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Dengue, rapidly evolving arboviral disease, has a profound impact on human health worldwide. The increase in dengue cases reinforces the urgent need for developing effective therapies. Despite recent advancements in dengue research, the presence of four antigenically distinct serotypes, antibody-dependent enhancement, and the lack of preclinical animal models slow down drug development. In this context, bioactive compound-abundant medicinal plants offer a promising alternative owing to their immense therapeutic potential. Their traditional uses against infectious diseases provide a sound basis for their exploration in the current anti-dengue drug discovery. However, in-depth scientific validation is necessary to ensure their safety and efficiency. The present study aimed to evaluate the anti-dengue potential of phytochemicals from Aegle marmelos leaf extract using in silico approaches. The virtual screening results identified four top hit compounds: Kuwanon Z, Bebeerine, Tiliacorine, and Ganosporelactone A. These hit candidates were further investigated for pharmacokinetic and toxicokinetic analysis. Molecular dynamics simulation studies were conducted to understand the dynamic behavior and structural constancy of the dengue virus helicase domain upon interaction with the top-hit compounds. Among the investigated hits, Kuwanon Z demonstrated enhanced binding affinity and structural stability with the helicase domain, highlighting its potential as a promising lead compound for dengue.

Supercapacitors had gained attention as efficient energy storage systems due to their ability to deliver high power density, fast charge-discharge rates, and long operational lifespan. Among the various electrode materials explored, metal-organic frameworks (MOFs), especially zeolitic imidazolate frameworks (ZIFs) stood out because of their large surface area, adjustable porosity, and structural adaptability. In this work, ZIF-8, ZIF-67, and ZIF-L were successfully synthesized through a simple solution-based approach. For the first time, the electrochemical performance of these three ZIFs was systematically compared using fluorine-doped tin oxide (FTO) substrates as current collectors, which revealed both material behavior and substrate limitations. Their structural, optical, and surface features were studied using x-ray diffraction (XRD), Fourier-transform infrared spectroscopy (FTIR), UV–visible spectroscopy, and scanning electron microscopy (SEM). These ZIF materials were then deposited onto FTO substrates to evaluate their electrochemical performance through cyclic voltammetry (CV), galvanostatic charge-discharge (GCD), and electrochemical impedance spectroscopy (EIS). While ZIF-67 showed the highest specific capacitance of 27.61 F/g at 0.1 A/g, overall performance remained limited due to FTO's poor conductivity and inadequate interfacial bonding. The study highlighted FTO's limitations as a current collector in ZIF-based supercapacitor applications.

Developing sustainable energy sources to replace fossil fuels is crucial for addressing global energy and environmental challenges. Transition metal nitrides (TMNs) have proven to be excellent electrocatalysts due to their low cost, high stability, and excellent conductivity; however, conventional synthesis methods suffer from high energy consumption and lengthy processing times. In this work, we developed a nitrogen-vacancy-rich Co₄N nanosheet catalyst (Co₄N/NF) supported on nickel foam (NF) via a two-step pyrolysis strategy (pre-oxidation to Co₃O₄ followed by nitridation in NH₃). This approach enables precise morphology control and efficient vacancy generation, overcoming structural collapse issues associated with direct nitridation. In alkaline media, the Co₄N/NF electrode exhibits outstanding hydrogen evolution reaction (HER) activity with overpotentials of 60 mV at 10 mA/cm² and 205 mV at 100 mA/cm², maintaining 12-h stability in 1 M KOH. Density functional theory (DFT) indicates that the excellent electrochemical activity of Co₄N/NF is attributed to the presence of nitrogen vacancies (V_N), and the Gibbs free energy of Co sites adjacent to the nitrogen vacancies is closer to zero, thereby optimizing hydrogen adsorption. This work provides a viable approach for preparing structurally controllable, defect-rich TMN electrocatalysts for sustainable energy applications.

α-Bromocarbonyl compounds have been proven to be an important class of precursors for a wide variety of compounds. Most previously reported methods involve the use of hazardous chemicals, harsh reaction conditions, and the generation of other halogenated impurities. Owing to their versatile nature, substantial studies have been conducted on α-bromination of enolizable ketones with high selectivity under mild, efficient, and easy- to- work reaction conditions. In recent years, scientists have focused on enhancing the sustainability, effectiveness, and versatility of the synthetic protocols. This review critically describes the ionic, radical, electrochemical, and catalytic pathways in α-bromination reactions, comparing the influence of regioselectivity and reaction efficiency, along with mechanistic aspects, highlighting the greener advancements made over the past 20 years associated with α-bromination of enolizable ketones.

The construction of heterojunction onto hematite (α-Fe₂O₃) photoanode can effectively relieve its inherent defects such as serious charge recombination and short distance of carrier transfer. The introduction of layered double hydroxide (LDH) and metal-organic framework (MOF) as surface cocatalysts may generate an effective built-in electric field at the interface between α-Fe₂O₃ photoanode and LDH/MOF cocatalyst. This can directly accelerate photogenerated electrons and holes transport. In this work, the Fe–Ni LDH and Fe–Ni MOF are first simultaneously loaded onto α-Fe₂O₃ photoanode by hydrothermal method. The α-Fe₂O₃/LDH/MOF photoanode exhibits the optimal photocurrent density of 2.03 mA/cm2 at 1.23 V vs. RHE, a 140% enhancement compared with that of bare α-Fe₂O₃ photoanode. The internal LDH nanosheets can enrich the surface-active sites, improve the electric conductivity, and reduce charge recombination. The outmost MOF overlayer effectively alleviates the structural collapse and the loss of active components, enhancing the reaction stability of α-Fe₂O₃/LDH/MOF photoanode. Furthermore, the interfacial heterojunction formed between α-Fe₂O₃ photoanode and LDH/MOF cocatalyst can synergistically promote photogenerated carrier separation and transfer, and effectively enhance the PEC catalytic performance of α-Fe₂O₃ photoanode.

Efforts to discover novel therapeutic interventions for diabetes mellitus (DM) have spurred interest in natural reservoirs, such as Brassica oleracea var. botrytis (cauliflower) is a promising candidate owing to its diverse phytochemical profile. This study aimed to unravel the therapeutic efficacy of phytochemicals derived from Brassica oleracea var. botrytis leaves for DM management, employing a computational paradigm. Thirteen distinct phytochemicals were subjected to molecular docking against five pivotal proteins implicated in DM pathogenesis. Noteworthy, binding affinities were observed for Kaempferol 3-sophoroside 7-glucoside and Quercetin 3-sophoroside-7-glucoside across multiple targets. Quercetin, which is characterized by favorable drug-like attributes, was singled out for further scrutiny. Furthermore, ADMET profiling highlighted the advantageous pharmacokinetic properties of quercetin. Molecular dynamics (MD) simulations were conducted to assess the stability and binding interactions of quercetin with the α-amylase target protein, revealing dynamic insights into their molecular interplay. These simulations elucidated the intricate dynamics governing the quercetin-α-amylase complex, highlighting its potential as a therapeutic agent for DM. These findings underscore the potential therapeutic value of Brassica oleracea var. botrytis leaf phytochemicals, particularly quercetin, as prospective antidiabetic agents, providing valuable insights for subsequent drug development endeavors and the exploration of natural products in mitigating DM and allied metabolic conditions.

“Carborane replacing phenyl ring” strategy has been frequently applied in drug modification because of the similar hydrophobicity and size between carborane and a rotational phenyl ring. We replaced the terminal phenyl ring of an NSAID flurbiprofen with carborane and synthesized the carboranyl flurbiprofen successfully. The carboranyl flurbiprofen lost its inhibitory activity toward COX-1 and COX-2, suggesting that carborane could not always serve as a phenyl ring surrogate. The biodistribution of carboranyl flurbiprofen was measured using ICP-MS, revealing a high uptake in the liver, kidney and pancreas. The brain/blood ratio was 0.27 at 5 h post-injection, suggesting an enhanced blood-brain barrier permeability.

Phosphine–phosphite (P-OP) ligands constitute a privileged class of chiral ligands in asymmetric catalysis owing to their modular structures and tunable steric and electronic properties. Herein, we report a direct, one-pot, synthesis of a new flexible P-OP ligand (L) derived from BINOL-PCl and its in situ complexation with rhodium (Rh) for catalytic evaluation. The resulting Rh/L system efficiently hydrogenates a diverse library of 19 functionalized olefins under mild conditions, delivering moderate to excellent enantioselectivities, with ee values reaching up to 99%. Several of the hydrogenated products correspond to valuable chiral building blocks relevant to pharmaceutical synthesis, underscoring the practical utility of flexible P-OP ligand architectures in asymmetric hydrogenation.

In this work, the study of Rhamnus alaternus leaf extract (RALE) as eco-friendly corrosion inhibitor for N80-CS in 1 M HCl was studied. This study examined by weight loss (WL), potentiodynamic polarization (PDP), and electrochemical impedance spectroscopy (EIS) techniques. The results showed that increasing the extract concentration improved the inhibition efficiency (% IE), reaching 94.5% at 120 ppm and 298 K. Further increasing the temperature to 338 K at the same concentration resulted the protection decreased (89.2%) as determined by the WL method. The adsorption behavior have analyzed, revealing a predominantly physical interaction, with Gibbs free energy calculations (ΔG°) of –21.4 kJ mol⁻¹ at 25°C. PDP studies, along with thermodynamic calculations, revealed that the extract functions through a mixed-type adsorption mechanism, involving both the anodic dissolution of iron and the cathodic hydrogen-evolution process. EIS data demonstrated that the charge-transfer resistance (R_ct​) rises while the capacitance of the double layer (C_dl​) decreases as the extract concentration increases. The presence of an adsorbed film on the N80-CS surface was confirmed by using scanning electron microscope (SEM), atomic force microscopy (AFM) and fourier transform infrared spectroscopy (FTIR). Values of inhibition efficiency obtained from WL, PDP, and EIS are in good agreement.