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Monoamine oxidase B (MAO-B) plays a pivotal role in the deamination process of monoamines, encompassing crucial neurotransmitters like dopamine and norepinephrine. The heightened interest in MAO-B inhibitors emerged after the revelation that this enzyme could potentially catalyze the formation of neurotoxic compounds from endogenous and exogenous sources. Computational screening methodologies serve as valuable tools in the quest for novel inhibitors, enhancing the efficiency of this pursuit. In this study, 43 acefylline derivatives were docked against the MAO-B enzyme for their chemotherapeutic potential and binding affinities that yielded GOLD fitness scores ranging from 33.21 to 75.22. Among them, five acefylline derivatives, namely, MAO-B14, MAO-B15, MAO-B16, MAO-B20, and MAO-B21, displayed binding affinities comparable to the both standards istradefylline and safinamide. These derivatives exhibited hydrogen-bonding interactions with key amino acids Phe167 and Ile197/198, suggesting their strong potential as MAO-B inhibitors. Finally, molecular dynamics (MD) simulations were conducted to evaluate the stability of the examined acefylline derivatives over time. The simulations demonstrated that among the examined acefylline derivatives and standards, MAO-B21 stands out as the most stable candidate. Density functional theory (DFT) studies were also performed to optimize the geometries of the ligands, and molecular docking was conducted to predict the orientations of the ligands within the binding cavity of the protein and evaluate their molecular interactions. These results were also validated by simulation-based binding free energies via the molecular mechanics energies combined with generalized Born and surface area solvation (MM-GBSA) method. However, it is necessary to conduct in vitro and in vivo experiments to confirm and validate these findings in future studies. [ABSTRACT FROM AUTHOR]

Hydrogen production is one of the best solutions to the growing energy concerns, owing to its clean and sustainable assets. The current review gives an overview of various hydrogen production technologies, highlighting solar water splitting as a promising approach for its sustainable production. Moreover, it gives a detailed mechanism of the water-splitting reaction and describes the significance of titania-based catalysts for solar water splitting. It further highlights diversified strategies to improve the catalytic efficiency of TiO2 for the enhanced hydrogen production. These strategies include the doping of TiO2, dye sensitization, and the addition of co-catalysts. Doping reduces the bandgap by generating new energy levels in TiO2 and encourages visible-light absorption. Sensitization with dyes tunes the electronic states, which in turn broadens the light-absorption capacity of titania. Constructing heterojunctions reduces the charge recombination of TiO2, while co-catalysts increase the number of active sites for an enhanced reaction rate. Thus, every modification strategy has a positive impact on the stability and photocatalytic efficiency of TiO2 for improved water splitting. Lastly, this review provides a comprehensive description and future outlook for developing efficient catalysts to enhance the hydrogen production rate, thereby fulfilling the energy needs of the industrial sector. [ABSTRACT FROM AUTHOR]

The increase in antibiotic-resistant bacteria presents a significant risk to worldwide public health, emphasizing the necessity of novel approaches to address infections. Quorum sensing, an essential method of communication among bacteria, controls activities like the formation of biofilms, the production of virulence factors, and the synthesis of secondary metabolites according to the number of individuals in the population. Quorum quenching, which interferes with these processes, emerges as a vital approach to diminish bacterial virulence and prevent biofilm formation. Nanocarriers, characterized by their small size, high surface-area-to-volume ratio, and modifiable surface chemistry, offer a versatile platform for the disruption of bacterial communication by targeting various stages within the quorum sensing pathway. These features allow nanocarriers to infiltrate biofilms, disrupt cell membranes, and inhibit bacterial proliferation, presenting a promising alternative to traditional antibiotics. Integrating nanocarrier-based systems into combination therapies provides a multi-pronged approach to infection control, enhancing both the efficacy and specificity of treatment regimens. Nonetheless, challenges related to the stability, safety, and clinical effectiveness of nanomaterial-based antimicrobial treatments remain. Continued research and development are essential to overcoming these obstacles and fully harnessing the potential of nano-antimicrobial therapies. This review emphasizes the importance of quorum sensing in bacterial behavior and highlights the transformative potential of nanotechnology in advancing antimicrobial treatments, offering innovative solutions to combat antibiotic-resistant pathogens. [ABSTRACT FROM AUTHOR]

Environmental pollution due to the excessive consumption of fossil fuels for energy production is a critical global issue. Fuel cells convert chemical energy directly into electricity in a clean and silent electrochemical process, but face challenges related to hydrogen storage, handling, and transportation. The direct borohydride fuel cell (DBFC), utilizing sodium borohydride as a liquid fuel, is a promising alternative to overcome such issues but requires the design of cost-effective nanostructured electrocatalysts. In this study, we synthesized nitrogen-doped graphene anchoring Ni nanoparticles (Ni@NG) by thermal degradation of polyethylene terephthalate bottle waste with urea and metallic Ni, and evaluated it as a sustainable carbon support. Electrocatalysts were prepared by incorporating ultralow amounts (0.09 to 0.27 wt.%) of Pd into the Ni@NG support. The resulting PdNi@NG electrocatalysts were characterized using ICP-OES, XPS, TEM, N2-sorption analysis, XRD, and Raman and FTIR spectroscopy. Voltammetry assessed the materials' electrocatalytic activity for oxygen reduction and borohydride oxidation reactions in alkaline media, corresponding to the anodic and cathodic reactions in DBFCs. The electrocatalyst with 0.27 wt.% Pd loading (PdNi_15@NG) exhibited the best performance for both reactions. Consequently, it was employed as an anodic and cathodic material in a lab-scale DBFC, achieving a specific power of 3.46 kW gPd−1. [ABSTRACT FROM AUTHOR]

The urease enzyme is recognized as a valuable therapeutic agent for treating the virulent Helicobacter pylori bacterium because of its pivotal role in aiding the colonization and growth of the bacterium within the gastric mucosa. In order to control the harmful consequences of bacterial infections, urease inhibition presents itself as a promising and effective approach. The current research aimed to synthesize pyridylpiperazine-based carbodithioate derivatives 5a-5n and 7a-7n that could serve as potential drug candidates for preventing bacterial infections through urease inhibition. The synthesized carbodithioate derivatives 5a-5n and 7a-7n were explored to assess their ability to inhibit the urease enzyme after their structural explication by gas chromatography-mass spectrometry (GC-MS). In the in vitro evaluation with thiourea as a standard drug, it was observed that all the synthesized compounds exhibited significant inhibitory activity compared to the reference drug. Among the compounds tested, 5j (bearing an o-tolyl moiety) emerged as the most effective inhibitor, displaying strong urease inhibition with an IC50 value of 5.16 ± 2.68 pM. This IC50 value is notably lower than that of thiourea (23 ± 0.03 pM), indicating the significantly most potent potential of inhibition. In molecular docking of 5j within the active site of urease, numerous noteworthy interactions were identified. [ABSTRACT FROM AUTHOR]

Green synthesis using L-proline as an organocatalyst is crucial due to its reusability, mild conditions, clean reactions, easy workup, high purity, short reaction times, and high yields. However, existing methods often involve harsh conditions and longer reaction times. In this study, 2-cyano-N'-(2-cyanoacetyl)acetohydrazide (3) was prepared and condensed with various benzaldehyde derivatives to yield 2-cyano-N'-(2-cyano-3-phenylacryloyl)-3-phenylacrylohydrazide derivatives (5a–e, 7a,b) using a grinding technique with moist L-proline. Additionally, three 2-cyano-N'-(2-cyano-3-heterylbut-2-enoyl)-3-heterylbut-2-enehydrazides (9, 11, 13) were synthesized by condensing compound 3 with respective (heteraryl)ketones (8, 10, 12) following the same method. The synthesized compounds were characterized using IR, NMR, and MS spectroscopy. L-proline's reusability was confirmed for up to four cycles without significant yield loss, showcasing the protocol's efficiency and sustainability. The new compounds were screened for anticancer activities against the HCT-116 colon carcinoma cell line using the MTT assay. Molecular docking studies revealed the binding conformations of the most potent compounds to the target protein (PDB ID 6MTU), correlating well with in vitro results. In silico ADMET analysis indicated favorable pharmacokinetic properties, highlighting these novel compounds as promising targeted anti-colon cancer agents. [ABSTRACT FROM AUTHOR]