UV Vis Spectra Research Articles

Enhanced electrochemical performances of ternary polypyrrole/MXene/Gum arabic composites as supercapacitors electrode materials

The development of supercapacitor electrodes for high energy storage applications requires the use of ternary composites made of PPy, Mxene, Gum Arabic (PPy/Mxene/GA) these materials are special because they have new characteristics like cyclic stability, and high specific capacitance. The pure PPy, PPy/Mxene and PPy/Mxene/Gum Arabic show the shifting and appearance of new peaks in UV-Visible spectra, which are further supported by the Fourier transform infrared spectroscopy (FT-IR). The appearance of new peaks in X-ray diffraction (XRD) of PPy confirms presence of Mxene and Gum Arabic, which is in agreement with the energy dispersive X-ray (EDX) analysis. The electrochemical techniques such as Cyclic Voltammetry (CV), Galvanostatic Charge Discharge (GCD) and Electrochemical Impedance Spectroscopy (EIS) show that the (PPy/Mxene/GA) ternary composite maintains 94 % of the specific capacitance retention after 2000 cycles and; reaches a maximum specific capacitance of 657.64 F/g at 1 A/g. As compared to Pure PPy and PPy/Mxene composite the PPy/Mxene/GA composite show small intrinsic resistance Rs and charge transfer Rct values 0.11Ω and 6.15Ω respectively. The outstanding electrochemical properties of PPy/Mxene/GA composite are ascribed to the blending of three different type compounds PPy, Mxene and GA and theirs mutual beneficial effects. These findings show that ternary composite material holds great promise for use in these condition involving portable electronic storage devices.

Detection of Phenylalanine by Iridium Nanoclusters Using Time-Dependent Density Functional Theory Calculations.

Metal nanoclusters have several applications in biological processes, medicine, cancer therapy, catalysis, etc. Iridium (Ir) nanoclusters exhibit excellent detection behavior compared to their bulk material. This work includes a deep insight into the interaction of Ir nanoclusters of four atoms (Ir4) with amino acids and the analysis of Ir-amino acid (Ir-AAc) complexes. UV-visible spectroscopy of the Ir4 nanocluster, amino acids, and their complexes was discussed as a way to detect amino acids with the help of the Ir4 nanocluster. In UV-visible analysis, the UV-visible peak of phenylalanine (Phe) appeared at 204 nm with an excitation energy of 6.02 eV with a 0.0516 oscillator strength. Meanwhile, only in the Ir4 nanocluster-phenylalanine (Ir-Phe) complex, the UV-visible peak was observed at 661 nm with an excitation energy of 1.87 eV and oscillator strength of 0.0051. This peak was observed due to the transition from HOMO-1 to LUMO+3. In the other complexes, no UV-visible peaks are observed. Thus, the results predict that the Ir4 nanocluster can be used in the detection of Phe via UV-visible spectra.

The Hydrogen Bonding in the Hard Domains of the Siloxane Polyurea Copolymer Elastomers.

For probing the structure-property relationships of the polyurea elastomers, we synthesize the siloxane polyurea copolymer elastomer by using two aminopropyl-terminated polysiloxane monomers with low and high number-average molecular weight (Mn), i.e., L-30D and H-130D. To study the influence of the copolymer structures on the film properties, these films are analyzed to obtain the tensile performance, UV-vis spectra, cross-sectional topographies, and glass transition temperature (Tg). The two synthetic thermoplastic elastomer films are characterized by transparency, ductility, and the Tg of the hard domains, depending on the reacting compositions. Furthermore, the film elasticity behavior is studied by the strain recovery and cyclic tensile test, and then, the linear fitting of the tensile data is used to describe the film elasticity based on the Mooney-Rivlin model. Moreover, the temperature-dependent infrared (IR) spectra during heating and cooling are conducted to study the strength and recovery rate of the hydrogen bonding, respectively, and their influence on the film performance is further analyzed; the calculated Mn of the hard segment chains is correlated to the macroscopic recovery rate of the hydrogen bonding. These results can add deep insight to the structure-property relationships of the siloxane polyurea copolymer.

Synthesis and characterization of new naphthalene diimides (NDIs) for application in electronic devices

This paper describes the synthesis of new naphthalene diimide (NDI) derivatives obtained in good yields from the reaction between 1,4,5,8-naphthalenetetracarboxylic dianhydride (NTCDA) and different p-alkoxy-substituted anilines. The photophysical properties of the NDIs were investigated in solution and the solid state. UV–visible absorption spectra in 1,4-dioxane, dichloromethane, and acetonitrile showed absorption maxima at approximately 375 nm, related to symmetry and spin allowed 1π-π* electronic transitions. These compounds did not exhibit fluorescence emission in the studied solvents. Electrochemical studies have indicated that the presence of different alkyl chains significantly affects the capacity of NDIs when used as organic cathodes in Al-graphite batteries due to variations in their ability to intercalate tetrachloroaluminate. The organic cathodes incorporating NDIs with varying alkyl chain lengths exhibited distinct capacities: 123.5 mA h g⁻1 for 3a, 101.6 mA h g⁻1 for 3b, and 157.3 mA h g⁻1 for 3c, with a capacity retention of approximately 54 % after 15 charge‒discharge cycles. These findings highlight the crucial role of alkyl chain modification in optimizing the electrochemical performance of organic cathodes.

Phytofabrication of Selenium-Silver Bimetallic Nanoparticles Using Echinacea purpurea Extract: Characterization and Antioxidant Activity

The phytofabrication of selenium-silver bimetallic nanoparticles (Se-Ag BNPs) utilizing Echinacea purpurea aqueous extract is investigated in this study. The synthesis process is characterized by a visible color change to dark reddish brown, a sign indicating successful nanoparticle formation. UV-visible spectrum analysis confirms the presence of SeNPs and AgNPs with absorption maxima at 268 nm and 325 nm, respectively. X-ray diffraction (XRD) patterns reveal the crystalline structure of the synthesized Se-Ag BNPs, exhibiting characteristic peaks consistent with metallic silver and selenium nanoparticles. Transmission electron microscopy (TEM) analysis showcases the diverse morphological structures of the Se-Ag BNPs, predominantly spherical but also featuring hexagonal and oval shapes. The average particle size is determined to be 33.38 nm, indicating uniformity and stability. Furthermore, the antioxidant properties of Se-Ag BNPs are evaluated through DPPH and ABTS radical scavenging assays, demonstrating dose-dependent scavenging capabilities with IC50 values of 264.78 µg/mL and 344.19 µg/mL, respectively. These findings underscore the potential of Se-Ag BNPs as effective antioxidants, offering promising applications in various fields such as biomedicine and environmental remediation. Comparisons with previous studies highlight the efficacy of the biosynthesis method using Echinacea purpurea extract in producing Se-Ag BNPs with superior antioxidant activity.

PCDA/ZnO Organic-Inorganic Hybrid Photoanode for Efficient Photoelectrochemical Solar Water Splitting.

In this study, we developed well-aligned ZnO nanoflowers coated with poly-10,12-pentacosadiyonic acid (p-PCDA@ZnO) and modified with Pt nanoparticle (Pt/p-PCDA@ZnO) hybrid photoanodes for highly efficient photoelectrochemical (PEC) water splitting. The scanning electron microscope (SEM) image shows that thin films of the p-PCDA layer were well coated on the ZnO nanoflowers and that Pt nanoparticles were on it. The photoelectrochemical characterizations were made under simulated solar irradiation AM 1.5. The current density of the p-PCDA@ZnO and the Pt/p- PCDA@ZnO was 0.227 mA/cm2 and 0.305 mA/cm2, respectively, and these values were three times and four times higher compared to the 0.071 mA/cm2 of the bare ZnO nanoflowers. The UV-visible spectrum showed that the absorbance of coated p-PCDA films was extended in visible light region, which agrees with the enhanced PEC data for p-PCDA@ZnO. Also, adding Pt nanoparticles on top of the films as co-catalysts enhanced the PEC performance of Pt/p-PCDA@ZnO further. This indicates that Pt/p- PCDA@ZnO has a great potential to be implemented in solar water splitting.

Hydroflux Synthesis and Structural Phase Transition of Rare-Earth Borate Hydroxides Na2[RE(BO3)(OH)2] (RE = Y, Gd-Er).

Reacting RE2O3 and H3BO3 in an ultra-alkaline NaOH hydroflux at about 250 °C yielded pure, crystalline samples of Na2[RE(BO3)(OH)2] (RE = Y, Gd-Er). The compounds dehydrate to Na3RE(BO3)2 upon heating in air to about 500 °C. Na2[RE(BO3)(OH)2] (RE = Tb-Er) are photoluminescent under UV radiation. Their UV-Vis spectra show the typical absorptions associated with 4f-4f transitions and absorption edges in the UV (band gaps ≥ 5.7 eV). The RE3+ cation is coordinated by seven oxygen atoms, which define a distorted pentagonal bipyramid. The bipyramids share trans-edges of their base forming infinite chains. Triangular (BO3)3- groups connect the chains into layers. The crystal structure of Na2[Ho(BO3)(OH)2] was investigated at various temperatures in the range 100 K ≤ T ≤ 320 K. Above 310(2) K, the compound crystallizes in the orthorhombic space group Cmcm (β-phase), below, it undergoes a displacive phase transition of second order resulting in a monoclinic structure in space group C2/c (α-phase). The critical exponents derived from different structural parameters indicate a cooperative distortion of the borate layers, but a rather uncorrelated adaptation of the sodium cations to their local environment. The other compounds of the series also adopt the structure of the α-phase at 296 K.

The Solvatomagnetism of ET(33) Betaine and of Its Phenolic Precursor.

The 1H and 13C NMR spectra of the N-(3,5-dichloro-4-hydroxyphenyl)- 2,4,6-triphenylpyridinium perchlorate and of its deprotonated betaine 4-(2,4,6-triphenylpyridinio)-2,6-dichlorophenolate (Wolfbeis's ET(33) dye) were recorded in various solvents and analyzed in search of solvent-dependent shifts that characterize their solvatomagnetism, which was compared with the well-known UV-vis spectral behavior of this important solvatochromic dye. Although the NMR spectra of ET(33) and its phenolic precursor in different solvents correlated only poorly with their UV-vis spectral responses, they provided valuable information on specific structural features and solute-solvent interactions that are not available from their UV-vis spectra.

The Effect of Calcium and Iron (III) Oxides on Lead Spent Plates: Spectroscopic, Voltametric, and EIS Investigations.

In this study, xCaO‧5Fe2O3‧(95-x)Pb glasses and vitroceramics containing various concentrations of calcium ions (from 0 to 50 mol% CaO) were prepared using the spent anodic plate of a car battery. X-ray diffraction analysis revealed changes in the network structure as a function of CaO content. The intensities of the IR bands due to the sulfate and sulfite units were lowered, indicating a decrease in the sulfurization degree within the lead network. In the UV-vis spectra, the presence of electronic transitions of the Fe3+, Pb2+, and Fe2+ ions were identified. The EPR spectra were characterized by resonance signals centered at about g ~ 2 and 4.3, corresponding to the trivalent iron ions. For the samples with 5 ≤ x ≤ 12, the signals decreased abruptly, suggesting a Fe3+→Fe2+ interconversion and the formation of the Fe3O4 crystalline phase. A considerable increase in the intensity of the signal centered around g ~ 2 was observed as the CaO concentration increased to 30% in the host matrix. Our results confirm that the higher CaO levels of 3 mol% are responsible for the increase in the radius of curvature of the semicircle arcs in the EIS plots and the decrease in their conductivity.

Novel White Phosphor Bi3+ co-doped SrCeO3: 2 wt% Sm3+ Synthesized via Fuel Excess Gel Combustion Synthesis for wLED Applications.

Co-doping strategy is done if the emission from the activator is relatively low with existing excitation energy. Thus, to enrich the emission from an activator, the sensitizer like Bi3+ is co-doped onto the host and this intermediator transfers its emission energy to the activator. Prior to the study, no investigations had been conducted, marking the foundational exploration of the sensitizer effect within the rare earth-doped SrCeO3 matrix aimed at enhancing luminescence properties. The current study focuses on the innovation of single-phase robust white phosphors, SrCeO3: 2wt% Sm3+: xBi3+ (x = 0 wt%, 0.5 wt%, 1 wt%, 1.5 wt%, 2 wt%) to coat near UV LED chips for high CRI wLED applications. The novel perovskites were synthesized using a low-temperature fuel excess gel combustion method, utilizing citric acid as the fuel and ammonium nitrate as an extra oxidizer. Upon co-doping SrCeO3: 2wt% Sm3+ with bismuth, the impact of changing sensitizer concentration on both the development of crystalline phases, morphology, elemental composition, band gap energy, and the luminescent properties of ceramic powders were explored through X-ray diffraction, FE-SEM, Energy dispersive spectra, UV-visible absorption spectra, and photoluminescence characterization methods. The experimental results revealed the orthorhombic single-phase formation of SrCeO3: 2wt% Sm3+: xBi3+perovskites yielding high crystallinity and luminescence maximum at critical sensitizer concentration 1 wt% Bi3+. Also, the bright white light emission of all the perovskites was confirmed using the CIE color diagram. Thus, nano-perovskite SrCe0.97Sm0.02O3: 1wt% Bi3+ acts as an inevitable direct phosphor coating the near UV chip in LEDs, which can be a great revolution in energy savings applications.

Adsorption of Selected Herbicides on Activated Carbon from Single- and Multi-Component Systems-Error Analysis in Isotherm Measurements.

The aim of this study is to examine the influence of various factors on the precision and repeatability of the experimental determination of herbicide adsorption isotherms. Studies were conducted for the activated carbon RIB as an adsorbent and three herbicides as adsorbates: 2,4-dichlorophenoxyacetic acid (2,4-D), 4-chlorophenoxyacetic acid (4-CPA), and 3-chlorophenoxypropionic acid (3-CPP). The herbicide adsorption process was carried out in single-component and multi-component modes (the herbicide was adsorbed in the presence of an accompanying substance, i.e., 4-nitroaniline (4-NA)). Due to the significant contribution of the competition phenomenon in the adsorption process, which is important, e.g., in multi-component environmental systems, a qualitative and quantitative analysis of herbicide adsorption in the presence of a competing substance was presented. This work presents, among other things, the influence of adsorbent heterogeneity (grain size) on measurement uncertainties. The spread of standard deviations for solutions requiring dilution during spectrophotometric measurements was discussed, indicating that dilutions contribute to increasing measurement uncertainties. The heterogeneity parameters of the Freundlich equation for the studied adsorption systems were analyzed; the 2,4-D/RIB system was indicated as the most energetically heterogeneous. Differentiation of the experimental conditions (pH, temperature) allowed us to assess their impact on the efficiency and mechanism of adsorption. A high repeatability of experimental isotherms was obtained for the multi-component system. The accuracy of quantitative determination of equilibrium concentrations for the tested two-component systems was assessed based on the measured UV-Vis spectra, and the adsorption of herbicides from single- and multi-component systems was compared.

Dynamic control of His-hemin coordination and catalysis by reversible host–guest inclusion in peptide assemblies

Dynamic self-assembly has significant implications in the regulation of the enzyme activities. In this study, we present a histidine-based enzyme-mimicking catalyst, formed by the self-assembly of carefully-engineered FH-based short peptides with hemin, showcasing switchable catalytic activity of hemin due to externally induced reversible inclusion of a cucurbit[7]uril-peptide hybrid. 1H NMR, ITC and theoretical simulation are employed to examine the binding affinity between the guest and host components, and UV–vis spectra are used to investigate changes in the hemin coordination environment. The histidine segment of the short peptide can be partially shielded by the cucurbituril and released following addition of the azo compound, leading to a decrease and subsequent restoration of the histidine-hemin coordination affinity and hemin activity. The photoisomeriziable nature of the azo compound enabled the activation of FHH/hemin activity to be switched on and off by exposure to different wavelengths of light. During the operation, the Phe residue remained within the cucurbituril, allowing reversible inclusion and exposure of the histidine residues. The hemin stayed connected to FHH/cucurbit[7]uril hybrid, preventing the severe aggregation of hemin and irreversible deactivation. This work may provide insights into engineering the dynamic behaviors of the cofactor-dependent catalytic assemblies.

Celastrol Derivative/DOX Co-Assembled Nanodrug for Enhanced Antitumor Therapy.

Multidrug resistance (MDR) is a key challenge in clinical chemotherapy. The combination of drugs can effectively reverse multi-drug resistance. In this study, doxorubicin (DOX) was capsulated into nanoparticles formed by an amphiphilic PEGylated-poly (α-lipoic acid)-methanamide analogue of celastrol (mPEG-PαLA-CEN) prodrug polymer. CEN was linked to the branched chain of poly (α-lipoic acid) by forming ester bonds. DOX was physically trapped inside the nanoparticles via electrostatic interaction. Both drugs can be simultaneously released in response to low pH and high GSH in order to overcome DOX resistance. The chemical structure of the mPEG-PαLA-CEN-DOX NPs was confirmed through 1H NMR, FT-IR spectroscopy, UV-Vis spectrum, DLS, and TEM. Drug-loading content, efficacy, and drug release were measured using HPLC. Cell toxicity was examined using an MTT assay. CEN/DOX-loaded nanoparticles were found to have spherical shapes with diameters of around 229.7 nm. The NPs exhibited high biocompatibility and released 92% DOX and 71.8% CEN in response to low pH and high GSH of tumor microenvironments. As dual drug-loaded nanoparticles, the efficacy of mPEG-PαLA-CEN-DOX NPs against tumor cell lines in vitro was enhanced for both MCF-7 and MCF-7/ADR compared to free DOX. Compared to free DOX, the IC50 of mPEG-PαLA-CEN-DOX NPs reduced from 46.10 μM to 8.36 μM for the MCF-7/ADR cell line. In conclusion, this study demonstrated that PEGylated poly (α-lipoic acid)-CEN copolymers can be used not only as biocompatible, stimulation-responsive anticancer drug nanocarriers but also as chemosensitizers to overcome multidrug resistance, which provide a theoretical base for clinical application of CEN/DOX nanodrug.

Chitosan-collagen biopolymer biofilm derived from cephalopod gladius; Evaluation of osteogenesis, angiogenesis and wound healing for tissue engineering application

Chitosan (Ch) and acid-soluble collagen (ASC) from Doryteuthis singhalensis gladius were isolated to test their osteogenic, angiogenic, and wound healing capabilities in male Wistar rats. The results of the study showed that the ASC yield was 18.58 %, the total protein content was 86.43 % ± 0.18 %, and the amino acid composition was as follows: glycine, 15.68 %; proline, 13.84 %. A, B, I, II, and III show FT-IR amide regional bands at 3392, 2959, 1652, 1471, and 1237 cm−1 respectively. The electrophoretic pattern of ASC validated its molecular weights of 105 kDa and 96 kDa. The 1H NMR spectra showed pure singles at 1.99 ppm, and the UV–Vis spectrum showed a particular absorbance between 238 and 220 nm. The DSC showed two endothermic peaks: one with an To value of 119.72 °C and TP of 126.28 °C, and the other with 147.42 °C and 148.47 °C. Initially, we fabricated Ch and ASC biofilms at an 8.5:1.5 ratio for tissue engineering applications. A cellular-level study demonstrated good biocompatibility and enhanced osteoblastic differentiation of collagen chitosan films (CChF). Additionally, the biofilm exhibited increased angiogenic potency, as observed in the chick embryo chorioallantoic membrane (CAM) assay. The experimental animal model demonstrated that in wound healing, the CChF treated rats (95.75 ± 2.28 %) had a greater decrease in the diameter of the wound than the control rats (22.25 ± 2.45 %), followed by the CF (collagen film) treated rats (63.25 ± 2.08 %) and ChF (chitosan film) (52.67 ± 1.58 %). Rats treated with CChF had 48.82 ± 1.25 mg/g of hydroxyproline in NFGT and 75.25 ± 1.56 mg/g of overall protein. The higher hydroxyproline levels in the CChF-treated groups corroborated these histopathological findings. These results imply that by promoting the development of scars, inflammation, and proliferation, CChF accelerates the healing process.

Phytochemical fabrication of ZnO nanoparticles and their antibacterial and anti-biofilm activity

The synthesis of metal nanoparticles through bio-reduction is environmentally benign and devoid of impurities, which is very important for biological applications. This method aims to improve ZnO nanoparticle's antibacterial and anti-biofilm activity while reducing the amount of hazardous chemicals used in nanoparticle production. The assembly of zinc oxide nanoparticles (ZnO NPs) is presented via bio-reduction of an aqueous zinc nitrate solution using Echinochloacolona (E. colona) plant aqueous leaf extract comprising various phytochemical components such as phenols, flavonoids, proteins, and sugars. The synthesized nano ZnO NPs are characterized by UV–visible spectrophotometer (UV–vis), Fourier transform infrared spectroscopy (FT-IR), X-ray diffraction (X-RD), scanning electron microscopy (SEM), transmission electron microscopy (TEM) and elemental composition by energy-dispersive x-ray spectroscopy (EDX). The formation of biosynthesized ZnO nanoparticles was confirmed by the absorbance at 360–370 nm in the UV–vis spectrum. The average crystal size of the particles was found to be 15.8 nm, as calculated from XRD. SEM and TEM analysis of prepared ZnO NPs confirmed the spherical and hexagonal shaped nanoparticles. ZnO NPs showed antibacterial activity against Escherichia coli and Klebsiella pneumoniae with the largest zone of inhibition (ZOI) of 17 and 18 mm, respectively, from the disc diffusion method. Furthermore, ZnO NPs exhibited significant anti-biofilm activity in a dose-dependent manner against selected bacterial strains, thus suggesting that ZnO NPs can be deployed in the prevention of infectious diseases and also used in food preservation.

A comprehensive investigation on lanthanum ions doped borate-tellurite-germinate glass for radiation shielding and optical application

In the present work, a group of four glass samples that have chemical composition of [(35-x) B2O3-20TeO2-10GeO2-35MgO-xLa2O3] were x values varies from 2.5 to 10 all in mol percentage, which fabricated using ordinary melting then quenching technique. Many physical and mechanical have been measured and calculated like: density, packing density, internuclear distance (ri), oxygen packing density (OPD), oxygen molar volume (OMV), dissociation energy (Gt), packing density (Vt), Poisson ratio (σ), fractal bond connectivity (d), elastic modulus. The behavior of the La10 was examined using XRD in the range of 10–80°. The UV–visible spectrum of absorption of the La2.5, La5, La7.5, and La10 glasses were measured. Several optical parameters have been calculated and extracted including the cutoff wavelength, Urbach's energy (EU), dielectric constant (ε), refractive index (n), molar refraction (RM), reflection loss (RL), molar electron polarizability (αM), Optical transmission (T), Optical basicity (Λ), and Metallization criteria (M). Various noticeable bands vibration of boron units structural besides the modes of vibration of that effected by adding metal cations were studied using FTIR to analyze different structure groups like: BO3 triangles, BO4 pyramids, tetragonal TeO4 pyramids, and trigonal TeO3 pyramids. Using Monte Carlo simulation, the MAC of glass materials was evaluated in the current work. Various radiation shielding parameters were investigated at low and high energies.

New gel from a water-soluble Carboxymethyl chitosan-Cinnamaldehyde Schiff base derivative as an effective preservative against soft rot in ginger

Ginger, valued for its culinary and medicinal properties, suffers substantial production loss—up to 90 %—due to fungal soft rot. To combat this, we have developed an environmentally sustainable antifungal polysaccharide gel derived from a water-soluble Schiff base of O-carboxymethyl chitosan (CMC) and cinnamaldehyde (CIN). Terpene incorporation was confirmed via various characterization techniques, including Fourier transform infrared (FT-IR), pH-dependent release, solubility, thermogravimetric analysis, and UV–vis spectra. Results showed successful grafting of CIN onto the polysaccharide, at a CIN:CMC ratio of 120 mg/g. In vitro evaluation demonstrated significant antifungal activity against F. oxysporum, with a MIC value of 159.25 μg/mL. Application of the CMC=CIN gel to ginger rhizomes inhibited spore germination in all evaluated wounds, enhancing gloss and appearance. These findings validate the efficacy of this novel, environmentally friendly gel in preventing ginger loss caused by fungal infections.

Biosynthesis of Zinc Oxide Nanoparticles Using Garlic Peel Extract and Their Antibacterial Potential

Zinc oxide nanoparticles (ZnO NPs) have gathered interest because of their unique characteristics and potential applications. In the current work, ZnO NPs underwent an eco-friendly biosynthesis process using garlic peel extract. The biosynthesized ZnO NPs were characterized using different analyses including Ultraviolet-visible (UV-vis) spectroscopy, scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDS), dynamic light scattering (DLS), and Fourier transform infrared spectroscopy (FTIR). The produced ZnO NPs exhibited a UV–vis spectrum absorption peak at 365 nm, thus indicating the formation of ZnO NPs. The SEM showed that the biosynthesized ZnO NPs had an irregular surface morphological shape with an average size of 17 nm, according to the DLS analysis. Based on the FTIR findings, the bioactive functional groups responsible for stabilizing and capping the ZnO-NPs were confirmed. The biosynthesized ZnO NPs exhibited 2,2-diphenyl-1-picrylhydrazyl (DPPH) radical-scavenging activity and antimicrobial activities against Gram-positive (Bacillus cereus) and Gram-negative bacteria (Klebsiella pneumonia). Therefore, the plant-mediated biosynthesized ZnNPs can be considered a promising candidate as an antioxidant and antimicrobial agent against pathogenic microbes found in different areas such as food safety and agriculture. Through the utilization of bioinformatics, we identified six potential targets for drug development in K. pneumonia and B. cereus, along with their corresponding interacting residues with zinc oxide nanoparticles. Additionally, our research revealed that the zinc oxide nanoparticles exhibited binding capabilities with the sulfiredoxin domain located at the specific targets of K. pneumonia, a crucial mechanism responsible for the repair of bacterial cells under oxidative stress.

Spectroscopic, solvent interactions, topological analysis, docking evaluation with biological studies on 1,3,3-trimethyl-2-oxybicyclo[2.2.2] octane by anti-cancer proteins

In the current study the title molecules have been shown the anticancer properties of few cancers cell line and biological activity. Electron transition, solute solvent, experimental and computational exploring on the natural bio-molecular structure 1,3,3-tri methyl-2-oxybicyclo[2.2.2] octane stimulated by B3LYP/6–311++G (d,p) set. The 1TOBO molecular structure has identified from GC–MS study by extract of Zingiber Officianale Roscoe. The optimized parameters are correlated with XRD data and NBO expressed the delocalization of charge due to intermolecular interactions and their stronger stabilization E(2) = 4.01 Kcal/mol. The experimental spectral data recorded in the range 400–4000 cm−1 of 1TOBO and strong correlated with computational spectral have been estimated. The UV–vis spectra of corresponding gas phase and solvent-liquid estimated by TD-SCT process well agreement with reported spectra. 1H and 13C NMR spectrum have been capturing the chemical shifts of 1TOBO interpreted by Gauge Independent Atomic Orbital (GIAO) approach with carbinol solvent. The HOMO-LUMO values, Mulliken charges and MEP surface were used to predict the regioselectivity reaction in the region of electrophilic and nucleophilic attack. The topological analysis of LOL and ELF surfaces have been estimated and RDG-NCI map exhibits the van der Walls, steric effect and strong hydrogen bond interaction within the molecules. The Electron-hole distribution analysis revealed the electron transition of three excited states. Furthermore, the quantitative analysis of drug likeness and ADMET were studied. The molecular docking determines the lowest binding impact on the 1TOBO against cancer proteins 7QTZ, 1OXR have been estimated by Auto dock software.

Green Synthesis of Iron Nanoparticles (FeNPs) using Aqueous Extract of Murraya koenigii Leaves: Synthesis Mechanism, Characterization Process and Antibacterial Activity

Introduction: Green synthesis is the method of producing metal and metal oxide nanoparticles from the extraction of plant materials. This study aims to synthesize iron nanoparticles (FeNPs) using an aqueous extract of Murraya koenigii leaves as an eco-friendly approach and subsequently characterize the synthesized FeNPs to understand their structural, morphological, compositional and optical properties. Methods: The aqueous extract of Murraya koenigii leaves and 0.1M ferric chloride solution were combined at room temperature in a 1:2 volume ratio. The synthesized FeNPs were characterized using analysis methods of Scanning Electron Microscope (SEM), Energy Dispersive X-ray (EDX), X-ray diffraction (XRD), Fourier Transform Infrared (FTIR), UV-visible (UV-vis) and Tacu plot. Results: SEM images discovered that the particles were in the nanoscale range and their morphology appeared spherical shape. The EDX study was used to identify the composition of the elements of synthesized FeNPs. The crystal structure of the synthesised FeNPs was shown in the XRD spectrum. The FTIR spectrum showed many distinctive bands and the bands revealed active components for functional groups in the synthesized FeNPs. The UV-vis spectrum revealed an absorbance peak range of 240-310 nm for FeNP formation with a maximal peak at 273 nm. The band gap energy of the synthesized FeNPs was found to be 2.07 eV using the Tauc plot method. Also, the synthesized FeNPs exhibited a significant antibacterial effect against bacterial pathogens. Conclusion: The results of the characterization methods strongly suggest that the aqueous leaf extract of Murraya koenigii can be used as a reducing and stabilizing agent in the green synthesis of FeNPs.