In this study, an eco-friendly CuO/NiO/BN nanocomposite was developed through a simple phytosynthesis method using the aqueous extract of Stachys schtschegleevii (SSC). The plant extract serves as both a natural reducing agent and a stabilizing medium, facilitating the gentle and controlled formation of CuO and NiO nanoparticles on the bentonite (BN) surface. This green approach not only eliminates harsh chemicals, but also provides a reliable method for producing a stable, well-dispersed nanocomposite. The structure and composition of the nanocomposite were thoroughly verified using various analyses, including XRD (X-ray diffraction), FT-IR (Fourier transform infrared spectroscopy), FE-SEM (Field emission scanning electron microscopy), TEM (Transmission electron microscopy), TGA (Thermogravimetric analysis), DSC (Differential scanning calorimetry), ICP (inductively coupled plasma spectroscopy), and EDS (energy dispersive spectroscopy). The nanocomposite exhibited remarkable efficiency as a heterogeneous catalyst for the N-formylation of different amines. A wide range of substrates yielded corresponding N-formylated products in excellent yields (82-96%) within short reaction times (12-45 min) under mild and friendly conditions. The synergistic effect of CuO and NiO substantially facilitated the reaction, leading to enhanced activity relative to single-component systems. Importantly, the catalyst could be easily recovered through simple filtration and reused over several cycles with only minimal reduction in performance, as confirmed by post-reaction analyses, including XRD, FT-IR, and FE-SEM. Overall, this study highlights a sustainable and plant-assisted strategy for designing robust metal-oxide nanocatalysts, demonstrating their strong potential in promoting green and efficient organic transformations.
Psoriasis is a chronic inflammatory disease of the skin that needs to be managed in the long term, and the aryl hydrocarbon receptor (AhR) has turned out to be an effective therapeutic target because of its ability to control keratinocyte differentiation and immune signaling. Based on the approved pharmacophore template named Tapinarof, a pharmacophore model was used to screen the ZINC Natural Products Library to identify alternative scaffolds. Three of them, ZINC69482103 (-11.132 kcal/mol), ZINC4098639 (-11.008 kcal/mol), and ZINC13485093 (-10.909 kcal/mol)), more strongly predicted binding to the AhR PAS-B domain than Tapinarof (-10.209 kcal/mol). These molecules also replicate the important aromatic stacking and hydrogen-bond interactions that are significant in the modulation of AhR. The molecular mechanics/generalized Boron surface area (MM-GBSA) analysis also confirmed their high binding potential with ZINC69482103, presenting a favorable Delta Gbind value. Simulations of 100 ns using molecular dynamics (MD) ensured the stability of the interaction between the ligands and proteins, remaining at constant values of Root Mean Square Deviation (RMSD), and the contact profile was maintained during the simulation. Drug-likeness and bioavailability assessments with ADMETlab showed that all three compounds were within reasonable physicochemical ranges, with ZINC13485093 exhibiting the most moderate ADMET parameters. In general, the results identified three natural product scaffolds as potential candidates for the development of next-generation AhR modulators for the treatment of psoriasis, particularly ZINC69482103 and ZINC13485093. Their therapeutic potential should be validated through further experiments.
Terbinafine exhibits poor nail permeability, which limits its effectiveness against onychomycosis. To enhance topical delivery, a terbinafine nanosponge-loaded nanogel (TNG3-O) has been developed for sustained antifungal action. Pre-formulation studies validated drug purity and compatibility using FTIR and XRD analyses. A 32 factorial design improved the nanosponge formulation by using Eudragit RS100 and PVA. Nanosponges prepared by emulsion solvent diffusion were added to a Carbopol 940-based nanogel and tested for their physical and chemical properties, antimicrobial activity, and in vivo activity. The TNG3-O had a particle size of 177.2 nm, a zeta potential of-25.7 mV, and a drug loading of 67.5%. It had a pH of 5.71, a viscosity of 35,100 mPa.s, a spreadability of 36.5 g.cm/s, and a drug content of 93.12%, and it was stable. SEM confirmed that the nanosponges were spherical and evenly spread. TNG3-O created inhibition zones of 29 +/- 0.00 mm (Candida albicans) and 30 +/- 0.00 mm (Trichophyton rubrum), which was better than the marketed formulation. In vivo, TNG3-O significantly diminished fungal invasion and formation of subungual abscesses in infected guinea pigs. TNG3-O offers a stable and effective topical system with superior antifungal efficacy and is a promising approach for the management of onychomycosis.
In this study, a comprehensive kinetic and mechanistic analysis was carried out for the reaction between diethyl acetylenedicarboxylate (DEAD) and phthalimide in methanolic media using UV-Vis spectroscopy. The effects of temperature, solvent environment, and the structure of dialkyl acetylenedicarboxylates on the reaction behavior were systematically examined. The kinetic data indicated an overall second-order process in which both DEAD derivatives and phthalimide contributed fractional orders close to unity. Further analysis revealed that the second stage of the transformation governs the overall rate of the reaction. Unlike reports employing triphenylphosphine (TPP), where distinct mechanistic pathways were proposed, triphenylarsine (TPA) in this system functions predominantly as an effective nucleophilic catalyst, accelerating the initial interaction and modifying the subsequent mechanistic profile. Thermodynamic parameters (Delta G double dagger, Delta S double dagger, Delta H double dagger, and Ea) were evaluated using temperature-dependent studies, providing deeper insight into the reaction pathway and the associated energy requirements.
This study investigates the phase transformation dynamics during the synthesis of non-stoichiometric strontium ferromolybdate (Sr2Fe1.2Mo0.8O6-delta, SFMO) via solid-state reaction from SrCO3, Fe2O3, and MoO3. Intermediate phases SrFeO3 and SrMoO4 form sequentially between 500-850 K and hinder complete SFMO crystallization due to kinetic limitations at high temperatures (>= 1270 K). To overcome this, combined synthesis modes involving controlled heating rates and intermediate grinding were developed, enabling the production of singlephase SFMO with 89% Fe/Mo superstructural ordering. Magnetic characterization revealed that reduced cation ordering increases antiferromagnetic clustering, suppressing long-range ferrimagnetic order and lowering magnetization in field-cooling measurements. Zero-field-cooling data confirmed superparamagnetic behavior, indicating magnetic inhomogeneity with coexisting superparamagnetic nanoparticles and ferrimagnetic grains. The results demonstrate that precise control of synthesis conditions is essential to minimize kinetic barriers, suppress defect formation, and achieve reproducible magnetic properties in SFMO, a promising candidate for spintronic applications.
