The temperature-dependent Debye–Waller (DW) factor in the X-ray absorption fine structure (XAFS) of lead (Pb) metal has been studied under the influence of thermal disorder. This factor is calculated explicitly based on the many-body perturbation approach, utilizing the correlated Debye model and anharmonic effective potential. The thermodynamic parameters of Pb have been regarded as the phonon dispersion relations and the quantum and anharmonic effects. The numerical results for Pb in the temperature range of 0–600 K fit well with those obtained from the experimental data and the fitting data. Furthermore, a good agreement has also been observed between the theoretical and experimental Fourier transform magnitudes |χ(R)| derived from the k 2-weighted XAFS spectra, particularly around the first-shell peak position. The obtained results indicate that the present calculation model can efficiently study the anharmonic XAFS DW factor of Pb in temperature dependence.

A study of the limits of detection of 19F-observed nuclear magnetic resonance experiments on example polyfluorinated analytes (potassium perfluorobutane sulfonate and 1,1,1,3,3-pentafluorobutane) is presented. The study employed conventional commercial spectrometers with superconducting magnets, one system highly optimized for 19F sensitivity, and another system with more standard equipment. On the more sensitive system, both test analytes were detected at 1 µg/mL. As examples of core experiments for structural characterization of nontargeted analytes, the limits of detection for 19F correlation spectroscopy (COSY) and the 19F-13C heteronuclear single quantum coherence (HSQC) two-dimensional experiments were determined; all expected correlations reported in the former at 10 µg/mL with a 1 h acquisition time, and in the latter at 1,000 µg/mL with a 14 h acquisition time. Susceptibility-matched tubes offered an effective 50–90% sensitivity boost for mass-limited samples; smaller diameter standard cylindrical tubes offered a more modest benefit.

A novel bulk sensor membrane with exceptional selectivity and sensitivity has been designed for detecting trace levels of holmium ions (Ho3+) through the application of a polymer-based inclusion membrane (PIM). This innovative membrane has been examined for its effective-ness in analyzing Ho3+ in biological, and environmental samples. The polymer inclusion membrane (PIM) is composed of 30% di(2-ethylhexyl)phosphoric acid (D2EHPA) as the transport carrier, 60% poly(vinyl chloride) (PVC) serving as the structural polymer, 7.0% o-nitrophenyl octyl ether (o-NOPE) functioning as the plasticizer, and 3.0% Solochrome Black T (SBT) as the colorimetric reagent specifically for Ho3+ detection. In this research, Ho3+ ions are absorbed into the PIM forming an Ho3+-D2EHPA complex, which then interacts with SBT, resulting in a pink Ho3+-SBT complex (λ max = 587 nm). The impact of various parameters on the fabrication of the PIM was utilized such as pH levels, the quantity of additives and SBT, and response time, all of which significantly influence the sensor’s performance. Under optimal conditions, the sensor membrane demonstrates a quantification limit (LOQ) of 6.0 ng mL−1 and a detection limit (LOD) of 1.8 ng mL−1. The developed membrane sensor demonstrates outstanding durability, consistency, and an extended operational lifespan, making it highly suitable for the precise and reliable measurement of Ho³+ ion levels. It was efficiently regenerated using a 0.1 M HCl solution, ensuring a reversible and repeatable response with a relative standard deviation (RSD) of at least 1.90%. Moreover, the SBT-integrated PIM sensor was effectively utilized for identifying Ho3+ ions in actual biological and environmental specimens.

Betamethasone dipropionate (BMD) is an Food and Drug Administration (FDA) approved glucocorticoid derivative used as an anti-inflammatory drug, and this sparked current research interest because of its utilization in pharmaceuticals as an anti-allergic and immune suppressive agent. Atopic dermatitis continues to rise globally. In recent years, the increasing global risk of atopic dermatitis, being a severe menace to humans, and it is imperative to advance the development of an effective drug with desirable and specific properties. The BMD molecule helps to reduce the symptoms of atopic dermatitis. The physicochemical characteristics of BMD are predicted using the Density Functional Theory (DFT) method. The exploration of structure–activity relationship of the BMD molecule provides a pathway in developing novel antioxidant and anticancer drugs. The DFT/B3LYP/6–311G (d,p) basis set was used to optimize BMD. The Natural Bond Orbital (NBO) analysis was employed to elucidate the system delocalization, hyperconjugative intramolecular interactions and molecular stability. The NBO analysis shows the existence of C-H…O intramolecular interactions. BMD is characterized by utilizing FTIR and FT-Raman, and the normal vibrational modes are assigned. Frontier molecular analysis reveals a small energy gap (ΔE), indicating high reactivity in BMD. The Molecular Electrostatic Potential (MEP) predicts the possible location for binding, which is responsible for the pharmaceutical activity. The BMD molecule distributions of charge are predicted using Mulliken and Natural population analysis. Radical scavenging predicts BMD as a potential molecule possessing antioxidant properties. The MTT (3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide) study shows BMD as a potent anticancer agent.

In this study, a resonance Rayleigh scattering (RRS) method was developed using glutathione (GSH)-capped lead sulfide (PbS) quantum dots as a sensor for the detection of nortriptyline in real biological samples. Various techniques, including FTIR, XRD, SEM and TEM, were used to characterize the sensor. The scattering intensity (ΔI RRS) signal was detected by a fluorescence detector at λ(ex) = 327 nm. A linear response for nortriptyline was observed in the range of 0.002 to 0.2 µM. The current response was proportional to the nortriptyline concentration with a R2∼ 0.99. The relative standard deviations of (±1.2%), and detection limits (3S/m) of the method (0.002 µM), in time 50 s, and acetate buffer solution) were obtained. Furthermore, the GSH-capped PbS quantum dot sensor, combined with the RRS technique, was successfully applied for the analysis of nortriptyline in tablet formulations, achieving high recovery rates (98.2–99.5%) and low RSD values (<2%). The method was also evaluated for its environmental sustainability and applicability using the Green Analytical Procedure Index (GAPI) and the Blue Applicability Grade Index (BAGI). The proposed approach offers a reliable and eco-friendly option for the analysis of pharmaceutical, human fluid and clinical samples with commendable accuracy and precision.

Using poppy flower extract and spray pyrolysis, this study successfully demonstrates the environmentally friendly synthesis of ZnO nanosheets (ZnO NShs) for electrochemical detection applications. It investigates and characterizes zinc oxide (ZnO) samples synthesized from poppy flower extract, which are subsequently coated onto copper substrates (ZnO/Cu) via pneumatic spraying using the spray pyrolysis (SP) technique. The samples were analyzed both before and after annealing at 400 °C. The synthesized films were thoroughly characterized using various techniques, including X-ray diffraction (XRD), ultraviolet-visible (UV-Vis) spectroscopy, and scanning electron microscopy (SEM). These analyses confirmed the formation of ZnO NShs with well-defined structural and morphological properties. Additionally, the electrochemical properties of the ZnO films were evaluated in the presence of a Na2SO4 electrolyte using cyclic voltammetry (CV). The green synthesis of ZnO films demonstrates high selectivity for the detection of D-glucose and paracetamol. The simplicity of the biosynthesis process, combined with the cost-effectiveness of production and the superior electrochemical performance in detecting D-glucose and paracetamol, highlights ZnO as a promising material for the development of multifunctional sensors capable of simultaneously detecting these two compounds.

Lanosterol is a natural steroidal molecule that is used as an anti-cataract agent. In the present work, binding interactions between lanosterol and serum albumin were determined using different spectroscopic techniques and molecular docking. UV absorption spectroscopy showed the formation of a ground-state complex between lanosterol and serum albumin. Fluorimetric analysis showed that lanosterol quenched the intrinsic fluorescence of BSA through a static quenching mechanism with a binding constant of 6.19 × 107 M−1 at 297 K. Thermodynamic parameters showed that the reaction was spontaneous, and the main interacting forces of this complex were found to be hydrophobic. Circular dichroism showed stable secondary structural changes in BSA and HSA when binding with lanosterol. This indicated the conformational changes in the structure of the protein during the binding of this compound. FT-IR spectra also confirmed the changes in the secondary structure of albumin. NanoDSF studies showed increased protein stability in 9.75–78 µM concentrations of lanosterol. Docking studies showed the binding of lanosterol at site I through hydrophobic interactions. Since no information is available regarding binding studies between lanosterol and serum albumin, this study may provide initial insights about lanosterol-albumin interactions that can further investigate pharmacological properties.

This investigation employs a comprehensive analytical approach, combining fluorescence spectroscopy, UV spectroscopy, circular dichroism, three-dimensional fluorescence spectroscopy, synchronous fluorescence spectroscopy, and molecular docking simulations to elucidate the molecular interactions between Fulvic Acid (FA) and β-lactoglobulin (BLG). The experimental results reveal a static quenching mechanism in the FA-BLG system, supported by Stern-Volmer analysis showing a binding constant (KA) and approximately one binding site (n ≈ 1) at 298 K. UV-vis spectral analysis confirmed the binding affinity (KA = 2.41 × 103 L/mol) through independent methodology. Thermodynamic analysis demonstrates the spontaneous nature of this interaction, with negative values for ΔH, ΔS, and ΔG suggesting the predominant involvement of van der Waals forces and hydrogen bonding. FRET-based calculations establish an intermolecular distance of 3.083 nm, verifying non-radiative energy transfer between the molecules. Structural characterization indicates that FA binding induces notable alterations in BLG’s conformation, particularly affecting the microenvironment of tryptophan residues through enhanced polarity and reduced hydrophobicity. These structural perturbations imply potential modifications to BLG’s biological functionality. The study provides novel perspectives on FA’s antioxidant properties at the molecular level, highlighting its capacity to modulate protein structure and activity. Synchronous fluorescence reveals a 4 nm red-shift in tryptophan residues, indicating specific microenvironmental changes. These findings contribute significantly to both fundamental understanding and potential biomedical applications of FA, particularly regarding its interaction with biologically relevant proteins and possible therapeutic implications.

The water ecosystem of high-altitude regions is being impacted by a changing global climate pattern as well as various localized anthropogenic activities which may affect flow of trace elements to animals and human beings. However, little studies ever conducted in Ladakh; high altitude area on bioaccumulation of different elements and metals in dairy cattle. This study was conducted to assess the trace elements and metals status in various water sources, followed by the determination of trace elements flow from these water sources to dairy cattle in Ladakh. Hand pump (HP) water, Indus River (IR) water and blood and milk samples of Jersey cross-bred cattle’s were determined by using Inductively Coupled Plasma Optical Emission Spectroscopy (ICP-OES). All the data analyzed by Pearson’s correlation coefficient (r) method to find the elemental flow in the food chain. Trace elements like iron (Fe), potassium (K), manganese (Mn), and selenium (Se) were higher in the hand pump water and river water than the normal level. Fe and zinc (Zn) levels in serum, milk, and sulfur (S) in milk were higher than the normal levels as prescribed by different international organization. Whereas, calcium (Ca) and Mn level in water sources indicated a significantly positive correlation with their level in serum and milk of dairy cattle. These findings revealed that most of the trace elements and metals level in hand pump water and river water were within the drinkable limit for dairy cattle except Fe, K, Mn, and Se. From this study, it might be concluded that water sources were suitable drinkable for drinking of dairy cattle. Trace elements flowed from the water sources to dairy cattle was very low.

We herein report the design, synthesis, and biological activities of substituted imidazo[4,5-b] indoles 5(a–f) as a powerful antioxidant and anti-Alzheimer’s disease activity. The synthesized molecules were characterized using spectroscopic techniques, including infrared spectroscopy, nuclear magnetic resonance (1H and13C), mass spectrometry, and elemental analysis. The predictions regarding drug-likeness and toxicity, including favorable bioavailability of all the synthesized compounds, were disclosed. Furthermore, these newly synthesized compounds 5(a–f) demonstrated excellent inhibitory potential against peroxidase, acetylcholinesterase (AChE), and butyrylcholinesterase (BChE). Among the compounds, compound 5f showed excellent inhibitory activity with IC50 values of 08.52 ± 0.32 μM, 05.29 ± 0.09 μM, and 08.28 ± 0.10 μM against peroxidase, AChE, and BChE, respectively. Finally, the compounds described above were subjected to in silico molecular modeling against cytochrome c peroxidase (PDB ID: 2X08), AChE (PDB ID: 7E3H), and BChE (PDB ID: 4BDS). The compounds exhibited excellent binding interactions with all the proteins synthesized above.