Additionally, it was determined that corporate social responsibility plays an intermediary role in shaping sustainable business performance. These findings are expected to provide an important foundation that can guide both employees and managers in developing awareness about green policies and sustainability, emphasizing the importance of green policies in working life.Publication Restricted Geometric Properties of Starlikeness Involving Hyperbolic Cosine Function(Korean Mathematical Society, 2024) Ahuja, Om P.; ÇETİNKAYA, ASENA; Kumar, SushilIn this paper, we investigate some geometric properties of starlikeness connected with the hyperbolic cosine functions defined in the open unit disk. In particular, for the class of such starlike hyperbolic cosine functions, we determine the lower bounds of partial sums, BriotBouquet differential subordination associated with Bernardi integral operator, and bounds on some third Hankel determinants containing initial coefficients.Publication Restricted Residual Gait Deviations in Children Treated by Medial Open Reduction for Developmental Dysplasia of the Hip at Long-Term Follow-up: A Comparison With Healthy Controls(Springer, 2024) Demirel, Mehmet; EVRENDİLEK, HALENUR; AKALAN, NAZİF EKİN; Bilgili, Fuat; Meric, Emre; Kuchimov, Shavkat; ÖNERGE, KÜBRAPurpose This study aimed to analyze and compare gait patterns and deviations at long-term follow-up in children who received medial open reduction (MOR) before 18 months for unilateral or bilateral hip developmental dysplasia (DDH). Methods A retrospective chart review was conducted on children who underwent MOR. The study population was divided into two groups: the unilateral group, including unilateral (five children with unilateral) and bilateral (five children with bilateral DDH). Ten healthy children were recruited for the control group. Spatiotemporal, kinematic, stiff-knee gait (SKG), and kinetic gait characteristics were analyzed. Results Stance time was significantly shorter in both the unilateral (median [IQR]; 590 ms, [560.0-612.5] and bilateral (575 ms, [550-637.5]) groups than in the control group (650, [602.5-677.5]) (p < 0.001), whereas swing time did not differ substantially (p = 0.065) There was no considerable difference in the mean knee flexion at swing between the unilateral (31.6 degrees, [30-36]) and control (30.11 degrees, [27.8-33.6] groups (p > 0.05), but the bilateral group (28.5 degrees, [24.9-32.1]) showed the lower values than the other groups (p < 0.001 for bilateral vs unilateral group; p = 0.008 bilateral vs unilateral group). All the SKG parameters significantly differed among the groups in multi-group comparisons (p < 0.001 for each parameter). Three children had borderline SKG, and two had not-stiff limbs in the unilateral group. In the bilateral group, four children had stiff limbs, and one had borderline SKG. Most kinetic gait parameters were not statistically different between groups (p > 0.05). Conclusion This study has revealed notable deviations in gait patterns of children with DDH treated by MOR at long-term follow-up compared to healthy children's gait. MOR could negatively affect pelvic motion during gait due to impaired functions of the iliopsoas and adductor muscles, and SKG can be encountered secondary to iliopsoas weakness.