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Synthesis, morphology, nonlinear optical properties, and antiviral molecular docking of a hybrid phosphate
No full textThe organic–inorganic hybrid salt 4-methylanilinium dihydrogen phosphate (4-MADHP), formulated as (C7H10N+)(H2PO4−), was synthesized and thoroughly characterized to investigate its structural, electronic, and nonlinear optical properties. Single-crystal X-ray diffraction combined with Hirshfeld surface revealed a robust hydrogen-bonding network, primarily involving N–H···O and O–H···O interactions, which play a crucial role in stabilizing the hybrid framework. Two- and three-dimensional fingerprint plots indicated that O···H, H···H, and H···C interactions contribute 42.20 %, 39.20 %, and 18.00 %, respectively, to the overall intermolecular contacts. Potential energy surface (PES) scans were performed to evaluate conformational stability, while density functional theory (DFT) and MP2 calculations using the 6-311+G(d,p) basis set provided detailed insights into the electronic structure. The HOMO–LUMO energy gap was calculated to be 5.73 eV, further supported by molecular electrostatic potential (MEP) mapping and Mulliken charge analysis for assessing chemical reactivity. Nonlinear optical (NLO) properties, including second-harmonic generation (SHG) tensor calculations, confirmed the compound's potential for photonic applications. Additionally, topological analyses (ELF, LOL, RDG) clarified the electronic distribution and highlighted the significance of the (020) crystallographic plane (dhkl = 12.323 Å, surface area = 76.864 Å2). Molecular docking studies against the SARS-CoV-2 spike protein suggested potential antiviral activity, positioning 4-MADHP as a promising candidate for both optoelectronic and biomedical applications
Quantum dot thermoelectric under the effect of Rashba spin-orbit and Majorana bound states
No full textIn this paper, we study the effect of a Rashba spin–orbit coupling (RSOC) on a quantum dot (QD) that contains Majorana-bound states (MBS). Indeed, the QD exhibits the Zeeman splitting in its energy levels upon the application of an external magnetic field. The QD is basically connected to two ferromagnetic leads using two tunneling processes, namely conserving and non-conserving electron spin by means of spin flip of tunneling electrons, respectively. Moreover, by using the non-equilibrium Green's function technique in the linear regime, we analyze in detail the charge and heat currents of the proposed system. Our results indicate that the electrical conductance spectrum exhibits asymmetric Fano resonances, arising from the quantum interference between the direct transmission through the QD and indirect path via the MBSs, which reflects the presence of MBSs in the system. Moreover, we demonstrate that the RSOC enhances significantly the thermoelectric response, particularly when the MBSs are hybridized. This enhancement is reinforced by increasing the temperature. Hence, one can conclude that the effect of RSOC in a system containing MBS provides new perspectives for probing topological states and optimizing nanoscale thermoelectric devices
Relationship Between Metabolic Parameters and Asphericity Derived from 18F-FDG PET/CT and Stage in Small Cell Lung Cancer
No full textIncorporation of madımak (Polygonum cognatum Meissn.) leaf powder into gluten-free bread formulations: Evaluation of their nutritional, antidiabetic, color, bioactive, textural, and sensory properties
No full textBACKGROUND: This study aimed to develop gluten-free bread from chickpea flour by incorporation of varying levels (0 (B-C), 2.5 (B-1), 5 (B-2), and 10 g kg−1 (B-3)) of madımak leaf powder (MLP), and to investigate its effect on physicochemical and bioactive properties, glycemic index, texture, and sensory attributes. RESULTS: Moisture ranged from 229 (B-3) to 244 g kg−1 (control), while ash content increased with MLP, reaching 47 g kg−1 in B-3 compared to 15.5 g kg−1 in the control. Fat and protein contents decreased slightly from 10.1 and 188.2 g kg−1, respectively while starch remained stable (398.2–405.3 g kg−1). Total dietary fiber increased from 3.22 (control) to 15.11 g 100 g−1 (B-3), driven by rises in insoluble (1.36–11.45 g 100 g−1) and soluble fiber (1.87–36.5 g 100 g−1). The hydrolysis index and predicted glycemic index decreased by 35.54% and 32.66% (B-3), respectively. MLP extract demonstrated inhibitory activity against α-amylase and α-glucosidase with IC50 values of 42.31 and 39.71 μg mL−1. Bioactive analysis demonstrated increases in total phenolics (1.08–4.82 mg GAE g−1), ABTS (2,2'-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid) (2.17–23.13 mg TE g−1), and FRAP (ferric reducing antioxidant power) activities (16.27–90.05 μmol Fe2+ g−1). L*, a*, and b* values decreased with MLP content and hardness decreased from 379.38 g (control) to 247.04 g (B-3). Sensory analysis revealed no adverse effect on overall acceptability. CONCLUSION: MLP could be incorporated into chickpea flour-based gluten-free breads up to 100 g kg−1, providing enhanced dietary fiber, antioxidant capacity, and glycemic properties. © 2025 Society of Chemical Industry
Design, synthesis, DNA, and BSA-binding of 5-mercapto-1,3,4-thiadiazol and 5-methylisoxazol derivatives: DFT, Molecular dockings, ADMET, and drug-likeness profiles
No full textA new series of 5-mercapto-1,3,4-thiadiazol (SH-2NBA, SH-3NBA, and SH-4NBA), and 5-methylisoxazol (OX-2NBA, OX-3NBA, and OX-4NBA) bearing mercapto or methyl moieties were synthesized by the reaction of 2,3,4-nitrobenzoyl chloride with 5-amino-1,3,4-thiadiazole-2-thiol and 3-amino-5-methylisoxazole in the presence of toluene-TEA. Their structures were characterized with 1H NMR, 13C NMR, UV, and FT-IR. These compounds possess a broad variety of functional activities and have become the subject of considerable growing interest for designing synthesis. The quantum mechanical computations were performed at B3LYP/6–311G** level in both the gas and DMSO simulation environments, for structural and spectroscopic confirmation, then evaluation of the chemical reactivity behavior of the thiadiazol and oxazol isomers. The solubility in octanol and water, ADMET, and drug-likeness properties were elucidated to predict the possible pharmacokinetic profiles, drug-likeness properties, and bioavailability indexes, which would provide a deep insight into early-stage drug-design works. Additionally, BSA binding and DNA binding properties of the molecules were evaluated using spectrophotometric methods. BSA binding properties were analyzed by the Stern-Volmer method, while DNA binding analyses were performed by the Benesi-Hildebrand method. Additionally, the details of both BSA and DNA binding properties were evaluated using molecular docking methods
Computational Insights Into Melanin-Cu3/Ni3/Fe3/Zn3 Interactions for Sensing and Biomedical Applications
No full textIn this study, the interaction between melanin and transition-metal nanoclusters (Cu3, Ni3, Fe3, and Zn3) is systematically examined using density functional theory to assess their potential for sensing and biomedical applications. Multiple adsorption configurations are explored to elucidate the strength, nature, and electronic consequences of melanin-metal binding. The results reveal a pronounced metal-dependent interaction pattern, with Fe3 and Cu3 nanoclusters exhibiting substantially stronger adsorption than Ni3 and Zn3. Notably, the Fe3-D4 and Cu3-D4 configurations display the highest adsorption energies of −116.94 and −82.46 kcal mol−1, respectively, indicative of strong and spontaneous chemisorption. These interactions are primarily governed by coordination between metal atoms and carbonyl oxygen sites of melanin, accompanied by significant charge transfer and electronic redistribution. Conceptual DFT descriptors further confirm that the most strongly bound complexes exhibit enhanced stability, consistent with the maximum hardness and minimum electrophilicity principles. In contrast, Zn3 clusters show comparatively weak adsorption and minimal electronic response. Overall, this work provides clear theoretical evidence that Fe3 and Cu3 nanoclusters are promising candidates for melanin-based nanocarrier and sensing platforms, offering valuable insight into the rational design of metal-biomolecule hybrid systems
From Zero Divisor Graphs to Topological Indices: A structural Study of Semigroup Derived Graphs
No full textPsychological Dating Violence, Self-Compassion, and Depression in Turkish Women: Validation of the PDV-Q
No full textThis study validated the Psychological Dating Violence Questionnaire (PDV-Q) among Turkish women and examined relationships between psychological dating violence, self-compassion, and depressive symptoms. A total of 516 Turkish women aged 19–27 completed online surveys. The PDV-Q demonstrated good validity and reliability (α=.89). Psychological dating violence negatively correlated with self-compassion (r= −0.31, p<.001) and positively correlated with depressive symptoms (r=.45, p<.001). Self-compassion significantly mediated the relationship between psychological dating violence and depressive symptoms (β=.045, p<.001). Findings highlight the importance of self-compassion interventions for mitigating the impact of psychological dating violence on women’s mental health.</p
A new application of FAAS: Enhanced selective extraction of triclosan in hospital influents/effluents and cosmetics by mixed surfactant Brij 35-CTAB based on UA-CPE with CT-sensitive chlorpromazine-Cu(II)-NaCl ion-pair formation
No full textA simple, rapid, and synergistically enhanced ultrasound-assisted cloud point extraction (UA-CPE) method is proposed for the selective extraction and indirect determination of triclosan (TCS) by flame atomic absorption spectrometry (FAAS). Triclosan from 35 mL of sample solution was readily and reversibly converted into a charge-transfer (CT) sensitive ion-pair complex, (CPZ)n × n[CuCl₂], upon addition of Cu(II) (0.25 mg L−1) as a result of excited-state proton-coupled electron transfer (ES-PCET) among reagents, including TCS, at pH 5.0. Subsequently, Brij 35 (alkylpoly(ethylene glycol) ether) and CTAB (cetyltrimethylammonium bromide), the mixed nonionic/ionic surfactants, were synergistically introduced and the solution was heated to 50 °C. At this stage, two distinct phases were produced, and the ion-pair complex migrated into the mixed micellar phase of Brij 35 and the sensitivity-enhancing CTAB in the presence of NaCl, which acted as both a complexing and salting-out agent through ES-PCET between TCS/CTAB and chlorpromazine (CPZ)/Cu(II) pairs. The mixed micellar phase was separated and diluted to 700 μL with methanol to enable aspiration into the FAAS nebulizer. The Cu content in the micellar phase, linearly proportional to the TCS concentration in the sample, was measured by FAAS at 324.8 nm. Parameters influencing extraction efficiency were optimized. Under optimum conditions, preconcentration and sensitivity enhancement factors of 50 and 32.7-fold, respectively, were achieved within a linear range of 0.7–70 μg L−1, with a detection limit of 0.195 μg L−1 and a relative standard deviation (RSD) below 7.2 %. The method was successfully applied to wastewater and personal care product analyses, and accuracy was statistically validated using two calibration curves to control matrix effects
Multifunctional nickel (II) phthalocyanines with oxygen-bridged substituents: Synthesis, biological evaluation, and computational studies
No full textIn this study, novel nickel (II) phthalocyanines bearing functional groups with different atoms such as fluorine, sulfur, and oxygen, connected by oxygen bridges at their peripheral positions, were synthesized and characterized. The singlet oxygen generation, antioxidant, antibacterial activities, and cytotoxicity of the phthalocyanines (1a-4a) were systematically evaluated. The synthesized phthalocyanines exhibited solvent-dependent singlet oxygen generation, highlighting their potential as photosensitizers and providing valuable insights into their photochemical properties. Among the molecules, (1a) showed the highest reducing power activity, while (3a) displayed the strongest DPPH radical scavenging activity. Importantly, none of the studied molecules demonstrated toxicity toward HEK-293 cells, and all synthesized molecules showed antibacteriel activity against S. aureus. Furthermore, Gaussian computational studies were performed at the B3LYP, HF, and M062X levels with the 6–31++g(d,p) basis set. Molecular docking analyses were also carried out against zinc superoxide dismutase protein (PDB ID: 1CB4), Human peroxiredoxin 5 protein (PDB ID: 1H2D), and FabH Inhibitors proteins (PDB ID: 4Z8D)