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Butyrylcholinesterase (BuChE) must be considered a critical target for effective Alzheimer's disease (AD) therapy. This investigation utilises in silico techniques to assess the cholinesterase inhibition profiles of a series of 32 Schiff base–derived azetidinone heterocycles. The program Schrödinger was used to perform in silico procedures, including docking, MMGBSA, molecular dynamics (MD) simulation and pharmacophore modelling investigations. Compounds A28, A26 and A27 exhibited exceptional docking scores against butyrylcholinesterase, and MMGBSA calculations assessed further binding energy. Meanwhile, the stability of the A28, A26 and A27 complexes with 6SAM was evaluated through MD simulations, which confirmed that the A28_6SAM complex exhibited greater stability than the others, thereby supporting the overall stability of the ligand–target interactions. According to the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies, compound A28 was determined to be electrically stable in density functional theory (DFT) investigations. Analysis of pharmacophore modelling revealed structural elements necessary for inhibition. These results demonstrate the potential of azetidinone heterocycles as potent butyrylcholinesterase inhibitors. All compounds were predicted to have anti-Alzheimer potential using the prediction of activity spectra for substances (PASS) algorithm. After evaluating additional expected targets for A28, reverse docking with these newly anticipated targets was also done for confirmation. These findings underscore the utility of in silico methodologies in the rational design and identification of novel butyrylcholinesterase inhibitors as prospective healing agents for AD.

The increasing scarcity of water and energy resources presents substantial challenges to social development. Photocatalytic technology has emerged as a promising solution, capable of degrading water pollutants while utilizing solar energy. However, existing photocatalytic systems encounter limitations, including high costs, low efficiency, potential secondary pollution, and limited stability. In this study, a novel ternary composite photocatalyst, UiO-66/ZIF-8/AgI, incorporating a dual Type-Z heterojunction, was successfully synthesized using solvothermal and precipitation methods. The catalyst was evaluated for its ability to degrade tetracycline (TC) (50 mL, 20 mg/L) under visible light (λ > 420 nm). When the AgI mass ratio reached 30%, the photocatalytic efficiency peaked at 97.7%, surpassing all other catalysts tested. This remarkable performance is attributed to the high surface area, improved charge carrier separation and transfer efficiency, and extensive visible light absorption range of the catalyst, as confirmed by comprehensive characterization. Superoxide radicals (•O₂⁻) and holes (h⁺) were identified as the main active species responsible for degradation through radical trapping experiments and EPR analysis. The optimized 30%-UZA composite demonstrated excellent TC degradation, introducing a new approach for designing visible light-driven photocatalysts that are both efficient and stable.

Pharmaceutical pollutants pose a significant environmental threat due to their persistence in water bodies and potential ecological hazards. This study explores the adsorption and sensing capabilities of titanium porphyrin (TP) and its carboxyphenyl-functionalized derivative (TCP) for removing four pharmaceutical drugs: 5-fluorouracil (5-FU), metronidazole (MNZ), flutamide (FLU), and favipiravir (FVR). Using Density Functional Theory (DFT) calculations, key adsorption parameters, such as adsorption energy, charge transfer, and electronic structure modifications, were analyzed to understand drug-adsorbent interactions. The results demonstrate that both TP and TCP exhibit strong adsorption affinities, with TCP showing enhanced performance as the functional groups facilitate additional interactions between the drug and the porphyrin system. Quantum theory of atoms in molecules (QTAIM) and non-covalent interaction (NCI) analysis confirm the presence of significant charge redistribution and stabilizing interactions. Moreover, solvation studies confirm the stability and efficiency of TP and TCP in aqueous environments, reinforcing its potential as a promising adsorbent for pharmaceutical pollutants. The observed red shift in absorbance spectra for all investigated drugs by applying the TD-DFT approach corroborate the sensing performance of TP and its functionalized derivative.

This work demonstrates a copper-catalyzed three-component sulfenylation transformation of imidazopyridines at the C-3 position. Xanthogenate was explored as a thiol surrogate in this reaction owing to its merits. Over 30 diversely substituted products incorporating various functional groups were synthesized in moderate to good yields. Notably, this method features operational simplicity, avoids complex catalytic systems, and has been successfully scaled up to the gram level without compromise in efficiency.

Three new compounds, kouytchin A (1), kouytchin B (2), and 2,4,5,10-tetramethoxydibenzo[1,4]dioxin (3), along with nine known compounds (4-12), were isolated and purified from the ethyl acetate extract of Hypericum kouytchense H Lév. The known compounds were identified as uraloidin A (4), uralione D (5), biyoulactones B (6), xanthone derivatives (7-11), and 3-hydroxy-1,4,7-trimethoxydibenzofuran (12). The structures of new compounds were elucidated based on comprehensive spectroscopic analysis, including 1D NMR (¹H, ¹³C and DEPT), 2D NMR (HMBC, COSY and HSQC), HRMS, and electronic circular dichroism (ECD). Furthermore, compounds 4 and 5 exhibited potent cytotoxic activity against the gastric cancer cell MKN-45, with half-maximal inhibitory concentration (IC₅₀) values of 16.00 ± 0.86 µM and 18.47 ± 0.95 µM, respectively. These findings enrich the phytochemical knowledge of H. kouytchense and highlight the potential of its constituents as leads for anticancer drug discovery.

Recently, there has been growing interest in inorganic halide perovskites as a reliable and clean alternative to lead-based hybrid perovskites. However, the fact that there is still a limited comprehensive first-principles study about $$$$ (A = P, As, Sb; X = Cl, Br) compounds hinders their exploring them for photovoltaic and thermoelectric applications. To address this gap, the present work aims to systematically study the structural, electronic, optical, and thermoelectric properties of $$$$ perovskites to identify possible sustainable energy solutions by replacing lead with other elements. Density functional theory (DFT) within the full-potential linearized augmented plane wave plus local orbitals (FP-LAPW+lo) method was implemented in the WIEN2k code. The Perdew–Burke–Ernzerhof generalized gradient approximation (PBE-GGA) and the modified Becke–Johnson (mBJ) potential were used to produce accurate electronic and optical results, respectively, while thermoelectric properties were studied using Boltzmann transport theory via the BoltzTraP code. All $$$$ compounds crystallize in a cubic Pm-3m structure and have direct bandgaps at the $$ point, making them suitable for UV–visible light absorption. Optical investigation showed large absorption peaks for $$$$, while thermoelectric calculations showed $$$$ with the highest power factor in both p-type and n-type regions. These results revealed a correlated optoelectronic behavior and thermoelectric response throughout this series. In summary, $$$$ perovskites exhibit complementary optical and thermoelectric properties, making them potential candidates for future optoelectronic and sustainable energy alternatives.

This study reports the phytochemical composition and multifunctional biological activities of Astragalus lusitanicus Lam. subsp. orientalis. Ethanol and water extracts were prepared using ultrasonic-assisted extraction and evaluated for total phenolic and flavonoid contents, as well as their antioxidant, antimicrobial, and enzyme inhibitory properties. LC–ESI–MS/MS analysis revealed major phenolic constituents, including hesperidin, caffeic acid, protocatechuic acid, and quercetin. The water extract exhibited higher total phenolic (40.36 mg GAE/g) and flavonoid (12.39 mg RE/g) levels, correlating with superior antioxidant performance in 2,2-diphenyl-1-picrylhydrazyl (DPPH), 2,2′-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid) (ABTS), ferric reducing antioxidant power (FRAP), and cupric ion reducing antioxidant capacity (CUPRAC) assays. In contrast, the ethanol extract demonstrated stronger inhibitory effects against acetylcholinesterase, tyrosinase, and α-amylase. Antimicrobial assays (disc diffusion and broth microdilution) showed that the ethanol extract exhibited significant activity against Pseudomonas aeruginosa, Klebsiella pneumoniae, and Listeria monocytogenes, while the water extract displayed moderate inhibition. These findings show that the extracts display measurable in vitro antioxidant, antimicrobial, and enzyme inhibitory activities. The combined presence of various phytochemicals may contribute to the observed activities; however, potential applications would require additional mechanistic, toxicity, and formulation studies. This work provides new chemical and biological insights into an underexplored Astragalus taxon, contributing to the discovery of natural bioactive agents relevant to medicinal chemistry.