UV-vis, IR and (1)H NMR spectroscopic studies of some Schiff bases derivatives of 4-aminoantipyrine

Five Schiff bases derived from 4-aminoantipyrine and benzaldehyde derivatives (I) are prepared and their UV-vis, IR, (1)H NMR and fluorescence spectra are investigated and discussed. The electronic absorption spectra of the hydroxy 4-aminoantipyrine Schiff bases Ib and Ie as well as the fluorescence spectra of Ie are studied in the organic solvents of different polarity. The UV-vis absorption spectra of 4-aminoantipyrine Schiff bases Ib, Id and Ie are investigated in aqueous buffer solutions of varying pH and utilized for the determination of pK(a) and DeltaG of the ionization process. The reactions of the hydroxy compounds Ib and Ie with Ni(II) and Cu(II) ions are also studied. The results of spectral studies are supported by some molecular orbital calculations using an atom superposition and electron delocalization molecular orbital theory for a compound Ib.     

Liquid chromatographic method for the analysis of buspirone HCl and its potential impurities

An accurate, reproducible, and sensitive method for the determination of buspirone HCl and its potential impurities is developed and validated. The validated liquid chromaography method is conducted to meet the Food and Drug Administration/ International Conference on Harmonization requirements for the analysis of buspirone HCI in the presence of its impurities. Five buspirone HCI potential impurities, including 1-(2-pyrimidinyl)-piperazine (I), propargyl chloride (II), 3,3'-tetramethylene glutarimide (III), propargyl glutarimide (IV), and the Mannich base-condensate of I-IV fumarate (V), are separated using a microBondapack C18 column by gradient elution with a flow rate 2.0 mL/min. The initial mobile phase composition is 90:10 (v/v) 10mM KH2PO4 (pH 6.1)-acetonitrile. After a 1-min initial hold, a linear gradient is performed in 26 min to 35:65 (v/v) 10mM KH2PO4 (pH 6.1)-acetonitrile. The samples are detected at 210 and 240 nm using a photo-diode array detector. The linear range of detection for buspirone HCI was between 1.25 ng/microL and 500 ng/microL, with a limit of quantification of 1.25 ng/microL. The linearity, range, peak purity, selectivity, system performance parameters, precision, accuracy, and robustness for all of the impurities were also shown to have acceptable values.     

Generalized semi-closed functions and semi-generalized closed functions in bitopological spaces

In this paper we introduce and investigate the notions of a new class of generalized semi-closed functions and a class of semi-generalized closed functions in bitopological spaces. We study the further properties of ij-generalized semi closed and ij-semi-generalized closed sets. Applying of these concepts of sets, we introduce and study two new spaces, namely pairwise generalized s-regular and pairwise s-normal spaces.     

Fundamentals of designing cylindrical high-order transformation optics invisibility cloaks using silver–silica metamaterials

Metamaterials have effective properties that are distinct from their composites as they consist of engineered-designed properties that are not in nature. In order to be able to design a metamaterial, we should establish sufficient understanding of the properties of the constituents. This will enable us to engineer new effective parameters of the metamaterial. We shall perform a detailed analytical study for the effective parameters and the constituents’ parameters of silver–silica metamaterial. This will define the optical response of the mixture at different sizes of the inclusions’ and different volume fractions of the silver and silica. Also an optimum value of the volume fraction is proposed to achieve a broadened resonance optical response. Finally, we propose the design technique and constraints of a non-magnetic optical cloaking device, based on high-order transformation optics with different volume fractions of silver and silica.     

Synthesis of Some New Pyrazolone‐Based Heterocycles Containing Sulphone Moiety Acting as α‐Glucosidase and α‐Amylase Inhibitors

A new series derived from 4‐(2‐chloroacetyl)‐1,2‐dihydro‐2,3‐dimethyl‐1‐phenylpyrazol‐5‐one was synthesized and characterized, and its pharmacological activity toward α‐glucosidase and α‐amylase enzyme inhibition was screened. Moreover, molecular docking studies were conducted to support the findings.     

Synthesis of novel VO (II)‐thaizole complexes; spectral,conformational characterization,MOE‐docking and genotoxicity

New VO (II)‐thaizolyl hydrazine complexes were synthesized and characterized by analytical, spectral and theoretical techniques. Bi‐nuclear complexes were suggested for all synthesizes upon neutral poly‐dentate mode of bonding. UV–Vis and EPR spectra, proposed two structural geometries as, square‐planer and octahedral. TGA confirmed the contribution of solvent molecules through physical and/or coordinate‐bonding. XRD parameters calculated, displayed outstanding nanometer‐sizes for all nano‐crystalline compounds, which suffering slight imperfections. Also, SEM images showed, spherical‐shape that observed for most topographic particulates. Conformational study executed for all new synthesizes, demonstrated their optimized structural‐forms. Furthermore, important physical parameters were computed that predict essential characteristics as, biological efficiency. Predictable parameters as softness and electrophilicity, point to priority of VO (II)‐4d complex. Genotoxic study, was already examined, for all new synthesizes, against CT‐DNA and displayed complete deterioration for DNA, by influence of most tested compounds. Moreover, MOE‐docking technique, was executed against receptors of Y‐family DNA‐polymerase (4irk) and Key‐Enzyme Linking‐Metabolic Inflammation (4cyf). This docking study displayed the following ascending order; VO (II)‐4c,4irk ? VO (II)‐4d,4cyf ? VO (II)‐4c, 4cyf ? VO (II)‐4b, 4cyf, based on scoring‐energy values. This study concluded with promising prediction of these complexes in relation to DNA‐polymerase as well as inflammation enzyme that compared with known anti‐inflammatory drug (meloxicam).     

Green synthesis approach for novel benzenesulfonamide nanometer complexes with elaborated spectral,theoretical and biological treatments

New series of nano‐sized bi‐homonuclear Ce (III), ZrO (II), Sn (II), Pb (II), Cr (III), Fe (III) and Cu (II) complexes with 4‐[(2,4‐dihydroxybenzylidene)amino]‐N‐(1,3‐thiazol‐2‐yl) benzenesulfonamide (H₃L) were synthesized via green solid‐state method. The structural and molecular formulae of all synthesized complexes were established based on variable spectral, analytical and theoretical implementations. FT‐IR study confirms the coordination of H₃L with metal ions through the Schiff base and sulfonamide centers in di‐basic tetra‐dentate mode. Thermal analysis, magnetic moment and electronic spectra are attributing to octahedral configuration around Ce (III), Cr (III) and Fe (III) centers, while with ZrO (II), Sn (II), Pb (II) and Cu (II) centers, acquired tetrahedral arrangement. TEM and XRD studies, represent the nanometer characters of most metal ion complexes. TGA curves are utilized to compute the activation thermo‐kinetic parameters over different decomposition stages applying Coats‐Redfern method. Theoretical implementation executed by Gaussian09 program exerted the structures for the best atomic orientation over whole molecules. QSAR data were achieved over Hyper Chem 8.1 program through molecular mechanics process. Docking complexes between free ligand and different protein receptors were obtained through AutoDock Tools 4.2. Antimicrobial, antifungal and antitumor activities of the metal complexes were studied in comparing with free ligand to assert their potential therapeutic uses. H₃L, Ce (III), Fe (III) and Cu (II) complexes displayed high antibacterial activity near that of standard Gentamycin. Moreover, Cr (III) complex displayed highest cytotoxicity against human liver Carcinoma cell line (HEPG2).     

Elaborated spectral,modeling, QSAR,docking, thermal,antimicrobial and anticancer activity studies for new nanosized metal ion complexes derived from sulfamerazine azodye

New azodye ligand (H₂L) and its relative Cr(III)-, Mn(II)-, Fe(III)-, Co(II)-, Ni(II)-, Cu(II)-, Zn(II)- and Cd(II)-nanosized complexes were prepared. A new synthesized compounds were characterized using spectral (mass, IR, UV–Vis, XRD, and ESR) and analytical (elemental, molar conductance, thermal and magnetic moment measurements) tools. Infrared spectra showed that the ligand behaves as a monobasic bidentate, coordinating with central atoms through carbonyl oxygen and α-hydroxyl group. The geometrical structures of Cr(III) and Fe(III) complexes were found to be in octahedral configuration, whereas Mn(II), Co(II), Ni(II), Cu(II), Zn(II) and Cd(II) complexes have tetrahedral forms. XRD patterns reflect an amorphous appearance of all investigated complexes. TEM images showed nanosized particles and identical distribution over the complex surface. Molecular modeling for the drug ligand and its metal ion complexes were performed using Gaussian09 program to assert on their structural formulae. Some essential parameters were extracted using HOMO and LUMO energies. AutoDock tools 4.2 was used to simulate the interaction process with infected cell proteins to expect the experimental pathway. The inhibition activity of drug ligand and its metal ion complexes was evaluated towards different types of bacteria and fungi through in vitro antimicrobial activities. The antitumor activities of all compounds are straightened towards human liver carcinoma (HEPG2) cell lines. Fe(III) and Co(II) complexes exhibited IC₅₀ of 2.90 and 4.23 µg mL^?1, respectively, which means they are more potent anticancer drug than the standard (doxorubicin, IC₅₀ = 4.73 µg mL^?1). Therefore, the two complexes may consider promising anticancer drugs.

     

Entropic Uncertainty for Two Coupled Dipole Spins Using Quantum Memory under the Dzyaloshinskii–Moriya Interaction

In the thermodynamic equilibrium of dipolar-coupled spin systems under the influence of a Dzyaloshinskii–Moriya (D–M) interaction along the z-axis, the current study explores the quantum-memory-assisted entropic uncertainty relation (QMA-EUR), entropy mixedness and the concurrence two-spin entanglement. Quantum entanglement is reduced at increased temperature values, but inflation uncertainty and mixedness are enhanced. The considered quantum effects are stabilized to their stationary values at high temperatures. The two-spin entanglement is entirely repressed if the D–M interaction is disregarded, and the entropic uncertainty and entropy mixedness reach their maximum values for equal coupling rates. Rather than the concurrence, the entropy mixedness can be a proper indicator of the nature of the entropic uncertainty. The effect of model parameters (D–M coupling and dipole–dipole spin) on the quantum dynamic effects in thermal environment temperature is explored. The results reveal that the model parameters cause significant variations in the predicted QMA-EUR.