Band 238, Heft 1

Gadolinium-based photocatalysts have gained interest in the past few years for their exceptional qualities and are currently being explored as potential photocatalysts for the degradation of organic pollutants and environment restoration. This review paper presents an in-depth examination of the photo-catalytic capabilities of Gadolinium-based nanoparticles (Gd-NPs) and their wide range of applications in the treatment of wastewater and other pollutants. The production processes, optimization variables, modifying procedures, diverse applications, and anti-stokes-up transformation features of Gd-NPs (GdFeO 3 ) have been discussed. Furthermore, it also intends to better understand the redox properties, charge transport, bandgap tenability, blemish management and harmful effects of Gd photocatalysts. The disadvantages of Gadolinium-based small particles remained reviewed and addressed with modified approaches. These findings of literature suggest that Gd-NPs, nano-composite material/heterojunctions, or upconversion nanomaterials are being intensively reported in literature as photocatalytic materials. As a whole, this study offers light on current breakthroughs in Gd-based nanomaterials in regard to their uses in pollution elimination, and to control over environmental pollution and toxicity.

Herein bimetallic nanoparticles of Co–Mn were prepared using metal-organic framework (CoMn 2 (C 2 O 4 ) 3 ·6H 2 O) as a starting material. Initially, the bimetallic organic frame work was prepared which was then subjected to pyrolysis to get the desired product. Techniques like scanning electron microscopy (SEM), Energy-Dispersive X-ray spectroscopy (EDX), X-ray Diffraction (XRD), and Fourier Transform Infrared Spectroscopy (FTIR) were used to characterize the bimetallic nanoparticles. These analyses revealed that the Co–Mn nanoparticles consisted of finely distributed Mn and Co, along with O in the composites. XRD data confirmed the presence of nano-scale ranges and alloy formation between Co–Mn. The nanoparticles were employed as adsorbent for methyl violet adsorption, with optimized conditions found to be pH 9, temperature 333 K, adsorbents dosage of 0.01 g, and 30 min of contact time. The pseudo-second-order kinetic model best described the adsorption kinetics data whereas Langmuir isotherm exhibited the closest fit, with a maximum adsorption capacity of 625 mg/g at 333 K. Thermodynamic parameters indicated endothermic processes, with Δ H ° = 15.155 kJ mol −1 , and the process to be spontaneous with negative Δ G ° values −0.303, −0.831, and −1.886 (kJ mol −1 ) at 293 K, 313 K, and 333 K, respectively. The Δ S ° value of 52.76 J mol −1 K −1 suggested increased disorder at the solid-solution interface during adsorption. The adsorbent could be effectively used in reclamation of dyes loaded water as alternative of activated carbon.

Spherical magnetite nanoparticles were employed in the almost all magnetic based drug delivery studies. But as we all know the shape of employed particles is one of the major deterministic properties that can significantly affect the physicochemical and biological features of nanostructures and so can fluctuate efficiency of drug delivery. However, it is worthy of consideration that so far no study has investigated the effect of the shape of nanoparticles in drug delivery. To some extent this deficiency in publications may be due to the fact that the synthesis of other forms of magnetite nanoparticles is not as developed as spherical nanoparticles. But recent experiments paved the way for the synthesis of magnetite nanoparticles specially magnetite nanorods (MNRs). So, for the first time, in the current experiment magnetite nanospheres (MNSs) and MNRs were compared in the potential for drug delivery. Chitosan is a natural and biocompatible compound that widely employed as coating material for the fabrication of anticancer drug nano-carriers. So in the present study this carbohydrate was chosen as coating material for the magnetic nanostructures. MNSs were synthesized via a co-precipitation reaction, and MNRs were obtained from the chemical reduction of iron oxide hydroxide (FeOOH) nanorods. Both nanostructures were loaded with methotrexate (MTX), and the release of the drug was measured. The chitosan-coated MNSs (C@MNSs) were 7–18 nm in diameter, and the chitosan-coated MNRs (C@MNRs) were 5–21 nm in width and 29–108 nm in length and had a porous structure. The C@MNSs had a magnetic saturation of ∼80 emu/g, whereas that for the C@MNRs was ∼45 emu/g. The synthesized nanostructures exhibited low toxicity and were able to release the drug inside the cells. The findings of this study demonstrate the suitability of C@MNRs as an alternative to spherical nano-carriers for the efficient and contained delivery of anticancer drugs to designated target cells.

The objective of this study was to test the antibacterial activity of copper nanoparticles (Cu NPs) against bacterial pathogens by green synthesizing them from aqueous extracts of garlic husk. The synthesized Cu NPs were examined by UV-visible (UV-VIS) spectroscopy at (200–400 nm), Fourier transform infrared (FTIR) spectroscopy, X-ray diffraction (XRD) analysis, transmission electron microscopy (TEM), and zeta potential analysis. The findings supported the capping, reduction, and production of Cu NPs with an average crystalline size of 14 nm in the husk extract. The minimum inhibitory concentration technique (MIC test) was used to measure the antibacterial activity against Gram-positive ( Escherichia coli, Vibrio cholera ) and Gram-negative ( Bacillus cereus, Staphylococcus aureus ) microorganisms. The lowest concentration required for inhibiting the growth of the bacterial strains ranged from 34.7 to 43.04 μg/ml. The above findings suggest that greenly synthesized Cu NPs made from garlic agro-waste may have potential uses in the realm of nanomedicine as an antibacterial drug in the treatment and prevention of bacterial infections due to their superior antibacterial activity.

Urea and its derivatives play a significant role in modern organic chemistry and find application in various fields. This study presents the results of investigations of N-methylurea crystalline hydrates. Initial N-methylurea and its crystalline hydrates have been examined by FTIR spectroscopy and X-ray diffraction analysis. It has been found that the incorporation of water molecules into N-methylurea crystals leads to a shift of intensity peaks in both the FTIR spectra and X-ray diffraction patterns. Methylurea crystalline hydrates in the gaseous phase have been additionally explored within the density functional theory at the B3LYP/6-31+G(d,p) level and the theory of atoms in molecules. The nature of water and methylurea molecular interactions via hydrogen bonds have been studied using the electron localization function and noncovalent reduced density gradient. The thermodynamic and nonlinear optical properties of methylurea crystalline hydrate have been determined. The atoms in molecules, electron localization functions, and localized orbital locator topological analyses have been carried out to elucidate the nature of hydrogen bonds in methylurea crystalline hydrates.

The utilization of industrial waste for valuable product synthesis is essential for mitigating the environmental impact of climate change and managing waste disposal challenges. Industrial waste is always a big challenge for global warming. In this study, a novel fungus strain was isolated, and identified as Aspergillus oryzae (AKMS), from the oily surface of industrial effluent from an oil industry. Submerged fermentation was exploited to achieve maximum lipases production. A sequence of batch experiments was performed, altering five primary components: sucrose (for carbon), molasses (constituting nutrient mix), yeast extract (as nitrogen supply), sunflower oil (used as an activating agent), and Tween-80 (functioning as an emulsifying agent). These elements are recognized for their substantial impact on the proliferation of microorganisms and, consequently, the synthesis of lipases. The maximum lipase activity for each ingredient was determined, with sucrose showing 2.4 ± 0.539 U/mL at 0.15 g/L, molasses at 1.499 ± 0.291 U/mL at 0.25 g/L, Tween 80 % at 3.33 ± 0.484 U/mL at 0.25 g/L, sunflower oil at 7.49 ± 0.282 U/mL at 1 % v/v, and yeast extract at 4.165 ± 0.841 U/mL at 0.075 % v/v. The optimization of the lipase production and activity was done by using RSM (Box–Behnken design) with the 41st run yielding the maximum activity of 9 U/mL, while the 25th run showed the minimum activity of 4 U/mL, enzyme estimation (U/mL and U/g), glucose (g/L), and dry cell mass estimation (g/L) were monitored up to 120 h of fermentation in a custom-made fermenter with a working volume of 7 L. The highest production of extracellular and intracellular lipases (27.4 ± 0.378 U/mL and 25.4 ± 0.208 U/g, respectively) was observed at the 40 h interval, with the highest value of dry cell mass at 20 g/L. Glucose concentration initially peaked and subsequently decreased over time. A. oryzae exhibited the capability to produce triacyl glycerol acyl hydrolases, demonstrating its potential significance in biotechnological applications. These novel findings shed light on the efficient utilization of oil industry waste soil for isolation of microorganism for sustainable lipase production and highlight the biotechnological promise of the novel isolated fungal strain, which was reported first time in this study.

We report the rate of electron transfer reaction of complexes, cis -[M(ED) 2 (DOD) 2 ] 3+ (1), cis -[M(DP) 2 (DOD) 2 ] 3+ (2), cis -[M(TRE)(DOD) 2 ] 3+ (3), cis -[M(bpy) 2 (DOD) 2 ] 3+ (4) and cis -[M(PA) 2 (DOD) 2 ] 3+ (5) (M:Co, ED: ethylenediamine, TRE: triethylenetetramine, DP: diaminopropane, PA: phenanthroline, C 12 H 25 NH 2 : dodecylamine (DOD) and bpy: bipyridine) and hexacyanoferrate ion in surface active ionic liquids (BMIM)Br were studied at 298–323 K by electronic absorption spectroscopy. Surfactant complexes 4 and 5, which have a higher ETR than complexes 1–3 based on the results obtained, have been explained based on the states of aggregation and hydrophobic transformations between the hydrocarbon portion of the surfactant compounds and (BMIM)Br. As a result, surface-active agent micelles in (BMIM)Br and increase ETR in between the system. The investigation of kinetic statistics outcomes suggest that reduction reaction between surface-active agent Co(III) complexes and hexacyanoferrate occurs via 2 nd order and the ET is proposed as outer sphere. The remarkable increase in the rate for the ETR in (BMIM)Br with increase in the concentration of Co(III) complexes from 1–5. This can be attributing due to the fact those reactants with opposite charges and the amphipilicity of the ligand. The OSET of kinetics have been confirmed by the enthalpy and entropy (Δ S # and Δ H # ) factors, and the isokinetic plots (Δ S # versus Δ H # ) have shown that the reaction’s mechanism does not alter during the (BMIM)Br medium.

The pharmaceutical proprieties of the 2,6-dimethylpiperazine-1,4-diium oxalate oxalic acid compound have been studied and the relevant drug design has been considered. The investigated organic compound with formula (2,6-(CH 3 )C 4 H 10 N 2 ) 2 (C 2 O 4 ) 2 ·H 2 C 2 O 4 (2DPOA) has been synthesized by slow evaporation technique at room temperature of a molar ratio 3:2 mix of oxalic acid and 2,6-dimethylpiperazine. Then 2DPOA has been characterized by IR, 13 C NMR, UV–visible and the DFT calculation at the B3LYP level of theory has been made. The molecular structure and parameters (bond angles and lengths) of the molecule have been optimized using the Gaussian 09 software and compared with the XRD data. The atoms-in-molecules (AIM), electron localization function (ELF), and localized orbital locator (LOL) methods have been utilized to determine the types and nature of noncovalent interactions present within the 2DPOA molecule. These methods offer insights into the characteristics and behavior of these interactions. Furthermore, the presence of these interactions has been confirmed through the Hirshfeld Surface (HS) and reduced density gradient (RDG) analysis. The NBO analysis is employed to assess the charge exchange occurring within the studied compound. The molecular reactive sites have been examined using the molecular potential surface and Mulliken atomic charges. The energy gap between HOMO–LUMO and chemical properties of 2DPOA have been determined within the frontier molecular orbital theory. The UV–Vis spectrum of the 2DPOA molecule has been recorded and examined. The calculated and experimental infrared absorption and nuclear magnetic resonance spectra of 2DPOA molecule have been investigated. Finally, the molecular docking simulation has been used to find novel inhibitors and drugs for the cancer and epilepsy disease treatment.

Victoria blue and methylene green dyes have both been extensively studied due to their numerous applications, including their ability to bind to DNA. Dyes are very important in everyday life with applications in textile, cosmetics, food and pharmaceutical industries. It has been found that some of them adversely affect human health causing severe abnormalities. Among these abnormalities, cancer is of great concern due to its fatal and almost non-recoverable nature. In this work we have studied the binding of two dyes namely Victoria blue B (VBB) and Methylene green (MG) with double stranded DNA (Salmon sperm). The interactions were studied in the presence of different concentrations of buffer solutions at a constant pH. The selected dyes showed interactions with double-stranded DNA through intercalation and electrostatic modes. Upon increasing ionic strength of the buffer the binding constant ( K b ) value for MG was decreased whereas increased for VBB, which conclude that, at higher ionic strength (0.5 M) the DNA–MG interactions is lower and DNA–VVB interactions is maximum. The carcinogenicity of a given dye is indicated from its binding constants in the current study. Based on the recorded K b values of the selected dyes it was concluded that proper disposing and precautions should be taken while utilizing/dealing these dyes in order to minimize/avoid their impact on environment and human health.

The synthesized compound N ′-benzylidene-isonicotinohydrazide ( N-BINH ), was experimentally characterized using XRD and distinguished by using experimental spectroscopic methods. DFT, B3LYP method along with 6-311++G(d,p) basis set were applied to determine the optimal molecular geometry and vibrational wave numbers. Gauge Independent Atomic Orbital (GIAO) method and DFT were used to calculate the chemical shifts for 13 C and 1 H NMR in chloroform solvent. MEP analysis reveals that the site with an oxygen atom is the most reactive part of the N-BINH molecule. Computed UV–visible spectrum in MeOH and gas phase was generated by using the TD-DFT technique. The investigation also looked at electron localization function properties. Hirshfeld analysis demonstrates the 3D intermolecular interactions of the crystal surface, while fingerprint plots were used to elucidate the 2D interactions. By calculating the electrophilicity index, it was theoretically shown that the titled molecule could be bioactive. Further, molecular docking analysis was used to investigate the biological activity of the N-BINH with four distinct receptors to assess the finest ligand–protein interactions and similarity to the dynamic constituent.