Amoxicillin (AMX) contamination poses serious environmental risks due to its stability and poor biodegradability. Herein, we investigate the photocatalytic degradation of AMX using carbon quantum dots (CQDs), nitrogen-doped tungsten (IV) oxide (N-WO2), and CQDs/N-WO2 nanocomposite. The nanocomposite was synthesized via a facile hydrothermal-ultrasonication method and structurally characterized using X-ray diffraction (XRD), Fourier-transform infrared spectroscopy (FTIR), X-ray photoelectron spectroscopy (XPS), scanning and transmission electron microscopy (SEM/TEM), and energy-dispersive X-ray spectroscopy (EDX). These analyses confirmed the successful integration of amorphous CQDs with crystalline N-WO2, uniform elemental dispersion, and the presence of characteristic functional groups and chemical states indicative of effective nanocomposite formation. Optical characterization revealed band gap energies of 2.86 eV for CQDs, 2.56 eV for N-WO2, and an intermediate value of 2.73 eV for the CQDs/N-WO2 nanocomposite, with favorable band alignment facilitating efficient charge separation. Under optimized conditions (pH 5.4, 15 mg catalyst, 10 ppm AMX, 180 min UV–Vis irradiation), the CQDs/N-WO2 nanocomposite achieved 86.61
This work presents a first-principles investigation of the pressure-dependent structural, elastic, thermal, and optical properties of the layered MAX-phase carbides Sc2XC (X=Tl, Pb) using density functional theory under hydrostatic pressures ranging from 0 GPa to 12GPa. The evolution of elastic wave velocities, Debye temperature, melting temperature, and lattice thermal conductivity is systematically analyzed to assess the thermo-mechanical stability of these compounds under compression. At ambient pressure, Sc2TlC exhibits longitudinal, transverse, and average sound velocities of 4725.66, 2653.43, and 2952.76ms-1, respectively, which increase markedly to 5619.72, 3219.24, and 3576.39ms-1 at 12GPa, accompanied by an enhancement of the Debye temperature from 317.99K to 400.93K. Similarly, Sc2PbC shows a substantial rise in Debye temperature from 275.52K to 372.13K over the same pressure range, indicating improved lattice stiffness and phonon stability. The lattice thermal conductivity at 300K increases significantly with pressure, reaching 73.56W/m & sdot;K for Sc2TlC and 60.24W/m & sdot;K for Sc2PbC at 12GPa, reflecting enhanced phonon transport under compression. Optical properties reveal pronounced anisotropy, characterized by exceptionally high extinction coefficients along the xx-direction (Kxx approximate to 58-60 at 0eV) and negative refractive indices along the zz-direction (nzz approximate to-7.5 at 0eV), indicative of metallic and plasmonic behavior. Overall, the results demonstrate that Sc2TlC and Sc2PbC combine excellent mechanical robustness with pressure-tunable thermal transport and strongly anisotropic optical responses, highlighting their potential for high-temperature structural applications, advanced thermal management, plasmonic devices, and anisotropic optoelectronic technologies.
Nine donor–π–acceptor (D-π-A) 3-benzo-1,3-benzazaphosphole P-oxide (BAPO) derivatives (1–9) are systematically designed and evaluated using density functional theory (DFT) and time-dependent DFT (TD-DFT) for organic photovoltaic and optoelectronic applications. Substituent effects including C = N substitution, halogenation (–F, –Cl, –Br, –CF3), and heteroacene fusion are examined on frontier molecular orbitals, energy gaps, absorption and emission spectra, dipole moments, reorganization energies, and charge-transfer characteristics. Multiparameter analysis identifies compounds 7–9 as the most promising candidates. Specifically, these derivatives exhibit reduced energy gaps, pronounced bathochromic absorption shifts, high oscillator strengths (f), and enhanced intramolecular charge-transfer character. They also display favorable hole reorganization energies (λh = 0.225–0.354 eV) and frontier orbital alignments compatible with typical fullerene acceptors, indicating efficient charge transport and separation. The results establish clear structure–property relationships within the BAPO platform and provide predictive design principles for phosphorus-based optoelectronic materials, with particular promise for organic light-emitting and bulk heterojunction solar cell applications.
Twelve new pyrazole-linked carbonitrile-based Schiff base derivatives have been prepared in the present study following a two-step pathway of reactions and tested as a dual inhibitor of urease and thymidine phosphorylase (TP). The main target of this study was to develop structurally simple yet biologically active pyrazole-based scaffolds for targeting enzymes involved in bacterial infections and cancer-related angiogenesis. The originality of this research lies in the rational synthesis of a pyrazole-carbonitrile core bearing Schiff base functionality, and in the thorough examination of the structure-activity relationship (SAR) through the in vitro, in silico and quantum chemical studies. The compounds synthesized were structurally verified by the use of the NMR spectroscopy of H-1 and (1)3C and screened against enzyme inhibition. Some of the derivatives showed better activity than the standard inhibitors, with compounds 4 (13.47 +/- 1.12 mu M for urease; 4.04 +/- 1.78 mu M for TP), 11 (14.75 +/- 1.53 mu M; 4.42 +/- 0.98 mu M), and 8 (17.93 +/- 1.98 mu M; 5.73 +/- 2.16 mu M). The results of molecular docking showed favorable binding interactions in the active sites of urease (PDB ID: 4UBP) and TP (PDB ID: 4EAD). In order to confirm binding stability, 100 ns molecular dynamics simulations were conducted, which confirmed stable ligand-protein complexes, especially between compound 8 and urease and compound 4 and TP. DFT calculations were used to understand electronic stability and reactivity, and ADME analysis identified drug-like properties acceptable for the lead compounds.
A series of benzimidazole-based triazolo-thiadiazole derivatives (1-20) were synthesized and evaluated for their inhibitory activity against alpha-glucosidase and alpha-amylase to assess their antidiabetic potential. All synthesized compounds were characterized by Nuclear Magnetic Resonance Spectroscopy and High Resolution-Electron Ionization Mass Spectrometry. All analogs showed excellent inhibitory potential for both enzymes. The most potent compound among the series is analog 5, having dihydroxy substitution on phenyl ring showed excellent inhibition for alpha-amylase with (IC50 = 0.4 +/- 0.1 & micro;M) and alpha-glucosidase (IC50 = 0.6 +/- 0.1 & micro;M) when compared with standard drug acarbose (IC50 = 10.4 +/- 0.1 & micro;M and 10.4 +/- 0.1 & micro;M) respectively. Structure activity relationships have been established for all compounds. Further molecular docking study was performed to understand the binding interaction between potent molecules and enzyme active site. The results were strengthened by performing molecular docking studies of most potent compounds 4, 5, and 12 with the binding affinity -12.12 kcal/mol, -13.25 kcal/mol, -12.90 kcal/mol.
