https://mch.du.ac.ir/ Materials Chemistry Horizons en daily 1 Sat, 01 Mar 2025 00:00:00 +0330 Sat, 01 Mar 2025 00:00:00 +0330 https://mch.du.ac.ir/article_2042.html   Pesticides are vital for protecting crops, but their overuse has led to serious environmental and health concerns. Carbon nanotubes (CNTs) have emerged as promising tools for removing these pollutants due to their large surface area, strong adsorption capacity, and unique structural properties. Compared to activated carbon and graphene oxide, CNTs exhibit higher adsorption capacities and faster kinetics for pesticide removal due to their larger surface area, stronger π–π interactions, and tunable surface chemistry. This review highlights how CNTs—particularly when functionalized or combined with other materials—can effectively capture and detect pesticide residues. It also explores recent advances, challenges like toxicity and cost, and the need for safer, more sustainable applications. As research progresses, CNTs could play a key role in cleaner, more responsible agriculture. https://mch.du.ac.ir/article_2043.html In this study, the adsorption performance of tin selenide nanostructures was investigated as an efficient nano-adsorbent for the removal of methylene blue dye from aqueous solutions. Tin selenide nanostructures were synthesized using the co-precipitation method and characterized using Fourier transformation infrared spectroscopy, energy dispersive X-ray spectroscopy, Field emission scanning electron microscopy, Brunauer–Emmett–Teller method, and X-ray diffraction techniques to assess their physical and morphological properties. Adsorption parameters were optimized using response surface methodology based on the Box-Behnken model in Design Expert software. Optimal conditions for maximum dye removal were determined as pH 8, a contact time of 50 minutes, and an adsorbent mass of 0.0157 g. Kinetic studies revealed that the adsorption process followed the pseudo-second-order model (R²= 0.99989) with an initial adsorption rate of 680.28 mg/L and equilibrium achieved in 10 minutes. Isotherm analysis showed consistency with both Langmuir and Freundlich models. The Langmuir model indicated a maximum adsorption capacity of 26.66 mg/g and a favorable equilibrium parameter (RL=0.16084). The Freundlich model confirmed the favorable and predominantly physical nature of the adsorption. These findings demonstrate the potential of tin selenide nanostructures as efficient and cost-effective adsorbents for dye removal, offering promising applications in environmental remediation. https://mch.du.ac.ir/article_2044.html A magnetic Gelatin/Pectin (Ge/Pec) Halloysite nanotubes (HNTs) (Ge/Pec-HNTs@IONP) based on a magnetic hydrogel halloysite nanotubes adsorbent in two steps including the fabrication of Ge/Pec hydrogel, modifications Ge/Pec glutaraldehyde (crosslinking agent), then used Halloysite nanotubes (HNTs) and the in-situ magnetization of the Ge/Pec-HNTs to obtain Ge/Pec-HNTs@IONP magnetic hydrogel halloysite nanotubes. The physicochemical properties of the material were investigated using various analyses, including FT-IR, BET (Surface area (35.244 m2.g-1), Pore volume (0.0690 cm3.g-1), and Pore size (7.83285nm)), VSM (14.51 emu.g-1), XRD, FE-SEM, EDX, and TGA (About 78% of its weight has been preserved. The Ge/Pec-HNTs@IONP magnetic hydrogel halloysite nanotube efficiencies in adsorption were investigated in Methylene Blue (MB) and Crystal Violet (CV) from an aqueous environment. The factors affecting the absorption process to assess the effectiveness include pH (4-10), Adsorbent dosage (0.003-0.03g), Duration time (5-30 min), and beginning pollutants concentration (25-150 ppm). The Freundlich isotherm model fitted the experimental adsorption data, and the pseudo-second-order (PSO) model described adsorption kinetics for both cationic dyes well. The composite also exhibited reusability in the best available conditions for eliminating cationic dyes, with no significant decrease in adsorption capacity after three use cycles. https://mch.du.ac.ir/article_2046.html Agricultural waste represents a significant source of various bio-products that can help mitigate environmental pollution and greenhouse gas emissions, while also reducing our reliance on fossil resources. This study focuses on the production of high-value biosorbents derived from pistachio hard skin (PHS). The biomass of PHS was utilized as a precursor for the development of different biosorbents through three distinct activation methods: solvent extraction, chemical activation with phosphoric acid, and pyrolysis processes. The produced biosorbents were characterized using X-ray diffraction (XRD), Fourier-transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM), and energy-dispersive X-ray spectroscopy (EDS) analyses. Depending on the activation methods employed, the adsorption capacities of the biosorbents for the Methyl Orange (MO) dye component varied from approximately 100 to 700 mg/g. Notably, the maximum adsorption capacity was achieved after the pyrolysis process. Furthermore, isotherm studies indicated that the Sips and Langmuir isotherm models provided a relatively better fit for the experimental data, with R2 values of 0.999 and 0.983, respectively. https://mch.du.ac.ir/article_2045.html Molecular docking is a key tool in structure-based drug design, extensively used to study biomolecular interactions and mechanisms. Molecular docking reliability is often evaluated using RMSD (Root Mean Square Deviation) compared to experimental structures, though such data is frequently unavailable in practice. Therefore, scoring functions can be used as an alternative to assess protein-ligand docking results. In this study, a simple computational scoring function for protein-ligand interaction was developed, based on calculating the sum of pairwise distances between ligand atoms bound in the active site and protein atoms. The distance matrix can be used to calculate a distance-based score (DB-Score). To better evaluate performance, we used experimentally determined values for IC_50 GRK6 (G protein-coupled receptor kinase 6) inhibitors to assess scoring and ranking accuracy compared to the AutoDock Vina program performances. Extensive experiments on this dataset demonstrate that the distance-based scoring function outperforms the conventional AutoDock Vina score in ranking and scoring. Pearson’s correlation coefficients for AutoDock Vina and our defined score against experimentally determined GRK6-pIC_50 were 0.09 and 0.76, respectively. Furthermore, the effectiveness of DB-Score was evaluated using the v2016-core subset of the PDBbind database. On the CASF-2016 benchmark, DB-Score achieved a Pearson’s r of 0.62, demonstrating surprisingly good performance. https://mch.du.ac.ir/article_2117.html Uncontrolled nuclear factor-κB (NF-κB) pathway activation is directly involved in cancer development, inflammation, and multidrug resistance, yet potent direct inhibitors remain limited. Herein, we employed a fragment-based design strategy to develop structurally optimized chromone analogs by combining fragments derived from natural NF-κB inhibitors. Unlike previous studies that mainly focused on indirect inhibition pathways, our strategy specifically targeted the DNA-binding loop of the p50 subunit, a region essential for transcriptional regulation. Optimized geometries (B3LYP/6-31+G(d)) and fragment-based ligand variants were manually constructed, followed by automated docking into NF-κB p50 using AutoDock 4.2. Binding energies calculated for residues 356–368 identified several promising candidates. Docking studies demonstrated that some designed molecules exhibited stronger binding affinity (up to −11.13 kcal.mol⁻¹, Ki = 6.9 nM) than known reference inhibitors. Importantly, these compounds selectively inhibited NF-κB while sparing PI3K activity, thereby minimizing potential off-target effects. Furthermore, the fragment-based designed compounds showed favorable interactions with P-glycoprotein, suggesting their potential to reverse multidrug resistance. These findings introduce a rationally designed family of small molecules with dual potential for direct NF-κB inhibition and modulation of multidrug resistance.