Acta Chimica Slovenica最新文献

Reaction of 2-(2,4-dichlorobenzydene)hydrazine-1-carbothioamide (L), triphenylphosphine with cuprous chloride, cuprous bromide and cuprous iodide, respectively, under the nitrogen atmosphere, afforded three new copper(I) complexes [CuClL(Ph3P)2]∙MeCN (1), [CuBrL(Ph3P)2]∙0.5EtOEt (2) and [CuIL(Ph3P)2] (3). The complexes have been characterized by means of single crystal X-ray crystallography and XPS. The ligand L in its neutral form coordinates to the Cu ion via S atom. The Cu atom in each complex is coordinated by one L, two PPh3 and one halide ligands, to form tetrahedral coordination. The XPS results are shown that the chemical valence state of copper in the product is +1. The complexes were evaluated for their urease inhibitory activity, and gave satisfactory results (IC50 = 13-19 μmol L-1).

The presented work deals with the combined effect of cobalt(II) acetylacetonate Co(acac)2 and the anionic surfactant sodium dodecyl sulfate (SDS) on the oxidation of ethylbenzene. This combination forms a new catalytic system for the decomposition of hydroperoxide ROOH operating in the absence of oxygen. SDS taken alone promotes the decomposition of ROOH into phenol and acetaldehyde, and Co(acac)2 into methylphenylcarbinol and acetophenonone. The nature and scale of the influence of microheterogeneity and kinetic heterogeneity of the medium on the kinetics and mechanism of ethylbenzene oxidation and the decomposition of ethylbenzenehydro-peroxide in the presence of the above combinations was studied. Using this example, it has been established that the catalysis of the decomposition of hydroperoxide in the presence of combinations of sodium dodecyl sulfate with acetylacetonate cobalt is associated with their colloidal feature leading to the formation of aggregates of the surface active substance and hydroperoxide, such as reverse micelles, which facilitate the cleavage of the peroxide bond.

In this study, quantum chemistry computational methods were used to theoretically determine and experimentally verify the antibacterial activity of functionalized carbon nanotube (CNT) surfaces. CNTs with 2-2.5% -COOH ends were chemically treated via amidation, acylation, and esterification. TEM, FESEM-EDX, XRD, and FT-IR analyses were performed. Antibacterial activity was evaluated using MIC and disk diffusion methods. Density functional theory (B3LYP/6-31+G(d,p)) optimized the structures, and HOMO-LUMO energies, chemical parameters, and molecular volumes were calculated to predict antibacterial properties. Finally, docking studies assessed VA1, VA2, and VA3 as antibacterial agents. Results showed that CNT-CO-NH-C6H6 (VA2) exhibited antibacterial activity. (I: ionization potential, A: electron affinity, ΔE: energy gap, χ: electronegativity, σ: molecular softness, η: hardness, ω: electrophilic index, ε: nucleophilic index, μ: chemical potential).

Five imine derivatives were subsequently synthesized by condensation of 4,4'-sulfonyldianiline with substituted aromatic aldehyde or ketone in the presence of p-TsOH/EtOH. They are namely 4,4'-sulfonylbis(N-(2,4-dinitrobenzylidene)aniline) (C1), 4,4'-(4,4'-sulfonylbis(4,1-phenylene)bis(azan-1-yl-1-ylidene)bis(methan-1-yl-1-ylidene)dibenzaldehyde (C2), 4,4'-sulfonylbis(N-(1-(pyridin-2-yl)ethylidene)aniline) (C3), 4,4'-sulfonylbis(N-(1-(thiophen-2-yl)ethylidene)aniline) (C4), and 4,4'-sulfonylbis(N-(1-(furan-2-yl)ethylidene)aniline) (C5), with very good yields. The structure of the synthesized imine derivatives C1-C5 was investigated by various spectroscopic techniques (FTIR, 1H NMR, and mass spectroscopy). The photophysical properties of the synthesized derivatives C1-C5 were examined using fluorescence and UV-Vis spectroscopy. These compounds exhibit distinct emission and absorption profiles governed by their electronic structures, conjugation, and molecular reorganization.

Alzheimer's disease (AD), a neurological disorder with increasing prevalence worldwide, presents a significant challenge to the medical community. The molecular mechanism underpinning its neuropathology is still wholly unexplained. Recent investigations have focused on the role of the protein aggregatin (AP), encoded by FAM222A, in amyloid-beta (Aβ) aggregation via its N-terminal Aβ binding domain. The current study aims to characterize the interaction mechanisms between the AP and Aβ (1-42 and 1-28) peptides using all-atom molecular dynamics (MD) simulations. The objective is to assess whether AP is a stabilizing scaffold in Aβ peptide aggregation, validate docking outcomes from previous studies, and compare the stability and interaction profiles of different Aβ isoforms. Aβ (1-42, 1-28) peptides were converted from the α-helix to the β-sheet form to inquire better-docked formation with the AP. The selected docking poses from our previous study and the four top scoring from HADDOCK were implemented in MD simulations, resulting in relatively stable complexes as indicated by consistent RMSD/RMSF trends without major structural disruptions. However, no binding free energy or interaction network analysis was conducted, and the conclusions are thus limited to structural stability observations. Our calculations hold accurate points for further experimental AD research on designing and developing the relevant protein-peptide interactions.

Ceftazidime-Avibactam (CAZ-AVI) has demonstrated good efficacy in treating pneumonia. Currently, research on CAZ-AVI is primarily focused on its direct antibacterial effects, while exploration of its potential host targets remains relatively limited. In light of this, our study innovatively employs a research strategy that integrates network pharmacology and computer-aided drug design to systematically explore the potential host targets of CAZ-AVI. We identified 141 intersecting targets in CAZ-AVI-treated pneumonia, with key targets including Epidermal Growth Factor Receptor (EGFR), Src Proto-Oncogene (SRC), Signal Transducer and Activator of Transcription 3 (STAT3), Heat Shock Protein 90 Alpha Family Class A Member 1 (HSP90AA1), Caspase 3 (CASP3) and Nuclear Factor Kappa B Subunit 1 (NFKB1). By inhibiting or activating these target proteins, CAZ-AVI plays a significant regulatory role in cell proliferation, apoptosis, signal transduction, and immune responses. Our experimental results further confirmed that the compound possesses activities in inhibiting cell proliferation and promoting apoptosis. CAZ-AVI can correct cellular dysfunction and optimize immune responses, thereby providing new strategies and insights for the treatment of pneumonia.

Helicobacter pylori is a Gram-negative bacteria responsible for gastrointestinal disorders, including chronic gastritis and potentially life-threatening conditions like gastric cancer. To manage these adverse outcomes, inhibiting the urease enzyme emerges as a promising strategy. A concise set of cyclopentyl-bearing N-acylthioureas 4a-j was synthesized, characterized and assessed for their ability to inhibit urease enzyme. All the tested compounds exhibited urease inhibitory activities, displaying superior enzyme inhibition when compared to the standard, thiourea (IC50 values 23.00 ± 0.03 μM). 4a and 4b exhibited the highest inhibitory efficacy with IC50 values of 2.21 ± 0.62 and 3.92 ± 0.59 μM, respectively. Both compounds demonstrated ≈10- and ≈6-folds superior inhibition than standard inhibitor, respectively. Moreover, molecular docking investigations revealed crucial interactions between potent ligands and active site residues. Molecular dynamics simulations and ADME properties revealed ligand-protein stability and druglikeness behavior of potent leads paving the way for treatment for gastritis.

Traditional chemistry education often struggles to engage students due to abstract content and limited contextual relevance. This study explores the impact of a non-formal forensic chemistry module (NFFCM) designed to foster chemical literacy among 13-year-old students through context-based, inquiry-oriented, and student-centred learning. The module included hands-on, problem-driven activities in forensic scenarios, assessed with a mixed-methods pre-post design. Results indicated significant gains in chemical literacy, supported by logical reasoning, self-concept, and motivation. Both situational and individual interest increased, highlighting motivational engagement. Qualitative data emphasized three key pedagogical features: narrative-driven inquiry, active experimentation, and collaborative group work. Students worked safely and independently, applying results to solve the forensic case. Findings suggest that well-structured, open non-formal modules can complement formal education by fostering chemical literacy, deepening conceptual understanding, and enhancing student engagement.

This study explores the viability of using camel bones, an abundant by-product in North Africa and the Middle East, as a novel source of fat for biodiesel production. A moist-heat extraction process using a pressure cooker was employed to extract fat from both hollow and flat bones. The initial phase of the study optimized temperature (40-100 °C) and duration (0.5-5 hours) using ordinary water, confirming that fat yield increased with both parameters. A subsequent phase significantly enhanced extraction efficiency by introducing two key optimizations: grinding the bones to increase surface area and using distilled water to eliminate ionic interference. This approach achieved a peak yield of 26.69% (by bone mass) for hollow bones at 100 °C after 6 hours. Compositional analysis indicated a predominance of saturated fatty acids. The findings confirm that camel bones are a promising fat source for industrial applications, such as biodiesel production via transesterification, with an optimal extraction window of 3 to 5 hours identified for an efficient process.