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Novel thiophene Schiff base ligand (L) was synthesized through the condensation of 2‐thiophene‐methylamine and 3‐formyl‐4‐methoxyphenylboronic acid. Transition metal complexes with the formulae [M(L)(H2O)2Cl]Cl2.xH2O (M = Er(III), x = 4 and La(III), x = 5) and [M(L)(H2O)Cl2]Cl.xH2O (M = Yb(III), x = 4 and Ru(III), x = 0) were synthesized. Different spectral and physicochemical methods were used to confirm and identify the stoichiometry, structure, and bonding style of transition metal chelates. The creation of 1:1 molar ratio (M:L) complexes was supported by elemental data. According to IR spectra, the thiophene Schiff base ligand (L) acted as a tridentate ligand that is neutrally coordinated by S‐thiophene, N‐azomethine, and o‐methoxy groups. All chelates formed in octahedral structures according to the findings data. Thermogravimetric analysis (TG and DTG) was employed to examine the heat decomposition of these compounds. DFT/B3LYP method, a molecular modeling methodology, is used to support the expected shape of the produced ligand. Chemical hardness and softness, HOMO and LUMO energy levels, electrophilic index, bond lengths, angles, dipole moment, electronegativity, and other factors were calculated. Against HepG‐2 cell line, the in vitro anticancer activity of all chelates and free ligands was evaluated. These synthesized compounds showed good effectiveness. Additionally, DPPH scavenging was used to assess antioxidant activity, with extremely positive results. Molecular docking with the hepatic protein receptor 3ELJ was used to confirm the anticancer results. Finally, the effectiveness of the current thiophene ligand's ability to block Al‐Si alloys in 1 M HCl solution was examined utilizing electrochemical methods. The high inhibition efficiency was obtained revealing the effectiveness of using this thiophene Schiff base ligand on an industrial scale. [ABSTRACT FROM AUTHOR]

In this study, metal oxides nanoparticles heterogeneous photocatalysts prepared by coprecipitation and ultrasonic techniques were used for diesel desulfurization. They were characterized by scanning electron microscope, powder X-ray diffraction, energy dispersive analysis, diffused reflectance spectra, photoluminescence analysis and BET surface area. The surface area of catalyst B is larger than catalyst A confirming its higher reactivity. X-ray reflectance spectroscopy was used to analyze the sulfur contents in feed. Thiophene was used as a model fuel to evaluate the photocatalytic activity of catalysts A and B. Using the Scherrer equation, sharp and intense signals suggesting their higher degrees of crystallinity, with average crystal sizes for ZnO, Bi2O3, catalysts A and B, respectively; of 18, 14.3, 29.7, and 23.8 nm. The operational parameters of the desulfurization process were optimized and have been studied and the maximum sulfur removal was achieved via a further solvent extraction step. A diesel fuel with a 24 and 19 ppm sulfur content and hence a total sulfur removal of 94.6% and 95.7% was acquired for catalysts A and B, respectively (sulfur compounds concentration in diesel fuel feedstock was 450 ppm). These findings demonstrated that photocatalysts A and B are good and effective catalysts for desulfurization of diesel fuel. [ABSTRACT FROM AUTHOR]

We have presented in the current work a novel idea for simulating the irradiation behaviors of the nuclear fuel pellets in nuclear reactors by using a one-dimensional defective phononic crystal (1D-DPnC) design was presented. The transmission spectra of the incident mechanical waves were considered basic data for expressing the characteristics of different nuclear fuel-pellets. Herein, the density, sound speed, and Young's modulus of the fuel-pellets represent the key parameters that are influenced by the irradiation behaviors of these pallets. Mixed plutonium–uranium oxide (MOX) nuclear fuel is considered the main fuel in the present study. In addition, a comparison is performed for this fuel with other types of nuclear fuels. Moreover, the mechanical properties of these MOX-pellets are dependent on the porosity, the ratio of oxygen-to-metal (O/M), and the plutonium (Pu-content). The theoretical treatments depend on the transfers matrix method to compute the transmission spectra through the 1D-DPnC. The numerical findings provided that the MOX-pellet has the highest performance compared to other fuel pellets and with sensitivity equal to 59.388 × 103 Hz s/m. It was also reported that the effects of the percentage of the O/M and Pu- content in MOX had a minor effect in a comparison with the impact of porosity. The theoretical simulation agreed extremely with the experimental data reported for these nuclear fuels. Because of the close relationship between sound speed and density, this sensor can be utilized to monitor the porosity, O/M, Pu-content, and density of fuel-pellets as a quick and non-destructive evaluation technique in a nuclear fuel fabrication laboratory. This article has proven theoretically that MOX fuel produced from nuclear waste of uranium dioxide and plutonium dioxide gives excellent results compared to other types of nuclear fuels, and this agrees with experimental researches. Thus, it may contribute in preserving the environment from nuclear waste, and this can be considered a novel kind of purification of environmental pollution treatment. [ABSTRACT FROM AUTHOR]

Despite significant progress in synthetic polymer chemistry and in control over tuning the structures and morphologies of nanoparticles, studies on morphologic design of nanomaterials for the purpose of optimizing antimicrobial activity have yielded mixed results. When designing antimicrobial materials, it is important to consider two distinctly different modes and mechanisms of activity—those that involve direct interactions with bacterial cells, and those that promote the entry of nanomaterials into infected host cells to gain access to intracellular pathogens. Antibacterial activity of nanoparticles may involve direct interactions with organisms and/or release of antibacterial cargo, and these activities depend on attractive interactions and contact areas between particles and bacterial or host cell surfaces, local curvature and dynamics of the particles, all of which are functions of nanoparticle shape. Bacteria may exist as spheres, rods, helices, or even in uncommon shapes (e.g., box- and star-shaped) and, furthermore, may transform into other morphologies along their lifespan. For bacteria that invade host cells, multivalent interactions are involved and are dependent upon bacterial size and shape. Therefore, mimicking bacterial shapes has been hypothesized to impact intracellular delivery of antimicrobial nanostructures. Indeed, designing complementarities between the shapes of microorganisms with nanoparticle platforms that are designed for antimicrobial delivery offers interesting new perspectives toward future nanomedicines. Some studies have reported improved antimicrobial activities with spherical shapes compared to non-spherical constructs, whereas other studies have reported higher activity for non-spherical structures (e.g., rod, discoid, cylinder, etc.). The shapes of nano- and microparticles have also been shown to impact their rates and extents of uptake by mammalian cells (macrophages, epithelial cells, and others). However, in most of these studies, nanoparticle morphology was not intentionally designed to mimic specific bacterial shape. Herein, the morphologic designs of nanoparticles that possess antimicrobial activities per se and those designed to deliver antimicrobial agent cargoes are reviewed. Furthermore, hypotheses beyond shape dependence and additional factors that help to explain apparent discrepancies among studies are highlighted. [ABSTRACT FROM AUTHOR]

In this study, the main motivation of this work is desalination of water for irrigation arid area such as Sidri- Baba basins- south Sinai, Egypt. Also, the novelty of this work is modification of TFC surface membrane by mix of HA, DA and GO to get high performance of FO technique. Interfacial polymerization was employed to modify a thin-film composite (TFC) membrane for forward osmosis (FO) applications; moreover, graphene oxide (GO) nanosheets (GONs), a dopamine solution (DA), and naturally accessible humic acid (HA) were modified on a polyethersulfone (PES) substrate. The effects of the different quantities of GO, HA, and DA on the membrane surfaces, as well as their various cross-sectional morphologies and FO-desalination capabilities, were investigated. The integrated TFC membrane containing appropriate GO, HA, and DA blends outperformed the control membrane, obtaining high water flux, and high salt rejection. Furthermore,. [ABSTRACT FROM AUTHOR]

In the current work, we demonstrate a design to act as a Gamma-ray radiation dosimeter based on the one-dimensional photonic crystal (1D-PhC). The basic concept of the present dosimeter is based on a Porous Silicon (PSi) infiltrated by poly-vinyl alcohol (PVA)-polymer doped with crystal violet (CV) and carbol-fuchsine (CF) dyes. The mechanism of suggested dosimeter is based on the shift of the photonic bandgap (PBG) to higher wavelengths as exposed to gamma-ray radiation doses from 0 to 70 Gray (Gy). The basic axes of the current theoretical treatment are the transfers matrix method (TMM), Bruggeman's effective medium equation, and the fitted experimental data to the refractive index of the doped PVA-Polymer. The obtained results showed the proposed sensor is characterized by high stable sensitivity varied from (178–186 nm/ RIU) along an applied γ-dose from (10–70 Gy) in the visible range. In addition, we compared these results with previous researches. In addition, based on the our knowledge may be it is the first time that a 1D-PhC has been used for gamma-ray detection by using (PVA/CV + CF) based on Porous Silicon. [ABSTRACT FROM AUTHOR]

Marine bacteria associated with Mediterranean Sea snails have not been explored intensively. The aim of the study was to explore marine pigmented bacteria associated with the sea snail Thais sp. commonly found in Alexandria seashores where a red-pigmented bacterium was isolated and identified as Vibrio sp. based on phenotypic traits and 16S rRNA gene sequence analysis. Based on ultraviolet-visible (UV-vis) spectral and liquid chromatography-mass spectrometry (LC-MS) analysis, the red pigment was identified as a prodigiosin-like pigment. To our knowledge, this is the first report on the isolation of a Vibrio strain from a gastropod able to synthesize prodigiosin. Maximum production (7 mg/L) was achieved after two days in MZM cultures containing 0.5% mannitol and 2.5% soybean meal, pH 7 and statically incubated at 30 °C, using Plackett-Burman factorial design. RT-qPCR revealed that pks-1 and nrps responsible for the biosynthesis of prodigiosin and other bioactive compounds were up-regulated by the addition of sublethal concentrations of imipenem, DMSO, and the heavy metals copper oxide and chromium VI oxide. Through this work it can be concluded that marine invertebrates should be further explored for bacteria producing bioactive compounds whose synthesis can be enhanced or blocked depending on the carbon and nitrogen sources adopted in the fermentation medium. Moreover, the mRNA expression of the genes responsible for prodigiosin-like pigment production can be up-regulated through adopting sub-lethal concentrations of stress inducing compounds as well as co-cultivation. [ABSTRACT FROM AUTHOR]

The growth of the textile industry results in a massive accumulation of dyes on water. This enormous rise in pigments is the primary source of water pollution, affecting the aquatic lives and our ecosystem balance. This study aims to notify the fabrication of neodymium incorporated copper oxide (Nd2O3 doped CuO) nanoparticles by combustion method for effective degradation of dye, methylene blue (MB). X-ray diffraction (XRD), Field emission Scanning electron microscopy (FESEM), Zeta potential have been applied for characterization. Photocatalyst validity has been evaluated for methylene blue degradation (MB). Test conditions such as time of contact, H2O2, pH, and photo-Fenton have been modified to identify optimal degradation conditions. Noticeably, 7.5% Nd2O3 doped CuO nanoparticle demonstrated the highest photocatalytic efficiency, up to 90.8% in 80 min, with a 0.0227 min−1 degradation rate. However, the photocatalytic efficiency at pH 10 becomes 99% with a rate constant of 0.082 min−1. Cyclic experiments showed the Nd2O3 doped CuO nanoparticle's stability over repeated use. Scavenge hydroxyl radical species responsible for degradation using 7.5% Nd2O3 doped CuO nanoparticles have been investigated under visible irradiation. [ABSTRACT FROM AUTHOR]

[Display omitted] • Development of some new tripodal metal chelates and their structural elucidation. • Geometry optimization for structural confirmation. • Biomedical applications against microbes and carcinoma cell lines. • Docking approach for biomedical applications inspection. Direct condensation of 2-acetylferrocene with tris(2-aminoethyl)amine resulted in a novel tripodal imine ligand (L). Treatment of the metals' chlorides (Fe3+, Cr3+, Co2+, Ni2+, Cu2+, Mn2+, Cd2+, and Zn2+) with equimolar ratio of the tripodal imine ligand led to cleaned production of the equivalent mononuclear complexes. They are well characterized by different physicochemical analyzing tools such as CHN, FT-IR as well as electronic spectroscopy, mass spectrometry and TGA analyses. Furthermore, scanning electron microscope (SEM) study for the tested ligand as well as Cd(II) chelate proved that it was nanosized. The stoichiometry of the prepared metal chelates in solution confirm M:L is 1:1 ratio. The DFT calculations demonstrated that all metal complexes possess octahedral geometry in accordance with the experimentally deduced geometry. The MEP surface indicated the reactive regions of the compounds for electrophilic and nucleophilic attack. HOMO-LUMO analysis implies charge transfer interaction during complex formation. Quantum chemical reactivity parameters showed that the complexes are stable and the decomposition process into constituent elements does not occur. Morover, anti-pathogenic and anticancer activities were studied against different bacterial, fungal strains and selected cancer cell lines. The metal chelates show potent anti-microbial and anti-cancer activity than its tripodal imine ligand. Furthermore, MOE-docking of the title ligand, Cu(II) as well as Cd(II) chelate was studied with crystal structure of the antimalarial drug Amediaquine (3AOU), colon cancer antigen10 (2HQ6), breast cancer (3HB5) and gastrointestinal cancer (4IJO). [ABSTRACT FROM AUTHOR]

• Excitation energies and lifetimes for the lowest 301 levels of Nb XXX are presented. • The atomic data for E1, M1, E2, and M2 transitions in Nb XXX are presented. • The calculations are performed using the fully relativistic multiconfiguration Dirac-Hartree-Fock (MCDHF) method. • Comparisons with available experimental and other theoretical results are performed. • The accuracy of E1, M1, E2, and M2 line strengths of Nb XXX is estimated. The calculations are performed to calculate the excitation energies, wavelengths, line strengths, transition probabilities, and weighted oscillator strengths for the electric-dipole (E1), electric-quadrupole (E2), magnetic-dipole (M1), and magnetic-quadrupole (M2) transitions between the lowest 301 fine-structure levels of the 3 snl (n = 3 − 6, l = 0 − 5), 3 pnl (n = 3 − 5, l = 0 − 4), and 3 dnl (n = 3 − 5, l = 0 − 4) configurations in Mg-like niobium, Nb XXX. In addition, the level designations in the LS - and jj -coupling schemes and lifetimes are presented. The calculations are carried out using the GRASP2018 atomic structure package which is based on the multiconfiguration Dirac-Hartree-Fock (MCDHF) method, with the contributions of the Breit interaction and quantum electrodynamics (QED) corrections included. The accuracy of the present energies, lifetimes, and transition data is calculated utilizing a comparison of the results from the present MCDHF largest layers from two different approaches, as well as the comparison with theoretical and experimental data that are currently accessible. [ABSTRACT FROM AUTHOR]

The power systems become operate closer to loadability limits; hence, the power systems static voltage stability assessment becomes an essential task in planning and operating for electric power systems to prevent voltage instability. In this paper, the improved moth flame optimization (IMFO) technique is applied for optimal location and size of (TCSC) with the aim of reducing load shedding, preventing voltage collapse, and enhancing the power system loadability. IMFO is developed to avoid the stagnating in local optima and improve the convergence characteristics of the conventional moth flame optimization. The loadability of the system is obtained using continuation power flow (CPF). The proposed approach is formulated by merging CPF with IMFO incorporated with TCSC. Multi-objective function is solved for minimization of loadability, load shedding, voltage stability index, and severity index. A contingency analysis is implemented on power system as two scenarios: The first scenario is outage of generator and the second scenario is outage line. Placement of TCSC has been determined by power flow analysis. The developed approach is tested on standard IEEE-30 bus system in normal operation, and contingency cases of generator and bus outage. The IMFO is compared to recent and well-known optimization techniques. The results reveal the efficiency of the proposed algorithm to reduce load shedding, continuous energy service to the customers and prevent occurrence of voltage collapse. [ABSTRACT FROM AUTHOR]

Verrucae are benign proliferations seen in skin due to infection with papillomaviruses. There are different treatment strategies for warts but all of these treatments are painful, time consuming, expensive, and recurrence is common. To evaluate and compare the efficacy of intralesional 2% zinc sulfate solution vs vitamin D3 in the treatment of plantar warts, as well as reporting the side effects. This three‐armed randomized clinical trial included 105 patients presented with plantar warts divided into three groups, 35 patients per group. The first group received intralesional 2% zinc sulfate, the second group received intralesional 2% vitamin D3, and the third group received normal saline. Four sessions were done, one every 2 weeks. At the end of the study, patients showing complete response were more in zinc group (71.4%), vitamin D3 group (62.9%) compared to saline group (40%). Most of the patients in zinc group showed severe pain during injection (48.6%), most of the patients in vitamin D3 group showed mild pain (80%), while most of the patients in saline group showed no pain (57.1%). Both intralesional 2% zinc sulfate and vitamin D3 are effective in treatment of plantar warts, with zinc sulfate being more effective. [ABSTRACT FROM AUTHOR]

By using the transfer matrix method (TMM), we theoretically explore the transmittance properties and cutoff frequency of one-dimensional photonic crystal (1DPCs) within the terahertz frequency region. The present structure consists of high-temperature superconductor and semiconductor layers. The results of the calculations represent the effects of various parameters on the cutoff frequency. We have used the two-fluid model as well as the Drude model to describe the permittivity of superconductor and semiconductor. Further, we consider that the permittivity of both the materials is depending on the hydrostatic pressure. The present results show that with the increasing of different parameters as the operating temperature, the thickness of semiconductor, and the filling factor of semiconductor, then the cutoff frequency shift to lower frequencies regions. By the increasing of superconductor thickness, hydrostatic pressure, doping concentration and filling factor of the superconductor, we found the cutoff frequency shifts to higher frequency regions. These results indicate that cutoff frequency can be modified through these different parameters. Finally, the present design could be useful for many optical systems as the optical filter, reflector and photoelectronic applications in the Terahertz regime. [ABSTRACT FROM AUTHOR]

The fine-structure energy levels and lifetimes are calculated for the lowest 218 levels of the 2s22p5, 2s2p6, 2s22p43s, 2s22p43p, 2s22p43d, 2s2p53s, 2s2p53p, 2s2p53d, 2p63s, 2p63p, 2p63d, 2s22p44s, 2s22p44p, 2s22p44d, 2s2p54s, 2s2p54p, and 2s2p54d configurations in Sc XIII using the general-purpose relativistic atomic structure package (GRASP). The atomic data of the electric dipole (E1), electric quadrupole (E2), magnetic dipole (M1), and magnetic quadrupole (M2) transitions from the levels of 2s22p5, 2s2p6, 2s22p43s, 2s22p43p, 2s22p43d, 2s2p53s, 2s2p53p, 2s2p53d, 2p63s, 2p63p, and 2p63d configurations to the levels of the 2s22p5 and 2s2p6 configurations are presented. The GRASP results are compared with the other calculations and measurements. [ABSTRACT FROM AUTHOR]

• Synthesis of Schiff base derived from ofloxacin drug and 2-aminophenol. • Synthesis of 3d series metal complexes of the Schiff base ligand. • Characterization using different spectroscopic tools. • Theoretical studies (DFT and molecular docking). • Different applications (anticorrosion, antimicrobial and antioxidant). A new tridentate Schiff base ligand derived from ofloxacin (oflo) with 2-aminophenol was synthesized and a series of d-transition metal complexes were prepared. The ligand and its metal complexes were investigated using elemental, spectral, and thermal studies. The molecular and electronic structure of the free ligand and its Zn(II) complex were refined theoretically, and the chemical quantum parameters were computed. SEM studies were conducted on the free ligand and its Ni(II) chelate to confirm their nanostructure. The anti-corrosive performance of HL for mild steel (MS) was employed using electrochemical frequency modulation (EFM), potentiodynamic polarization (PP) and electrochemical impedance spectroscopy (EIS) and showed a significant efficiency as anticorrosion agent (89.71%). Molecular docking studies were carried out between the ligand and its [Zn(HL)(H 2 O)Cl 2 ] complex with active sites of 3T88, 3Q8U, and 3Q7K receptors and the complex showed the strongest binding with 3T88 receptor (-31.9 kcal mol−1). The antioxidant activity of the free ligand and its metal chelates had been carried out using the standard DPPH method and the free ligand showed the highest antioxidant activity (IC 50 = 10.52 µg/mL). The in vitro antibacterial activity showed that all prepared compounds were biologically active and Fe(III) complex has the highest inhibiting activity against Proteus Vulgaris Gram-negative bacteria. [Display omitted] [ABSTRACT FROM AUTHOR]

An azo derivative was synthesized by coupling diazotized 2,6‐diaminopyridine with p‐dimethyl amino benzaldehyde and this new ligand formed a series of metal complexes with Cr(III), Mn(II), Fe(III), Co(II), Ni(II), Cu(II), Zn(II) and Cd(II) salts. These complexes were characterized on the basis of elemental analyses, molar conductance, infrared spectroscopy, UV–Vis, 1H NMR, mass spectrometry, electronic spectra, magnetic susceptibility and ESR spectral studies, conductivity measurements, thermogravimetric analyses (TG‐DTG). The molecular and electronic structure of the azo ligand was optimized theoretically and the quantum chemical parameters were calculated. The ligand and its metal complexes were subjected to X‐ray powder diffraction study. The thermal stability of the ligand and its metal complexes was examined by thermogravimetry. The ligand and its complexes were tested for their in vitro antimicrobial activity, some of the complexes showed good antimicrobial activities against some selected bacterial and fungal strains. Anticancer activity of the ligand and its metal complexes are evaluated against human cancer (MCF‐7 cells viability). Molecular docking was used to predict the binding between azo ligand and the receptors of nucleoside diphosphate kinase of Staphylococcus aureus (3Q8U) and (3HB5) which is breast cancer mutant oxidoreductase. The docking study provided useful structural information for inhibition studies. [ABSTRACT FROM AUTHOR]

• Novel PtII/PdII metal complexes of ferrocenyl based Schiff bases. • Different spectroscopic tools for characterization. • Anticancer and antibacterial activities studies show good recommendations for further trials. • Molecular docking studies also confirm experimental data. Four new Pt(II)/Pd(II) complexes were prepared, [Pt(L1)(H 2 O) 2 ]Cl 2 ·3H 2 O (1) , [Pd(L1)(H 2 O) 2 ]Cl 2 ·4H 2 O (2) , [Pt(L2)(H 2 O)Cl]Cl·5H 2 O (3) and [Pd(L2)(H 2 O)Cl]Cl·3H 2 O (4). Ligands derived from 2-acetylferrocene with 4‐nitro‐1,2‐phenylenediamine (L1) and with 3,4-diaminopyridine (L2) were synthesized. Structures of complexes were confirmed based on different spectroscopic techniques. The results showed that synthesized complexes offered 1:1 metal‐ligand ratios. All complexes were electrolytes and had square planar structure. IR spectra designated that Schiff bases were coordinated to Pt/Pd ions in a bidentate manner, N,N donor sites of azomethine-N and amino-N. Thermal behavior of these chelates indicated that hydrated complexes lost water molecules of hydration in the first step and was immediately followed by decomposition of the ligand molecules in the subsequent steps. Investigation of bioactivity for complexes and ligands exposed their moderate antibacterial activities against four Gram positive bacteria (Staphylococcus aureus, Bacillus cereus, Bacillus subtilis and Streptococcus faecalis) and four Gram negative bacteria (Escherichia coli, Pseudomonas aeruginosa, Neisseria gonorrhoeae and S. typhimrium). In cytotoxicity studies with MCF-7 cell line, all compounds exhibited good cytotoxic properties, in which complex (4) had the lowest IC 50 value (11.0 µg/mL). Finally, the antibacterial and cytotoxicity studies of prepared compounds were confirmed by comparing experimental results with theoretical ones from molecular docking studies with three different protein receptors (3HB5, 3Q8U and 3T88). [Display omitted] [ABSTRACT FROM AUTHOR]

M. M. S. Abo El-Fadl has not responded to correspondence from the Editors about this retraction. Retraction of: I Scientific Reports i https://doi.org/10.1038/s41598-022-25700-6, published online 08 December 2022 The Editors have retracted this Article at the request of the authors. [Extracted from the article]

• Excitation energies and lifetimes for the lowest 303 levels of Zr XXIX are presented. • The atomic data for E1, M1, E2, and M2 transitions in Zr XXIX are presented. • The calculations are performed using the fully relativistic multiconfiguration Dirac-Hartree-Fock (MCDHF) method. • Comparisons with available experimental and other theoretical results are performed. • The accuracy of E1, M1, E2, and M2 line strengths of Zr XXIX is estimated. The energies and lifetimes of the lowest 303 fine-structure levels belonging to the 3 s 2, 3 s 3 p , 3 s 3 d , 3 p 3 d , 3 d 2, 3 snl (n = 4 − 6; l = 0 − 5), 3 pnl (n = 4 − 5; l = 0 − 4), 3 p 6 s , and 3 dnl (n = 4 − 5; l = 0 − 4) configurations of Mg-like zirconium, Zr XXIX, are calculated using the relativistic multiconfiguration Dirac-Hartree-Fack (MCDHF) method employed in the GRASP2018 atomic structure computer package. The MCDHF wavelengths, transition probabilities, weighted oscillator strengths, and line strengths for the electric dipole (E1), electric quadrupole (E2), magnetic dipole (M1), and magnetic quadrupole (M2) transitions between the levels considered are presented. The Breit-interaciton (BI) and quantum electrodynamics (QED) effects are considered in the computations. Comparisons with available experimental and other theoretical data are carried out to evaluate the accuracy of the present results. [ABSTRACT FROM AUTHOR]

A new azo dye with N3O2 donor set of atoms has been synthesized via of 2,6-diaminopyridine with p-methoxybenzaldehyde. The molecular and electronic structure of the azo dye ligand (L) was optimized theoretically and the quantum chemical parameters were calculated. Molecular docking was used to predict the binding between L and the receptors of breast cancer mutant 3hb5-oxidoreductase, crystal structure of Escherichia coli (3 T88) and crystal structure of Staphylococcus aureus (3q8u). The newly synthesized L was used for complex formation with Cr(III), Mn(II), Fe(III), Co.(II), Ni(II), Cu(II), Zn(II) and Cd(II) ions. The nature of bonding and the stoichiometry of L and its mononuclear complexes were deduced from elemental analyses, spectroscopic, magnetic susceptibility, molar conductance, and conductivity measurements, thermogravimetric analyses and powder X-ray diffraction. Elemental analysis data show that the complexes have composition of ML type with an octahedral geometry for all the complexes. The activation thermodynamic parameters were calculated. The prepared azo dye and its metal complexes were tested against various Gram-positive and Gram-negative bacteria and a fungus. Most complexes exhibit antibacterial and antifungal activities against these organisms. Anticancer evaluation studies against standard breast cancer cell line were performed using various concentrations. The activity index was calculated. Copyright © 2016 John Wiley & Sons, Ltd. [ABSTRACT FROM AUTHOR]

• Newly synthesized lanthanides complexes of ferrocene-based Schiff base. • These metal complexes were characterized using different spectroscopic, elemental analysis and thermal analysis. • Biological and anticancer activities were tested and promising activities. • Molecular docking was studied on two different proteins receptors of breast cancer mutant oxidoreductase (3HB5) and colon cancer isomerase (2HQ6). • Yb(III) complex can be used as breast and colon cancer drugs. Amino acids are the fundamental building blocks of proteins and are involved in all major biological activities. Schiff bases being active biological moieties and possessing diverse pharmacological activities. Herein, the previously synthesized Schiff base ligand (HL) underwent metal complex formation, to get their La(III), Er(III) and Yb(III) metal complexes. These metal complexes were characterized using different spectroscopic tools as elemental analysis, FT-IR, mass, UV-Vis spectra, thermal analysis (TG) and scanning electron microscope (SEM). According to the elemental analysis data, the complexes were found to have octahedral geometry with the formula [M(L)(H 2 O) 2 Cl]Cl.nH 2 O (M = La(III), n = 2; Er(III), n = 4 and Yb(III), n = 1). The ligand binds to the metal ions with mononegative tridentate mode through the carboxylic oxygen, imidazole nitrogen and azomethine nitrogen as deduced from the IR spectra. The complexes decomposed within two or three steps from room temperature to 1000 °C as elucidated from TG. Also, biological and anticancer activities were tested and promising activities. Molecular docking was studied on two different proteins, the receptor of breast cancer mutant oxidoreductase (3HB5) and the receptor of colon cancer isomerase (2HQ6). The results recommended that Yb(III) complex can be used as breast and colon cancer drugs. [Display omitted] [ABSTRACT FROM AUTHOR]

Energies and lifetimes of the lowest 178 levels belonging to the 1 s 2 2 s 2 , 1 s 2 2 s 2 p , 1 s 2 2 p 2 , 1 s 2 2 s n l , and 1 s 2 2 p n l (n = 3 − 6 ; l = 0 − 5) configurations in Be-like hafnium and tantalum ions (Hf LXIX and Ta LXX) have been computed, as well as transition wavelengths, transition probabilities, line strengths, and weighted oscillator strengths of the electric/magnetic dipole (E1/M1) and electric/magnetic quadrupole (E2/M2) transitions between these levels. The calculations have been carried out using the GRASP2018 code through the multiconfiguration Dirac–Hartree–Fock (MCDHF) method with the Breit interaction and quantum electrodynamics (QED) corrections. The present results have been compared with previous data. Furthermore, the values of the last two active sets were compared to estimate the accuracy. • Comprehensive calculations of atomic data for Hf LXIX and Ta LXX. • The MCDHF method has been utilized through the GRASP2018 code. • The accuracy of atomic parameters has been estimated. [ABSTRACT FROM AUTHOR]

Energies, wavelengths, transition probabilities, oscillator strengths, and line strengths have been calculated for 4s4p-4s4p and 4s4p-4s4d transitions in gallium-like ions from Z = 60 to 65, for Nd XXX, Pm XXXI, Sm XXXII, Eu XXXIII, Gd XXXIV, and Tb XXXV using the fully relativistic multiconfi guration Dirac-Fock method. The correlation with the n = 4 complex and the quantum electrodynamic effects have been considered in the calculations. The obtained results have been compared with the available experimental and other theoretical results. [ABSTRACT FROM AUTHOR]

• Excitation energies, lifetimes, and level designations in jj - and LS -coupling schemes for the lowest 139 fine-structure levels of In XL and Sn XLI are calculated. • Wavelengths, E1, M1, E2, and M2 transition probabilities, weighted oscillator strengths, and line strengths for the transitions among the lowest 139 levels of In XL and Sn XLI are calculated. • The present calculations are performed using the fully relativistic multiconfiguration Dirac-Hartree-Fock (MCDHF) method. • The present MCDHF energies, wavelengths, transition probabilities, and weighted oscillator strengths are compared with the available experimental and other theoretical results. • The accuracy of lifetimes, E1, M1, E2, and M2 line strengths of In XL and Sn XLI is estimated. Excitation energies, lifetimes, and level designations in jj - and LS -coupling schemes are computed for the lowest 139 fine-structure levels belonging to the 2 s 22 p 6, 2 s 22 p 5 nl (n = 3 − 5, l = 0 − 4), and 2 s 2 p 6 nl (n = 3 − 4, l = 0 − 3) configurations in Ne-like In XL and Sn XLI. Wavelengths, weighted oscillator strengths, transition probabilities, and line strengths are calculated for allowed and forbidden transitions including electric dipole (E1), electric quadrupole (E2), magnetic dipole (M1), and magnetic quadrupole (M2) transitions. The computations are done with the fully relativistic multiconfiguration Dirac-Hartree-Fock (MCDHF) method, which incorporates the Breit-interaction (BI) and quantum electrodynamics (QED) effects. The present results are compared to available experimental and other theoretical data in order to determine the accuracy of results. [ABSTRACT FROM AUTHOR]

Energy levels, transition probabilities, oscillator strengths, line strengths, and lifetimes have been calculated for silicon-like manganese and germanium, Mn XII and Ge XIX. The configurations 3s23p2, 3s3p3, 3s23p3d, 3s3p23d, and 3p4 were used in the calculations and 88 fine-structure levels were obtained. The fully relativistic GRASP code has been adopted, and results are reported for all electric dipole, electric quadrupole, magnetic dipole, and magnetic quadrupole transitions among levels of Mn XII and Ge XIX. Comparisons have been made with available theoretical and experimental results. [ABSTRACT FROM AUTHOR]

Abstract: Energy levels, transition probabilities, oscillator strengths, line strengths, and lifetimes have been calculated for transitions in B-like Fe and Ga ions. The configurations 2s22p, 2s2p2, 2p3, , and were used in the calculations and 125 fine-structure levels were obtained. The fully relativistic GRASP code has been adopted, and results are reported for all electric dipole, electric quadrupole, magnetic dipole, and magnetic quadrupole transitions among the lowest 125 levels of Fe XXII and Ga XXVII, belonging to the configurations. Comparisons are made with earlier available theoretical results. [Copyright &y& Elsevier]

• Excitation energies and lifetimes for the lowest 184 fine-structure levels of Ag XLIV and Cd XLV are calculated. • Wavelengths, transition probabilities, weighted oscillator strengths, and line strengths for electric dipole (E1), magnetic dipole (M1), electric quadrupole (E2), and magnetic quadrupole (M2) transitions of Ag XLIV and Cd XLV are calculated. • The fully relativistic multiconfiguration Dirac-Hartree-Fock (MCDHF) method is used for calculations. • The present MCDHF energies, wavelengths, transition probabilities, oscillator strengths, and line strengths are compared with other available results. • The accuracy of lifetimes, E1, E2, M1, and M2 line strengths is evaluated. Excitation energies, LS -compositions, and lifetimes for the 184 fine-structure levels related to the 2 s 2, 2 p 2, 2 snl (n = 3 − 6; l = 0 − 4), and 2 pnl (n = 3 − 5; l = 0 − 4) configurations as well as transition data for the electric/magnetic-dipole (E1/M1) and electric/magnetic-quadrupole (E2/M2) transitions between these levels are calculated for Be-like Ag XLIV and Cd XLV. The GRASP2018 atomic structure computer package, which is based on the multiconfiguration Dirac-Hartree-Fock (MCDHF) method, is used to perform the present computations. The Breit interaction and quantum electrodynamics (QED) effects are included in the relativistic configuration interaction (RCI) computations. The convergence of excitation energies for various active sets is discussed and the discrepancy between the present energies and oscillator strengths with other theoretical results is graphically illustrated. The uncertainty estimation of the present results for lifetimes and line strengths is performed by comparing the two active sets of the present MCDHF calculations. [ABSTRACT FROM AUTHOR]

Abstract: Energy levels, transition probabilities, oscillator strengths, line strengths, and lifetimes have been calculated for Oxygen-like Gallium, Ga XXIV. The configurations 2s22p4, 2s2p5, 2p6, 2s2p4 , 2s22p3 , and 2p5 were used in calculations and 226 fine-structure levels were obtained. The fully relativistic GRASP code has been adopted, and results are reported for all electric dipole (E1), electric quadrupole (E2), magnetic dipole (M1), and magnetic quadrupole (M2) transitions among the lowest 226 levels of Ga XXIV, belonging to the configurations. Comparisons have been made with earlier available theoretical and experimental results. [Copyright &y& Elsevier]

Abstract: Energy levels, wavelengths, transition probabilities, and oscillator strengths have been calculated for Ge-like Kr, Mo, Sn, and Xe ions among the fine-structure levels of terms belonging to the ([Ar]3d10)4s24p2, ([Ar]3d10)4s4p3, ([Ar]3d10)4s24p4d, and ([Ar]3d10)4p4 configurations. The fully relativistic multiconfiguration Dirac–Fock method, taking both correlations within the complex and the quantum electrodynamic effects into account, have been used in the calculations. The results are compared with the available experimental and other theoretical results. [Copyright &y& Elsevier]

• Excitation energies and lifetimes for the lowest 226 fine-structure levels of Y XXXII are calculated. • Wavelengths, E1, M1, E2, and M2 transition probabilities, weighted oscillator strengths, and line strengths for the transitions among the lowest 226 levels of Y XXXII are calculated. • The present calculations are performed using the fully relativistic multiconfiguration Dirac-Hartree-Fock (MCDHF) method. • The present MCDHF energies, wavelengths, and oscillator strengths are compared with the available experimental and other theoretical results. • The accuracy of E1, M1, E2, and M2 line strengths of Y XXXII is estimated. Energies, wavelengths, line strengths, transition probabilities, and weighted oscillator strengths for electric dipole (E1), electric quadrupole (E2), magnetic dipole (M1), and magnetic quadrupole (M2) transitions among the levels arising from the n ≤ 3 configurations of oxygen-like yttrium, Y XXXII, are calculated using the multiconfiguration Dirac-Hartree-Fock (MCDHF) method. In the calculations, the valence-valence (VV) and core-valence (CV) correlations, as well as the Breit interaction (BI) and the leading quantum electrodynamics (QED) contributions are considered. Comparisons with the available results are used to determine the uncertainty for energies, wavelengths, and oscillator strengths. For lifetimes, E1, E2, M1, and M2 line strengths, the comparisons are also made between the two sets of the present MCDHF calculations to determine the accuracy of the results. [ABSTRACT FROM AUTHOR]

Examines how the issue of national security has influenced Egypt's decision-making process in education policy and how types of foreign cooperation, interaction and/or involvement in education reflect its foreign policy orientations and its stance on strategic security issues. Factors which render Egypt a central agent in determining the stability of the Middle East and southern Mediterranean area; Main objectives of national security, identified by various state institutions, including the educational establishment; Importance of education as a public opinion issue.

Due to the significant pharmacophoric role of 1,4‐naphthoquinone moiety, which is found in numerous biologically active natural products and well‐known chemotherapeutic drugs, including doxorubicin, shikonin, and alkannin, a newly prepared ligand ((E)‐1‐((2‐mercaptophenyl)imino)naphthalen‐2(1H)‐one) can be obtained from the condensation of 2‐aminothiophenol with diketone (1,2‐naphthoquinone) to form Schiff base (HL), which has been characterized using elemental analyses, FT‐IR, 1H‐NMR, and mass spectra. The inner ((La(III), Er(III), and Yb(III)) and outer ((Fe(III), Co(II), and Zn(II)) transitionmetal complexes have been prepared in 1:2 ratio and identified by several spectroscopic instruments. Different characterization tools have been used as elemental analyses, 1H‐NMR, molar conductivity, 13C‐NMR, FT‐IR, thermal decomposition (TG and DTG), UV‐vis, X‐ray diffraction, mass spectrometry, solid reflectance, and magnetic moment. All of them are conjugated to confirm the proposed structures of the metal complexes and are complementary. Also, molecular docking studies for the ligand and its Zn(II) and Yb(III) complexes (using MOE program) have been performed to support the experimental biological activity. Molecular docking studies recommended that (Yb(HL)2)Cl3·6H2O complex is more potent against Aspergillus niger fungus when docked with 1Y43 (aspergilloglutamic peptidase enzyme from A. niger) receptor, while Zn(II) complex recorded the strongest binding energy among the docked compounds against 2W3Z(the crystal structure of a Streptococcus mutans CE4 esterase) and 7AB4 (the crystal structure of the Escherichia coli toxin‐antitoxin system HipBST [HipT S59A]) proteins receptors, respectively. Experimental applications of the free ligand and its metal chelates as antimicrobial and antioxidant activities have been carried out. The former occurred against two fungal species (Aspergillus niger [ATCC:16404] and Candida albicans [ATCC:10231]), two G‐positive bacterial species (S. mutans [ATCC:25175] and Staphylococcus aureus [ATCC:13565]) and two G‐negative bacterial species (Klebsiella pneumonia [ATCC:10031] and E. coli [ATCC:10536]). The DPPH scavenging method has been used to measure the antioxidant activity of the tested compounds. [ABSTRACT FROM AUTHOR]

• The fully relativistic multiconfiguration Dirac-Hartree-Fock (MCDHF) method is used to calculate excitation energies and lifetimes for the lowest 272 levels of Mo XXXVI. • Wavelengths, and E1, M1, E2, and M2 transition probabilities, weighted oscillator strengths, and line strengths for transitions among the lowest 272 levels of Mo XXXVI are calculated. • The present MCDHF energies, wavelengths, transition probabilities, line strengths and oscillator strengths are compared with the available other theoretical results. • The uncertainties of E1, M1, E2, and M2 line strengths of Mo XXXVI are evaluated. The fully relativistic multiconfiguration Dirac-Hartree-Fock (MCDHF) method implemented in the GRASP2018 atomic structure package has been used for the calculation of the excitation energies, lifetimes, wavelengths, weighted oscillator strengths, transition probabilities, and line strengths for electric dipole (E1), magnetic dipole (M1), electric quadrupole (E2), and magnetic quadrupole (M2) transitions of N-like molybdenum, Mo XXXVI. The contributions from the Breit interaction (BI), and quantum electrodynamic (QED) corrections have been included in the calculations. The present excitation energies, wavelengths, line strengths, transition probabilities, and oscillator strengths are compared with the other available theoretical results. The uncertainties of the E1, M1, E2, and M2 line strengths are estimated using the comparison between the results from the present MCDHF largest layers. [ABSTRACT FROM AUTHOR]

• The fully relativistic multiconfiguration Dirac-Hartree-Fock (MCDHF) method is used to calculate excitation energies and lifetimes for the lowest 272 levels of Mo XXXVI. • Wavelengths, and E1, M1, E2, and M2 transition probabilities, weighted oscillator strengths, and line strengths for transitions among the lowest 272 levels of Mo XXXVI are calculated. • The present MCDHF energies, wavelengths, transition probabilities, line strengths and oscillator strengths are compared with the available other theoretical results. • The uncertainties of E1, M1, E2, and M2 line strengths of Mo XXXVI are evaluated. The fully relativistic multiconfiguration Dirac-Hartree-Fock (MCDHF) method implemented in the GRASP2018 atomic structure package has been used for the calculation of the excitation energies, lifetimes, wavelengths, weighted oscillator strengths, transition probabilities, and line strengths for electric dipole (E1), magnetic dipole (M1), electric quadrupole (E2), and magnetic quadrupole (M2) transitions of N-like molybdenum, Mo XXXVI. The contributions from the Breit interaction (BI), and quantum electrodynamic (QED) corrections have been included in the calculations. The present excitation energies, wavelengths, line strengths, transition probabilities, and oscillator strengths are compared with the other available theoretical results. The uncertainties of the E1, M1, E2, and M2 line strengths are estimated using the comparison between the results from the present MCDHF largest layers. [ABSTRACT FROM AUTHOR]

• Excitation energies and lifetimes for the lowest 226 levels of Nb XXXIV are calculated. • The atomic data for E1, M1, E2, and M2 transitions in Nb XXXIV are calculated. • The calculations are performed using the fully relativistic multiconfiguration Dirac-Hartree-Fock (MCDHF) method. • Comparisons of energies, wavelengths, line strengths, and oscillator strengths with the available experimental and other theoretical results are performed. • The accuracy of E1, M1, E2, M2 line strengths of Nb XXXIV is estimated. The multiconfiguration Dirac-Hartree-Fock (MCDHF) method is used to calculate energies, lifetimes, wavelengths, transition probabilities, weighted oscillator strengths, and line strengths for electric dipole (E1), magnetic dipole (M1), electric quadrupole (E2), and magnetic quadrupole (M2) transitions among the lowest 226 fine-structure levels arising from the 2 s 22 p 4, 2 s 2 p 5, 2 p 6, 2 s 22 p 33 l , 2 s 2 p 43 l , and 2 p 53 l (l = s , p , d) configurations in O-like Nb XXXIV. The valence and core-valence correlation effects are included in the calculations. The Breit-interaction and the leading quantum electrodynamics contributions are taken into account in the relativistic configuration interaction calculations. The present energies, wavelengths, line strengths, and oscillator strengths are compared with the available experimental and other theoretical results. The accuracy of the present results is estimated using the comparison between the results from the two largest layers in the present MCDHF calculations. [ABSTRACT FROM AUTHOR]

• Excitation energies and lifetimes for the lowest 236 fine-structure levels of Zr XXXV are calculated. • Wavelengths, transition rates, weighted oscillator strengths, and line strengths for E1, M1, E2, and M2 transitions of Zr XXXV are calculated. • The calculations are performed using the fully relativistic multiconfiguration Dirac-Hartree-Fock (MCDHF) method. • The present MCDHF energies, wavelengths, and electric dipole oscillator strengths are compared with other available theoretical results. Excitation energies, wavelengths, transition probabilities, weighted oscillator strengths, and line strengths for electric dipole (E1), magnetic dipole (M1), electric quadrupole (E2), and magnetic quadrupole (M2) transitions between the states of the 2 s 22 p 2, 2 s 2 p 3, 2 p 4, 2 s 22 p 3 l , 2 s 2 p 23 l , and 2 p 33 l (l = s , p , d) configurations are calculated using the multiconfiguration Dirac-Hartree-Fock (MCDHF) method for C-like Zr XXXV. The Breit interaction and quantum electrodynamics (QED) contributions are included in the relativistic configuration interaction calculations. The calculated energies, wavelengths, and oscillator strengths are compared with the other theoretical results. [ABSTRACT FROM AUTHOR]

In this work, we present a new type of the one dimensional photonic crystals that contain graphene based nanocomposite and dielectric layers. Here, the nanocomposite layer is designed form graphene nanoparticles into a dielectric host material. By using transfers matrix method, Maxwell–Garnett formula, and Kubo formula, the properties of photonic band gap within visible and infrared regions are discussed. Our results reflect the significant effect of graphene on the optical characteristics of the nanocomposite layer and the transmittance properties as well. Thus, the tunability of the photonic band gaps could be expected. Meanwhile, we demonstrate the effect of the volume fraction of graphene's nanoparticles, the constituent materials thicknesses, the chemical potential and the permittivities of the host dielectric material on the transmittance properties of the proposed design. This design could be of potential interest in many fields of applications such as stop band filters and switches with high reflectivity. [ABSTRACT FROM AUTHOR]

Preparation of pegylated gold nanorods (PEG-AuNRs) that are capable of converting near infrared (NIR) light into heat. Evaluation of cancer therapeutic efficacy and long-term toxicity of the proposed photothermal therapy in comparison with other conventional modalities. Prepared PEG-AuNRs were characterized by measuring their absorption spectra, zeta potential, and transmission electron microscope (TEM). Cancer therapeutic efficacy was assessed by monitoring tumor growth, measuring DNA damage and superoxide dismutase (SOD) and malondialdehyde (MDA) levels in addition to examining tumor histopathology. Further analysis concerning the toxicity of all the proposed treatment modalities was also assessed by evaluating the cytotoxicity and genotoxicity in liver and kidney tissues. The results demonstrated that both photothermal therapy (PEG-AuNRs + NIR laser) and chemotherapy (cisplatin) have higher efficacy in diminishing Ehrlich tumor growth with significance DNA damage over the other treatment modalities. Concerning the biosafety issue, mice treated photothermally exhibited lower MDA level and higher SOD activity in liver and kidney tissues compared with other treated groups. DNA damage represented by tail moment and olive moment of kidney tissues exhibited lower values for photothermal treated group and higher values for cisplatin treated group. Photothermal therapy (PEG-AuNRs + NIR laser) potentiates higher efficacy in treating Ehrlich tumor with minimum toxicity in comparison with other conventional treatment modalities. Unlabelled Image [ABSTRACT FROM AUTHOR]

A novel bidentate Schiff base ligand (L) and some d‐transition metal chelates (Cr (III), Mn (II), Fe (III), Co (II), Ni (II), Cu (II), Zn (II) and Cd (II)) were synthesized and characterized using various physicochemical and spectroscopic techniques like elemental analysis, IR, mass, UV–visible and thermal analysis. The spectroscopic data suggested that the parent Schiff base ligand coordinated to the metal ions through both imine nitrogen atoms. The molecular and electronic structure of the free ligand was optimized theoretically, and the quantum chemical parameters were calculated. The molecular structure can be used to investigate the coordination sites and the total charge density around each atom. The free ligand and its complexes were screened for their antimicrobial activities for various pathogenic bacteria and fungi. The anticancer activities of the free ligand, Cr (III), Mn (II) and Fe (III) complexes were screened against MCF‐7 cell line and found that Mn (II) complex has the lowest IC50 (15.90 μg/ml). Molecular docking was used to predict the binding between the free ligand with receptor of mutant human androgen (ARccr) derived from androgen‐independent prostate cancer (1GS4), crystal structure of yeast‐specific serine/threonine protein phosphatase (ppz1) of Candida Albicans (5JPE) and crystal structure of renal tumor suppressor protein, folliculin (3 V42) and to identify the binding mode and the crucial functional groups interacting with the three proteins. Highlights: Novel ferrocene‐based Schiff base ligand was prepared and its metal complexes.Many Physicochemical tools are used for characterization.The ligand is optimized theoretically using DFT calculations.Biological activity, anticancer activity and molecular docking studies are evaluated. [ABSTRACT FROM AUTHOR]

In this paper, Improved Moth Flame Optimization (IMFO) algorithm is implemented to restore power flow solvability by transferring of adequate amount of load shedding (LS) through the power system. Shunt Flexible Alternating Current Transmission System (FACTS) devices including Static VAR Compensator (SVC) and Static Synchronous Compensator (STATCOM) are incorporated with the system for obtaining better reactive power support. Maximum power system loadability is obtained using Continuation Power Flow (CPF). Both of normal operation and contingency conditions for generator and bus outages are considered for the fruition of the validity of the suggested method to operate under various conditions. The proposed approach is validated using IEEE-30 bus standard test system. The obtained results manifest the capability of the suggested method to reduce the LS values leading to continuous service to the customers and the capability of preventing voltage collapse and restore the bus voltages to the permissible limits. The emulation results reveal the effectiveness of the suggested method for enhancement of the power system loadability. [ABSTRACT FROM AUTHOR]

The effective clinical management of cancer is entirely dependent on the detection at a suitable early time as well as on the proper diagnosis. The main aim of this review is to survey the applications of dielectric spectroscopy in the clinical cancer diagnosis and distinguishing between normal and tumor tissues. This review focuses on the recognition of the biophysical properties of normal and malignant tissues and also of biophysical changes elicited by cancers comprising (breast, liver, thyroid gland, lung, skin, bladder, uterine and ovarian, lung, and prostate) tumors. These biophysical changes are often produced because of the difference in tissue composition, blood flow, and architecture between normal and malignant cells. From the literature, it has been observed that dielectric spectroscopy method can be applied before, during or after tumor surgery; and most of the results are confirmed by conventional analysis such as histopathology. Moreover, by dielectric spectroscopy technique, dielectric parameters, especially conductivity, and permittivity were suggested to be biomarkers for the densification of cancerous patients of the previously mentioned cancer types. It could be concluded that dielectric spectroscopy rapidly provides the biophysical status of normal tissues and cancerous ones and thus can be applied effectively for the early diagnosis and detection of cancers. It could be a promising diagnostic tool in the future. [ABSTRACT FROM AUTHOR]

The medication bromhexine (BHX) is well‐known for its unique properties and therapeutic advantages, with prospective uses in the prevention and treatment of cancer growth and bacterial infections. The current research describes the synthesis of a unique series of mixed ligand complexes of Cr(III), Fe(III), Ni(II), Mn(II), Cu(II), Co(II), Zn(II), and Cd(II) produced from BHX (1ry ligand) and 1,10‐phenanthroline (Phen; 2ry ligand) and distinguished by spectral. The two ligands' potential for coordination with metal ions has been suggested in view of chemical analysis and spectral (1H‐nuclear magnetic resonance, ultraviolet–visible, and mass spectrometry) and thermal studies. BHX and Phen are neutrally bidentately coupled to the metal ions, according to infrared spectral study. The general formula of [M(BHX)(Phen)(H2O)n.Clm] was suggested using the molar conductivity, elemental analyses, and thermal information of the complexes that were produced. Where M = Fe(III) (n = y = 2, m = 0, and x = 3), Co(II) (n = x = 2, m = 0, and y = 3), Ni(II) (n = x = 2, m = 0, and y = 6), and Cd(II) (n = x = y = 2 and m = 0) with an octahedral geometry was proposed. Thermal analyses revealed that the complexes lost anionic part and organic ligands in continual changes after first losing water molecules of hydration. Compared with their parent BHX ligand, the mixed ligand complexes demonstrated promising microbiological activities against a variety of bacterial species, including Gram‐positive bacteria (Bacillus subtilis and Staphylococcus aureus) and Gram‐negative bacteria (Escherichia coli and Pseudomonas aeruginosa). According to the results, mixed ligand complexes are more efficient than the parent BHX and Phen ligands. The complexes moderately inhibit the development of the MCF‐7 antibreast cancer cell line. The chemistry of the linking energy, H‐bond, and hydrophobic interactions of the BHX ligand and its mixed Cu(II) complex with Phen are revealed by molecular docking investigations with the crystal structure of S. aureus nucleoside (PDB: 3Q8U) and human prostate‐specific antigen (PDB: 3QUM). [ABSTRACT FROM AUTHOR]

Objective: Cesarean Section (CS) is associated with an increased risk of hemorrhage. Many drugs are used to decrease this risk. We aim to compare the combination of ethamsylate and tranexamic acid, oxytocin, and placebo in women undergoing CS. Methods: We conducted a double-blinded, randomized, placebo-controlled trial between October and December 2020 in four university hospitals in Egypt. The study included all pregnant women in labor without any complications who accepted to participate in the study between October and December 2020. The participants were divided into three groups. The subjects were randomly allocated to receive either oxytocin (30 IU in 500 ml normal saline during cesarean section), combined one gram of tranexamic acid with 250 mg of ethamsylate once before skin incision, or distilled water. Our main outcome was the amount of blood loss during the operation. The secondary outcomes were the need for blood transfusion, hemoglobin and hematocrit changes, hospital stay, operative complications, and the need for a hysterectomy. The one-way ANCOVA test was used to compare the quantitative variables between the three groups while the Chi-square test was used to compare the qualitative variables. Post hoc analysis then was performed to compare the difference between every two groups regarding the quantitative variables. Results: Our study included 300 patients who were divided equally into three groups. Tranexamic acid with ethamsylate showed the least intra-operative blood loss (605.34 ± 158.8 ml) compared to oxytocin (625.26 ± 144.06) and placebo (669.73 ± 170.69), P = 0.015. In post hoc analysis, only tranexamic acid with ethamsylate was effective in decreasing the blood loss compared to placebo (P = 0.013); however, oxytocin did not reduce blood loss compared to saline (P = 0.211) nor to tranexamic acid with ethamsylate (P = 1). Other outcomes and CS complications showed no significant difference between the three groups except for post-operative thrombosis which was significantly higher in the tranexamic and ethamsylate group, P < 0.00001 and the need for a hysterectomy which was significantly increased in the placebo group, P = 0.017. Conclusion: The combination of tranexamic acid and ethamsylate was significantly associated with the least amount of blood loss. However, in pairwise comparisons, only tranexamic acid with ethamsylate was significantly better than saline but not with oxytocin. Both oxytocin and tranexamic acid with ethamsylate were equally effective in reducing intra-operative blood loss and the risk of hysterectomy; however, tranexamic acid with ethamsylate increased the risk of thrombotic events. Further research with a larger number of participants is needed. Trial registration: The study was registered on Pan African Clinical Trials Registry with the following number: PACTR202009736186159 and was approved on 04/09/2020. [ABSTRACT FROM AUTHOR]

Objective: Cesarean Section (CS) is associated with an increased risk of hemorrhage. Many drugs are used to decrease this risk. We aim to compare the combination of ethamsylate and tranexamic acid, oxytocin, and placebo in women undergoing CS. Methods: We conducted a double-blinded, randomized, placebo-controlled trial between October and December 2020 in four university hospitals in Egypt. The study included all pregnant women in labor without any complications who accepted to participate in the study between October and December 2020. The participants were divided into three groups. The subjects were randomly allocated to receive either oxytocin (30 IU in 500 ml normal saline during cesarean section), combined one gram of tranexamic acid with 250 mg of ethamsylate once before skin incision, or distilled water. Our main outcome was the amount of blood loss during the operation. The secondary outcomes were the need for blood transfusion, hemoglobin and hematocrit changes, hospital stay, operative complications, and the need for a hysterectomy. The one-way ANCOVA test was used to compare the quantitative variables between the three groups while the Chi-square test was used to compare the qualitative variables. Post hoc analysis then was performed to compare the difference between every two groups regarding the quantitative variables. Results: Our study included 300 patients who were divided equally into three groups. Tranexamic acid with ethamsylate showed the least intra-operative blood loss (605.34 ± 158.8 ml) compared to oxytocin (625.26 ± 144.06) and placebo (669.73 ± 170.69), P = 0.015. In post hoc analysis, only tranexamic acid with ethamsylate was effective in decreasing the blood loss compared to placebo (P = 0.013); however, oxytocin did not reduce blood loss compared to saline (P = 0.211) nor to tranexamic acid with ethamsylate (P = 1). Other outcomes and CS complications showed no significant difference between the three groups except for post-operative thrombosis which was significantly higher in the tranexamic and ethamsylate group, P < 0.00001 and the need for a hysterectomy which was significantly increased in the placebo group, P = 0.017. Conclusion: The combination of tranexamic acid and ethamsylate was significantly associated with the least amount of blood loss. However, in pairwise comparisons, only tranexamic acid with ethamsylate was significantly better than saline but not with oxytocin. Both oxytocin and tranexamic acid with ethamsylate were equally effective in reducing intra-operative blood loss and the risk of hysterectomy; however, tranexamic acid with ethamsylate increased the risk of thrombotic events. Further research with a larger number of participants is needed. Trial registration: The study was registered on Pan African Clinical Trials Registry with the following number: PACTR202009736186159 and was approved on 04/09/2020. [ABSTRACT FROM AUTHOR]

A new Schiff base derived from the condensation of 2‐acetylferrocene with l‐histidine was prepared and characterized using elemental analyses and spectroscopic methods. Cr(III), Mn(II), Fe(III), Co(II), Ni(II), Cu(II), Zn(II) and Cd(II) complexes of the Schiff base were prepared and characterized using various physicochemical methods such as elemental analysis, Fourier transform infrared and UV–visible spectroscopies, molar conductance, thermal analysis and scanning electron microscopy (SEM). Both ligand and complexes were investigated for their biological and anticancer activities. The elemental analyses showed that complexes were formed in a metal‐to‐ligand ratio of 1:1 stoichiometry. The spectral analyses proved that the ligand was tridentate and all complexes had an octahedral geometry, except the Zn(II) complex that was tetrahedral. SEM showed that the ligand and its Cd(II) complex were of nanometric structure. The molecular and electronic structure of the free ligand was optimized theoretically and the quantum chemical parameters were calculated. The molecular structure can be used to investigate the coordination sites and the total charge density around each atom. According to anticancer studies, Cd(II) complex was recommended to be used as anti‐breast cancer drug as it had very low IC50 (3.5 μg ml−1). Molecular docking was used to predict the binding between the free ligand and its Cd(II) complex and crystal structure of Staphylococcus aureus (PDB ID: 3Q8u), receptors of breast cancer mutant oxidoreductase (PDB ID: 3Hb5) and crystal structure of Escherichia coli (PDB ID: 3 T88) and to identify the binding mode and the crucial functional groups interacting with the three proteins. [ABSTRACT FROM AUTHOR]

The depletion of crude oil sources and a growing understanding of the adverse environmental effects of using fossil fuels promoted the development of alternative techniques to convert waste biomass into biofuels. Considering ecological safety and economic challenges, this work investigates the catalytic transesterification of waste cooking oil (WCO) for biodiesel production as a substitute for fossil fuels. Chicken eggshells were calcined at 900 °C to form CaO nanoparticles (NPs) and impregnated with Ag NPs solution prepared from fresh fenugreek leaf extract. Several characterization methods characterized the catalyst: FTIR, TEM, SEM, XRD, and zeta-potential/particle sizer, confirming the composite's spherical shape and mesoporous structure. The optimal transesterification conditions were achieved by performing batch reaction experiments. The biodiesel product was analyzed, and its fuel features (density and acid number, kinematic viscosity, cloud, and flash points) were determined and compared to standards. Confirmatory techniques (GC-FID, FTIR, 1H NMR, and 13C NMR) were also used to confirm the conversion of WCO into biodiesel. This study revealed the transformation of WCO into biodiesel with acceptable fuel features depending on the CaO/Ag catalyst's effectiveness as an excellent, safe commercial catalyst by its three times reusability with 90% biodiesel yield, ease of recovery, and cheap cost fabrication. [Display omitted] [ABSTRACT FROM AUTHOR]

As a part of systematic investigation of biologically active compound, m-phenylene diamine, new azo dye ligand was synthesized by diazotization of m-phenylene diamine and coupled with coupling compound, p-methoxy benzaldehyde. A new series of Cr(III), Mn(II), Fe(III), Co(II), Ni(II), Cu(II), Zn(II) and Cd(II) complexes derived from this azo dye ligand (L) were synthesized. The structures of the ligand and metal complexes were confirmed by elemental analysis, spectroscopic studies (IR, UV-Vis, H NMR, mass spectrometry, electronic spectra, magnetic susceptibility and ESR), conductivity measurements, thermogravimetric analyses (TG-DTG) and X-ray powder diffraction. The molar conductance measurements of the complexes in DMF determine electrolytic nature of the complexes. On the basis of elemental and thermal analyses, magnetic moment, electronic and ESR spectral studies, an octahedral geometry was assigned for metal complexes. XRD data reflect that azo dye ligand and its Cr(III), Mn(II), Fe(III), Co(II), Ni(II), Cu(II) and Zn(II) complexes are amorphous while Cd(II) complex is crystalline. Also, the newly synthesized azo dye ligand, in comparison with metal complexes, is screened for its antimicrobial and anticancer activity against breast cancer cell line (MCF7). The results showed that Mn(II), Ni(II) and Zn(II) metal complexes have higher anti-breast cancer activity than free ligand. [ABSTRACT FROM AUTHOR]

Some novel imine metal chelates with Cr3+, Mn2+, Fe3+, Co2+, Ni2+, Cu2+, Zn2+, and Cd2+ cations were produced from 2-acetylferrocene and 3-aminophenol. The new acetylferrocene azomethine ligand ((Z)-cyclopenta-1,3-dien-1-yl(2-(1-((3-hydroxyphenyl)imino)ethyl)cyclopenta-2,4-dien-1-yl)iron) and its metal ion chelates were constructed and elucidated using FT-IR, UV/Vis, 1HNMR, DTA/TGA, CHNClM studies, mass spectrometry and SEM analysis. According to the TGA/DTG investigation, the ferrocene moiety spontaneously disintegrates to liberate FeO. The morphology of the free acetylferrocene azomethine via SEM analysis was net-shaped with a size of 64.73 nm, which differed in Cd(II) complex to be a spongy shape with a size of 42.43 nm. The quantum chemical features of the azomethine ligand (HL) were computed, and its electronic and molecular structure was refined theoretically. The investigated acetylferrocene imine ligand behaves as bidinetate ligand towards the cations under study to form octahedral geometries in case of all complexes except in case of Zn2+ is tetrahedral. Various microorganisms were used to investigate the anti-pathogenic effects of the free acetylferrocene azomethine ligand and its metal chelates. Moreover, the prepared ligand and its metal complexes were tested for anticancer activity utilizing four different concentrations against the human breast cancer cell line (MCF7) and the normal melanocyte cell line (HBF4). Furthermore, the binding of 3-aminophenol, 2-acetylferrocene, HL, Mn2+, Cu2+, and Cd2+ metal chelates to the receptor of breast cancer mutant oxidoreductase was discovered using molecular docking (PDB ID: 3HB5). [ABSTRACT FROM AUTHOR]

The newly synthesized organometallic acetyl ferrocene imine ligand (HL) was obtained by the direct combination of 2-acetyl ferrocene with 2-aminothiophenol. The electronic and molecular structure of acetyl ferrocene imine ligand (HL) was refined theoretically and the chemical quantum factors were computed. Complexes of the acetyl ferrocene imine ligand with metal(II)/(III) ions (Cr(III), Mn(II), Fe(III), Co(II), Ni(II), Cu(II), Zn(II) and Cd(II)) were fabricated. They were inspected by thermal (DTG/TG), spectroscopic techniques (FT-IR, 1H NMR, mass, UV–Vis), molar conductivity, and CHNClM to explicate their structures. Studies using scanning electron microscope (SEM) were conducted on the free acetyl ferrocene imine ligand and its Cd(II) chelate to confirm their nano-structure. To collect an idea about the effect of metal ions on anti-pathogenic properties upon chelation, the newly synthesized acetyl ferrocene imine ligand and some of its metal chelates were tested against a variety of microorganisms, including Bacillus subtilis, Staphylococcus aureus, Salmonella typhimurium, Escherichia coli, Aspergillus fumigatus, and Candida albicans. The ligand and its metal chelate were tested for cytotoxic activity in human cancer (MCF-7 cell viability) and human melanocyte cell line HBF4. It was discovered that the Cd(II) chelate had the lowest IC50 of the three and thus had the prior activity. Molecular docking was utilized to investigate the interaction of acetyl ferrocene imine ligand (HL) with the receptors of the vascular endothelial growth factor receptor VEGFR (PDB ID: 1Y6a), human Topo IIA-bound G-segment DNA crystal structure (PDB ID: 2RGR), and Escherichia coli crystal structure (PDB ID: 3T88). [ABSTRACT FROM AUTHOR]

Introduction: soft tissue sarcomas (STSs) are a rare heterogeneous disease, Ki-67 is a nuclear protein highly expressed in the proliferative state of somatic cycle. We studied the prognostic value of Ki-67 expression and its primary tumor characteristics in adult patients with extremity STSs. Patients and Methods: We retrospectively collected the clinical data of 40 patients with extremity STSs treated at Ain Shams university hospital from January 2010 to December 2012 and we correlated between Ki-67 expression by immunohistochemistry and the clinico-pathological data. We used a cut-off value of 20% for Ki-67 in tumor cells. The differences among variables were calculated by Chi-square test. Results': High Ki-67 expression (>20%) was found in 20% of cases (8/40) of. High Ki- 67 was significantly correlated with age > 50 years old (p < 0.002), grade (p < 0.023), local recurrence (p < 0.009) and distant metastasis (p < 0.001). Multivariate analysis indicated that high Ki-67 expression was a significant independent prognostic factor for median DFS (12 months vs 4 months for low and high Ki-67 respectively with (P = <0.006, Cl 95% 7.87-14.13) and median OS was 28 months vs 10 months respectively (P = 0.001, Cl 95% 12.45-35.55). Conclusion: In our study we found that high expression of Ki-67 protein >20 % in extremity STSs, is frequently associated with poor prognosis, including the occurrence of distant metastases. [ABSTRACT FROM AUTHOR]