VOLUME 47, NO6, DEC-2025

Sensing Properties of Au-Doped Stable Black Arsenic Phosphorus Monolayer for Small Gas Molecules

This study first used phonon dispersion curves to validate the structural stability of the pristine α-phase black arsenic phosphorus (AsP) monolayer, and then combined molecular dynamics simulations to assess its structural stability under 300°C conditions, confirming its good stability. The stability of the Au-doped AsP monolayer(Au-AsP) was also assessed through simulations following doping. Once the material's stability was confirmed, the research explored modifications in the material’s geometric structure, adsorption energies, charge transfer, orbital interactions in the electronic density of states (DOS) profile, and electronic band structure characteristics, after gas adsorption. The findings revealed that CO, NO₂, and NO molecules undergo chemical adsorption on the Au-AsP monolayer surface. During gas adsorption, notable characteristics such as rapid response and recovery times, significant charge transfer processes, as well as considerable alterations in conductivity and the work function of the material were observed. This study, for the first time, outlines a detailed gas-sensing mechanism for black arsenic phosphorus when exposed to small gas molecules, emphasizing its potential for sensing applicationsread more

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Liujie Yang, Xiaolei Li, Tengfei Wang, Tiantian Xu, Jiahao Yang

Examination of Capacities of Cr-Si60, Cr-C60 and Cr-Ge60 Nanocages as High Efficiency Catalysts for Oxygen Reduction Reaction (ORR) in Fuel Cell

Here, the capacities of Cr-Si60, Cr-C60 and Cr-Ge60 nanocages of ORR are examined. The mechanisms of ORR on Cr-Si60, Cr-C60 and Cr-Ge60 nanocages as catalysts are investigated. Results indicated that Cr have favorable bonds with Si, C and Ge of Cr-Si60, Cr-C60 and Cr-Ge60 nanocages. The OOH adsorption on Cr-Si60, Cr-C60 and Cr-Ge60 nanocages is more favorite process than O2 dissociation from thermodynamic view point. The *OH formation is rate-determining for ORR on Cr-Si60, Cr-C60 and Cr-Ge60 nanocages. The Cr-Si60, Cr-C60 and Cr-Ge60 have higher catalytic activity for ORR processes than metal-based catalysts and AlN, C, BN, AlP and BP nanocages and AlN, C, BN, Si, Ge, AlP and BP nanotubes. The over-potential of ORR on surfaces of Cr-Si60, Cr-C60 and Cr-Ge60 are lower than metal based catalysts. The Cr-Si60 and Cr-Ge60 nanocages have lower over-potential for ORR than Cr-C60 nanocage. The Cr-Si60 and Cr-Ge60 are proposed as new catalysts for reaction steps of ORR by acceptable performance.read more

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Ziyan Cheng, Liyan You, Chaohong Ma and Tiang Hengo

Development of Graphene-Polythiophene Modified Glassy Carbon Electrodes: A New Frontier in Electrochemical Ibuprofen Detection

In this study, a novel electrochemical sensor for the determination of ibuprofen (IBU) is developed by modifying a glassy carbon electrode (GCE) with a composite of graphene (GR) and polythiophene (PTh). The unique combination of graphene’s exceptional conductivity and surface area with the high electrochemical stability of polythiophene enhances the sensor’s performance for IBU detection. The GR/PTh composite is synthesized via fluid/fluid interfacial polymerization and characterized using scanning electron microscopy (SEM) and transmission electron microscopy (TEM), providing essential insights into the morphology and structure of the composite material. The electrochemical behavior of IBU is investigated through differential pulse voltammetry (DPV) and cyclic voltammetry (CV), with a detection limit of 1.24 μM observed for IBU. The sensor demonstrates excellent reproducibility, stability, and selectivity, successfully distinguishing IBU from other common interferences. Moreover, the GR/PTh/GCE sensor exhibits a linear response for IBU concentrations ranging from 10 to 80 μM, making it a promising tool for the rapid and sensitive detection of IBU in pharmaceutical formulations and biological samples. This work highlights the potential of graphene-based nanocomposites for the development of advanced electrochemical sensors, offering a new approach to pharmaceutical analysis.read more

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Iram Yasmin, Muhammad Imran Kanjal, Uzma Sattar, Muhammad Wasim Afzal, Muhammad Irfan Ahamad, Rana Muhammad Zulqarnain, Lotfi Mouni

Development of PVA/Chitosan based CuO Reinforced Polymer Composites with Enhanced Dielectric Performance for Energy Storage Applications

The increasing demand for energy in the past two decades intensified the development of efficient and sustainable energy storage systems. In this context, the use of polymer-based composites is a promising approach as dielectric materials for next generation capacitors as a quick and burst energy source. A blend of polyvinyl alcohol (PVA) and chitosan (CS) was used as the matrix, while CuO particles acted as fillers. This work reports, for the first time, the synergistic interaction between PVA and chitosan matrices with CuO nanoparticles for dielectric investigations for advanced energy storage applications. The successful formation of the composite was confirmed by UV–visible and FTIR analyses. SEM images revealed a textured surface due to CuO incorporation, while TGA demonstrated improved thermal stability, highlighting the reinforcing effect of CuO in the composite. The dielectric constant as a function of frequency has also been measured for a series of composites, with a maximum increase of 270 % in dielectric constant at 300Hz against a loading of 7 wt% CuO. The results of this study demonstrate that ternary composites are promising dielectric materials for use in efficient and flexible capacitors, offering a sustainable solution for the development of efficient energy storage systems.read more

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Rahmat Ullah, Tajamal Hussain, Adnan Mujahid, Ahsan Sharif and Ejaz Ahmed

Response Surface Methodology Optimized Ultrasonic Polyphenolic Fractions of Selected Buxus Species as Green Reductants for Synthesis of Antibacterial

The current study reports synthesis, characterization, and bioactivities (antibacterial and antioxidant) of silver nanoparticles (AgNPs) using Buxus wallichiana and Buxus sempervirens polyphenolic fractions (PPF). A response surface methodology (RSM) optimized ultrasound assisted extraction technique was used for extraction. Binary solvent systems [solvent system-I (70% ethanol and 30% water), solvent system-II (50% ethanol and 50% water), and solvent system-III (30% ethanol and 70% water)] at time (60, 90 min) and temperature (30 °C, 45 °C, 60 °C) were utilized for obtaining PPF. In AgNPs synthesis, reacting 1:1 to 1:15 proportions of the PPF and the silver salt solution, a proportion of 1:5 (PPF from SS-I), produced a higher yield of AgNPs as indicated by the increased absorbance intensity at the characteristic surface plasmon resonance peak (λmax 421 nm) in UV–Vis spectroscopic analysis compared to other tested ratios. Further, the synthesized AgNPs possessed an average size of 7.64 nm to 8.04 nm. Furthermore, the study reports that B. wallichiana and B. sempervirens contained high total phenolics and total flavonoids content (TPC and TFC). The PPF of B. wallichiana and B. sempervirens extracted with solvent system-I (SS-I) at 45 °C for 90 min, contained the highest TPC of 244.5±4.70 mg gallic acid equivalent/g (mg GAE/g) and 199.8±3.99 mg GAE/g, respectively. In addition, the TFC were found to be 182.7±5.11 mg quercetin equivalent/g (mg QE/g) and 203.7±4.92 mg QE/g, respectively. Assessing the antibacterial activity, the AgNPs and the PPF exhibited significant bacterial inhibition against Staphylococcus aureus and Bacillus subtilis, Pseudomonas aeruginosa, and Escherichia coli with inhibition zone ranging from 8.00 mm to 20.0 mm. The antioxidant activity was found high ranging with IC50 values of 0.02 to 0.09 mg/mL. This is the first report describing green synthesis of biologically active AgNPs via B. wallichiana and B. sempervirens RSM optimized PPF.read more

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Noor Ul Ain, Nargis Jamila, Naeem Khan, Ayesha Bibi, Raina Aman Qazi, Naheed Bibi

Exploring the NLO Properties of Theoretically Designed Cu/Ag/Au‑Doped C₃N₄ Systems through DFT Analysis

Herein to explore nonlinear optical (NLO) properties, nine novel C₃N₄-based compounds have been theoretically developed through doping approach with coinage metals: copper (Cu), silver (Ag), and gold (Au). Every metal series has included three variations containing two, three, or four dopant atoms: (C₃N₄@2Cu, C₃N₄@3Cu, C₃N₄@4Cu, C3N4@2Ag, C3N4@3Ag, C3N4@4Ag, C3N4@2Au, C3N4@3Au, C3N4@4Au). These theoretically design model systems have been investigated with density functional theory (DFT) at the B3LYP/LANL2DZ level to study their electrical, optical, and NLO characteristics. Doping of C₃N₄ with coinage metals (Cu, Ag, Au) led to a noticeable improvement in their optical and electronic characteristics. The pure C3N4 material showed a relatively wide band gap (3.50 eV), an absorption maximum at 383 nm, and lower values of polarizability (α₀ = 479.00 au) and hyperpolarizability (β₀ = 479.10 au). After doping with coinage metals, all doped structures of C3N4 showed a redshift in absorption (λmax = 438–836 nm), narrow band gaps (0.63–2.29 eV), and lower excitation energies (ΔE = 1.39–2.99 eV). Additionally, the doped systems of C3N4 reveal higher transition dipole moments (Δμ). ), static mean polarizability (α_O) lies from 541.81 to 809.99 au, mean first hyperpolarizability (β_O) ranges from 717.45 to 140245.86 au, isotropic (iso) polarizabilities (541.81-809.99 au) and anisotropic (aniso) polarizabilities (407.40-1298.65 au). This project will contribute to the development of theoretically design compounds with excess of electrons. The results of this investigation might affect forthcoming studies on exceptionally well NLO materials and act as valuable benchmarks for chemical compound synthesis.read more

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Sehrish Gul, Javed Iqbal, Ijaz Ahmad Bhatti and Muhammad Asghar

Synthesis of Bioactive Benzofuran Derivatives via Suzuki –Miyaura Cross-Coupling Reaction

Suzuki–Miyuara coupling facilitated the synthesis of phenylbenzofuran-2-carboxylate analogs (5a–5h). The structural characteristics of the target molecules were examined through a range of computational methodologies, such as molecular docking and DFT studies. Through computational studies, target molecules underwent additional screening for hemolytic, antibacterial (both gram-positive and gram-negative), and enzyme inhibitory activities, such as anti-urease and α-glucosidase, to assess their biological potential. The hemolytic results for compounds (5a–5h) indicated their nontoxicity towards RBCs. Notably, compound (5g) showed the highest antibacterial activity 9mm and compound (5b) displayed substantial efficacy against E. coli, demonstrating a zone of inhibition measuring 5mm in comparison to the standard drug ciprofloxacin. Moreover, Compound (5d) demonstrated a moderate level of antibacterial activity, measuring 4 mm against Gram-positive bacteria (B. subtilis). Notably, compounds (5b) and (5a) demonstrated remarkable inhibitory potential against urease and α-glucosidase (IC50 = 66.83 ± 1.66µM, IC50 = 47.3 ± 2.30µM), respectively, which are comparable to those of standard drugs. The predictions derived from DFT and molecular docking regarding structural features corroborated the experimental findings. The findings indicate that computational and in vitro studies serve as the most effective methodologies for the molecular screening of drug candidatesread more

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Lal Khan and Muhammad Zubair

Coumarin-Based Thiosemicarbazones: Synthesis, α-Amylase Inhibition and ADMET Analysis

Coumarin derivatives show various pharmaceutical properties, including anti-cancer, anti-bacterial, anti-coagulant, and anti-diabetic. A novel series of coumarin-thiosemicarbazone hybrids was prepared and characterized by using ¹HNMR, mass and IR spectroscopy. The prepared compounds were assessed for their in vitro α-amylase inhibitory activity. Among the screened hybrids, Compounds 3c (IC50= 10.58 ± 0.14 µM) and 3e (IC50= 9.41 ± 0.15 µM) showed excellent inhibition against α-amylase as compared to the reference drug (acarbose IC50= 16.38 ± 0.17 µM). Molecular docking study indicated that compounds 3c and 3e displayed the highest binding scores of -9.2 and -9.3 kcal/mol, respectively, towards the active sites of human pancreatic α-amylase (PDB ID: 2QV4). The acarbose had a binding score of -8.1 kcal/mol. Furthermore, ADMET analysis displayed that these potent derivatives exhibited high oral absorption, compliance with Lipinski’s rule, low toxicity predictions, and a promising overall drug-likeness.read more

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Muhammad Shahid Nazir, Matloob Ahmad, Azhar Rasul