Chemical Physics Impact最新文献

This investigation Extensively explored the synthesis and potential therapeutic applications of derivatives derived from methyl α-d-mannopyranoside. It encompasses a wide range of evaluations, including antimicrobial assessments, molecular docking, dynamic simulations, and ADMET analysis. Spectroscopic methods (FTIR, ¹H NMR, ¹³C NMR, mass) were used to confirm the structures of the synthesized mannopyranoside derivatives. This study assessed the antibacterial activity of the strains against a range of both gram-positive and gram-negative bacteria and revealed significant inhibitory effects. In addition, the mannopyranoside derivatives exhibited significant antifungal activity. Additionally, we studied how to improve the thermal, frontier molecular orbital (FMO), and molecular electrostatic potential (MEP) properties of mannopyranoside and its acylated analogs by using density functional theory (DFT). Molecular docking studies provided further evidence of the advantageous antibacterial effects of the mannopyranoside derivatives 3, 6, and 7 against the penicillin-binding protein PBP2a (1VQQ) from the methicillin-resistant binding protein Staphylococcus aureus. The docking results were confirmed via molecular dynamics (MD) simulations, which provided a dynamic view of protein stability. The conformational stability increased in the simulations, and the values of the solvent-accessible surface area (SASA) and radius of gyration (Rg) were found to be consistent and stable. Reduced root mean square fluctuations (RMSFs), facilitated by strong hydrogen bonding interactions, characterize ligand–protein interactions. The toxicological and pharmacokinetic profiles of the molecule were assessed using ADMET analysis. The results showed that the molecule had favorable drug-like features, making it a strong candidate for further development. Overall, these findings indicate that 3-nitobenzoylated mannopyranoside derivatives exhibit considerable potential as therapeutic agents for treating microbial infections.

Metabotropic glutamate receptors (mGluRs) are G-protein-coupled receptors activated by glutamate. A series of 90 novel compounds have been assessed as mGluR5 receptor antagonists. These compounds, selected post-ADMET filtering according to Lipinski's rule of five, represent structurally innovative ligands inspired by promising existing ones. Utilizing the FlexX program, the ligands were docked alongside the reference compound SIB1757 to mGluR5. Docking simulations unveiled compound 14, featuring an ortho-substituted moiety, as the most promising with a binding affinity of -47 kcal/mol, followed by compound 8 at -41 kcal/mol. A total of 31 docked molecules exhibited superior binding affinity compared to reference compounds. Subsequent molecular dynamics simulations over 100 ns confirmed the stability of protein-ligand complexes, establishing the efficacy of the selected compounds as negative allosteric modulators of mGluR5.G

The inclusion of lead in the Champion perovskite material MAPbI₃ is a detrimental factor in the commercialization of lead based perovskite solar cells. This is mainly due to the toxicity of lead and also due to degradation of MAPbI₃ in ambient condition into hazardous chemicals which are toxic to the environment [1]. Due to these factors, though the Hybrid Organic Inorganic Lead based PSCs exhibit excellent photovoltaic effect and photo conversion efficiency (PCE), yet numerous theoretical and experimental studies have been done to replace lead with suitable elements such as Sn, Ge, Bi etc. This research work focusses on replacing Pb from MAPbI₃, with different wt% of Bi such as 1%, 2%, 4% and 8% and analyzing its effect on the stability and efficiency of the PSC. These solutions of Bi doped perovskite are coated on the FTOs and are fabricated under room ambient condition in the sandwich structure. The results exhibit lower efficiency of Bismuth doped PSCs but it shows remarkable stability comparable to that of MAPbI₃.

Red-emitting phosphors are crucial for sustainable white-light-emitting diodes (WLEDs) used in lighting. These materials significantly enhance the lighting and backlit display quality of phosphor-converted white LEDs (pc-WLEDs) by overcoming red deficiency. Luminescent properties of rare earth activated fluoride based inorganic compounds are most investigated due to its excellent spectral characteristics. In this paper we report the novel Na₂LiAlF₆ luminescent host material activated with Eu³⁺ rare earth ions synthesized by wet chemical method. The spectral analysis revels the excitation spanning in near UV region while emission spectra depict characteristic peaks transitioned in accordance with ⁵D₀ to ⁷F₁ and ⁷F₂. Effect of concentration quenching, Color purity and temperature studied briefly which demonstrates that the prepared red emitting phosphor is useful in various device applications such as phosphor converted White light emitting diodes for fulfilment of red deficiency, solid state lighting, display technology as an essential red component.

Developing a high-efficiency catalyst with both superior low-temperature activity and good sulfur and water resistance is still challenging for the NH3 selective catalytic reduction (SCR). Herein, a series of Mn- and Fe-doped CrMoOx/TiO₂ catalysts were elaborately designed and the Cr₃Mo₆Mn₂/TiO₂ catalyst exhibits the best NO_x conversion rate, reaching 81. 8 % at 90 ℃ and closing to 100 % at 150 ℃, and the NO_x conversion reach ∼71 % at 150 ℃ for 30 h in presence of H₂O+SO₂. A series of characterization studies revealed that the abundance of Lewis acidic sites on the catalysts and the protective effect of Mo are conducive to the enhancement of SO₂+H₂O resistance. cr₃Mo₆Mn₂/TiO₂ dominates the SCR reaction through the Eley-Rideal (E-R) pathway between adsorbed NH₄⁺/NH₃ and gaseous NOx, generating N₂ and H₂O. This work provides a new strategy for improving the tolerance of chromium-based oxide catalysts to sulfur dioxide and water at low temperatures.

Doping is a promising route to improve photodegradation performance of wide bandgap semiconductors and has drawn attention for the fabrication of efficient sun light driven photocatalysts. We have reported a simple wet chemical fabrication of Pr doped ZnO nanorods with strong photodegradation efficiency in the decolorization of organic pollutants such as synthetic dyes and antibiotic levofloxacin. The influence of Pr doping on the structure, lattice parameters and morphology of nanostructured ZnO were investigated via XRD, Raman spectroscopy and FESEM, while PL and UV–visible spectroscopy were employed to study the optical absorption and photocatalytic response. The results revealed that Pr⁺³ ions are successfully substituted in ZnO lattice and band gap of the doped ZnO photocatalysts shifted slightly to the visible region. Photocatalytic capability of ZnO nanostructures was significantly improved upon Pr doping and amongst all 0.5 % Pr doped ZnO nanorods exhibited superior photodegradation ability under sunlight illumination. The enhanced photodegradation performance is attributed to improved light utilization, high defect concentration and effective separation of photoinduced charge carriers. The degradation mechanism along with the scavenger trapping experiments has been proposed which showed that hydroxyl radicals are the dominating active species involved in the decomposition of pollutant.

In the present work, a novel coordination polymer {[Cu(phen)(Tmdipy)(NO₃)H₂O](NO₃) 2.5(H₂O)}_n (phen = 1,10-phenanthroline, Tmdipy = 4,4′- Trimethylenedipyridine), has been prepared and structurally determined by elemental analysis, IR, EPR, UV–visible and single-crystal X-ray crystallography. The complex crystallized in triclinic space group P -1, and the copper(II) shows a distorted octahedral geometry, with Jahn-Teller distortion occurring in the (4 + 2) CuN₄O₂ coordination sphere. The crystal structure evidences that the CP1 is formed of dinuclear [Cu(phen)(Tmdipy)(NO₃)(H₂O)]₂ units weakly connected by nitrate anions giving rise to 1D polymeric chain structure. EPR measurement confirms about the distorted octahedral geometry of the complex. By using UV–Vis absorption, fluorescence spectroscopy, and cyclic voltammetric techniques, the binding studies of copper(II) complex with calf thymus DNA (CT-DNA) were investigated. Additionally, the gel electrophoresis method was used to examine the cleavage of pBR322 DNA by copper(II) complex and exhibited potent cytotoxic effects against human cell line (HepG2). Finally, magnetic properties, molecular docking studies and photoluminescence characteristics have been evaluated.

The Nickel Tungstate nanomaterial was synthesized by the green synthesis method. The powder x-ray diffraction analysis was carried out for Nickel Tungstate and its crystalline nature was identified. The optical properties of the Nickel Tungstate were studied. The surface morphology of the Nickel Tungstate was tested using a scanning electron microscope (SEM). The surface area analysis was obtained by BET analysis. X-ray photoelectron Spectroscopy was used to identify the Binding energy of the materials. The electrochemical properties were investigated using Cyclic Voltammetry (CV), Electrochemical Impedance Spectroscopy (EIS), and Charge-Discharge (GCD). The highest cyclic stability for 10,000 charge and discharge cycle was reported in this paper with good retention at 98 %. NiWO₄ NPs electrode material shows high specific capacitance values of 425 F g⁻¹, 300 F g⁻¹ and 605 F g⁻¹ at a current density of 3 mA/g for pH5, pH6 and pH7 respectively.

Protein-based biomaterials such as thin films have an edge over synthetic and bio-based polymers, due to their biodegradability in addition to other interesting properties. Proteins can be utilized to create such materials with specific functional characteristics. We report the preparation of transparent human serum albumin thin films in presence of CTAB-capped gold nanorods with different compositions of protein as well as the plasticizer i.e., sorbitol. The mechanical properties, surface topology, morphology, molecular structure, moisture content, total soluble material, biodegradability, antibacterial activity and optical properties have been investigated. Gold nanorods act as crosslinkers and sorbitol as a plasticizer increases plasticity and hardness of the films. The films deposited are biodegradable, water soluble and flexible in nature. AFM images reveal a pattern on the surface with different average heights with an increase in surface roughness with the addition of sorbitol. NINT studies show increased hardness and elastic modulus with the same amount of sorbitol but higher amounts of protein. Fourier Transform Infrared spectroscopy studies indicate the change in molecular structure of the films, in terms of a change in the hydrogen bonding network that impacts the water content and hardness of the films. Most importantly the films show antibacterial property, modulated by the composition used. The interesting features and the enhanced mechanical properties pave the path for potential applications of the films. The study shows that the optimization of the composition is crucial to achieve the desired film material with required properties.

The first aim of this work was a systematic experimental and theoretical study of the basal-spacing and characteristics of X-rays diffraction-peaks (positions, intensities, crystallites size...), versus the polymer-density, for a natural bentonite-poly(ethylene glycol) composite. The natural bentonite was extracted from a deposit located in Eastern Rif chain of Morocco (near Nador-city). The basal distance and diffraction-peaks characteristics were measured using X-Rays Diffraction (XRD) method, first, for raw bentonite, and second, for bentonite-poly(ethylene glycol) composites. In particular, measurements reveal the existence of a series of montmorillonite-phases (crystallites) of different sizes within the composites. Afterwards, we have developed a powerful theoretical approach based on Renormalization Theory, and obtain exact scaling relations for the physical quantities of interest. We have compared our theoretical predictions with our experimental data dealt with the considered natural bentonite-poly(ethylene glycol) composites, and found that theory and experiment are in good agreement. Also, as a complementary experimental study, we achieved a detailed analysis of pure PEG, natural bentonite and Bentonite-PEG composites using the so-called Fourier Transform Infrared Spectroscopy (FTIR) tool. A comparison between these complexes show that the polymer-density affects drastically the stretching and bending vibration modes.