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Negligent discharge of organic toxic substances, such as antibiotics, pharmaceutical wastages, and pesticides, into water sources is a global issue that significantly endangers human health and aquatic ecosystems. Ornidazole (ONZ) is a antiprotozoal drug often found in the environment at low concentrations, posing risks to both humans and ecosystems, making the detection of ONZ crucial to prevent environmental harm. This study emphasizes the importance of electrochemical detection of ONZ drug using a fabricated Barium Molybdate (BaMoO4) anchored on graphitic carbon nitride (g-C3N4). The structure was investigated using different physicochemical techniques to analyze its structural morphology, including X-ray diffraction, Fourier-transform infrared spectroscopy, and field-emission scanning electron microscopy. We conducted electrochemical differential pulse voltammetry studies on different modified electrodes to detect ONZ. Among them, (BaMoO4/g-C3N4/GCE) composite exhibited a wide linear range of (0-700 mu M), a low detection limit (0.0212 mu M), and a high sensitivity of 5.44 mu A mu M-1 cm-2. This enhanced performance is attributed to the synergistic interaction between BaMoO4 and g-C3N4. Further, the effect of pH and sweep rate on the current response toward ONZ was studied. The material demonstrated acceptable reproducibility, repeatability, and stability for ONZ sensing and showed promising results in real-time sample analysis. Simple and straight forward ultrasonication synthesis of nanocomposite designNanomolar level detection of ornidazole at 21.2 nmExcellent reproducibility, repeatability, selectivity and stabilityDetection of antiprotozoal drug in blood and river water in real sample analysis.
Single-crystal X-ray diffraction (SC-XRD) data of all the three molecules (A,B &C) share a similar half-chair piperidine conformation, but differ in their supramolecular geometries and packing arrangements due to their difference in the peripheral substituents. Molecule B, substituted with electronegative fluorine atom, exhibited a compact packing, while Molecule C, bearing chlorine, showed increased torsional angles and cell volume due to steric hindrance induces by its atomic radii. The results of Hirshfeld surface analysis is in correlation with the results of SC-XRD, where Molecule B displayed a dense interaction profile with significant H center dot center dot center dot F and C center dot center dot center dot H interactions contributing to its greater packing efficiency. In contrast, Molecule C exhibited a less directional and weaker H center dot center dot center dot Cl contacts, resulting in a less cohesive crystal lattice. Molecule A, on the other hand lacks halogen substituents, has been dominated by van der Waals H center dot center dot center dot H interaction. DFT studies further corroborated these findings by revealing that, Molecule C has the most favorable electronic configuration with a lower HOMO-LUMO gap and higher dipole moment, indicating better electronic reactivity and stabilization. Molecule B, while electronically stable, showed less optimal frontier orbital overlap due to spatial distortion, and Molecule A has the highest energy gap ,which indicates that molecule A has a lesser reactivity compared to molecule B and C. These combined structural and electronic features are directly mirrored in the outcomes of molecular docking analysis. Molecule B exhibited the highest binding affinity to CA IX (-9.81 kcal/mol), by forming a strong hydrogen bonds and It-interactions with the residues of the catalytic site of the target protein. Molecule C followed with moderate affinity (-9.07 kcal/mol), has been hindered with steric effects of chlorine atom, while Molecule A showed the lowest interaction strength (-8.26 kcal/mol) compared to molecule B and C, consistent with its simpler geometry and limited electronic activation. Together, these results confirm that the halogen substitutions(F,Cl), particularly fluorine atom in Molecule B not only improves crystal packing ,but also enhances the biological affinity towards the target protein (CA IX) reinforcing its potential as a lead candidate for TNBC therapy compared to the standard drugs.
In this study, we report a one-step hydrothermal synthesis of sheet-like praseodymium molybdate (Pr2(MoO4)3) and its application as a promising electrode material for high-performance asymmetric supercapacitors. Detailed structural and surface analyses were employed using X-ray diffraction and scanning electron microscopy confirm the formation of a pure, crystalline Pr2(MoO4)3 phase with unique sheet morphology, offering an enlarged surface area and efficient ion diffusion pathways. X-ray photoelectron spectroscopy analysis revealed mixed valence states of Pr and Mo, enhancing redox activity. When tested in a three-electrode setup, the Pr2(MoO4)3 fabricated nickel foam (Pr2(MoO4)3/NF) achieved a high specific capacitance of 669.14 F/g at 1 A/g with excellent cyclic stability (91.5% after 2000 cycles). The fabricated asymmetric device (Pr2(MoO4)3)//AC) exhibited a specific capacitance of 27.76 F/g at 1 A/g, an energy density and power density of 9.55 Wh/kg and 2400 W/kg, and retained 87.9% of its initial capacitance after 10,000 charge-discharge cycles, demonstrating excellent long-term electrochemical stability. The observed electrochemical performance originates from the reversible multivalent redox transitions of Pr and Mo centers within Pr2(MoO4)3, which facilitate rapid charge transfer and stable ion diffusion, positioning it as a promising electrode material for next-generation energy storage devices.
A fluorinated spirooxindole-based piperidine derivative was synthesized and structurally characterized. The molecular structure of the compound 1-Methyl-4-(2-fluorophenyl)pyrrolo-(spiro[2.3 '']oxindole)-spiro[3.3']-5'-(2-fluorophenylmethylidene)-1'-N-(propargyl)piperidin-4'-one was confirmed by SC-XRD. In this compound, the pyrrole ring is in a twisted envelope conformation while the central piperidine ring adopts a half-chair conformation. The intermolecular hydrogen bond interactions [N(2)-H(2A)& mldr;O(2)] and [C(20'B)-H(20'B)& mldr;F(1)] play an important role in reinforcing the lattice cohesion. Hirshfeld surface analysis correlated well with the crystallographic data, quantitatively confirming intermolecular interactions. The two-dimensional fingerprint plots verified the contacts that contribute to the crystal packing(C & centerdot;& centerdot;& centerdot;H/H & mldr;C (25.5%), H & centerdot;& centerdot;& centerdot;H(52.2%), and H & centerdot;& centerdot;& centerdot;F/F & mldr;H(10.4%)). Density Functional Theory (DFT) analysis quantifies the higher electronic stability of the molecule with a wide HOMO-LUMO energy gap (6.498 eV). Molecular docking studies of the title compound against the tyrosine kinase domain (PDB ID: 4L23) showed a strong binding affinity (-11.86 kcal mol(-)(1)), compared to the standard drugs like letrozole. which was further corroborated by molecular docking simulations studies which demonstrated a stable protein -ligand complex formation over a long time period trajectory of 300 ns, which is further supported by MM-PBSA free energy calculations. These integrated results from all the studies confirmed the inhibition potential of the fluorinated spirooxindole scaffold against breast cancer.
The multiferroics cerium substituted La0.85Ce0.15FeO3 (LCFO) and zinc substituted La0.65Zn0.35FeO3 (LZFO) have been prepared by high -temperature solid state reaction route and their structures have been analyzed using XRD and Rietveld refinement techniques. MEM derived charge density study shows that LZFO has slightly high charge density as 0.6593 e/Å3 and 0.9108 e/Å3 along the Fe-O1 and La-O1 bonds than LCFO. LZFO contains small grains and particles with size of about 28 nm and 0.85 µm respectively. The band gap for LZFO multiferroic is found low as 2.12 eV. Both samples exhibit an exchange bias effect that causes its magnetic hysteresis curve to move in a negative direction, demonstrating the coexistence of two distinct magnetically ordered domains (AFM and FM). LZFO has low dielectric constant (807) and its ac conductivity is found as high as 2.68 × 10–3 Ω−1 m−1. The values of electric polarization (Pm) and remanent polarization (Pr) are found to be relatively high (Pm = 39.19 µC/cm2 and Pr = 39.02 µC/cm2) for LZFO than LCFO due to high leakage current. So far, no comparative study has been reported in the literature for Ce- doped LaFeO3 and Zn- doped LaFeO3, even for a single composition. In this article, the physical properties of La0.85Ce0.15FeO3 and La0.65Zn0.35FeO3 have been compared and correlated with charge density, which has not yet been explored in the literature. The effects of secondary (impurity) phase on the magnetic and electric properties are also discussed in this work, which were not addressed in our earlier studies.
