Synthesis of novel 2,3‐disubstituted quinazolin‐4(3H)‐one derivatives containing hydrazone skeleton as potent urease inhibitors and their antimicrobial activities

A new series of quinazolinones containing hydrazone moiety were synthesized, and their inhibitory activities on urease were assessed in vitro. Most of the compounds exhibited potent urease inhibitory activity. Among the synthesized compounds, molecule 4a bearing furan ring has the best inhibitory effect against urease with IC₅₀ = 2.90 ± 0.11 μg/mL. Compounds 4f , 4g , 4h , 4i , and 4j have hydroxy group on phenyl ring. Compound 4i is the most active inhibitor among these compounds with IC₅₀ = 5.01 ± 0.10 μg/mL, which has 3‐Cl and 4‐Br on phenyl ring. Also, newly synthesized compounds had been tested for their antimicrobial effects against three of Gram‐positive bacteria (Bacillus cereus 702 Roma, Staphylococcus aureus ATCC 25923, and Streptococcus pyogenes ATCC 19615) and three of Gram‐negative bacteria (Escherichia coli ATCC 25922, Proteus vulgaris ATCC 13315, and Pseudomonas aeruginosa ATCC 27853). Antimicrobial activity results show that compounds 4a , 4h , 4j , 4f , and 4l have the lowest minimum inhibitory concentration (MIC) value of 1000 μg/mL to all tested bacteria. The other compounds have the MIC value of >1000 μg/mL to all tested bacteria.     

Analytical derivation of the impulse response for the bounded 2-D diffusion channel

This letter focuses on the derivation of the hitting probabilities of diffusing particles absorbed by an agent in a bounded environment. In particular, we analogously consider the impulse response of a molecular communication channel in a 2-D and 3-D environment. In 2-D, the channel involves a point transmitter that releases molecules to a circular absorbing receiver that absorbs incoming molecules in an environment surrounded by a circular reflecting boundary. Considering this setup, the joint distribution of the molecules on the circular absorbing receiver with respect to time and angle is derived. Using this distribution, the channel characteristics are examined. Then, we extend this channel model to 3-D using a cylindrical receiver and investigate the channel properties. We also propose how to obtain an analytic estimate for the unbounded 2-D channel from our derived solutions, as no analytic derivation for this channel is present in the literature. Throughout the letter, we perform particle-based simulations to compare the analytic results and lay evidence for our findings.     

Investigation of heavy metal distributions along 15 m soil profiles using EDXRF,XRD, SEM‐EDX,and ICP‐MS techniques

The research of soil contamination by heavy metal is an important field due to its environmental and health implications. The goal was to study the elemental mobility as a function of depth. For this reason, the distribution of heavy metals (V, Cr, Co, Ni, Cu, Zn, As, Sn, and Pb) was investigated along soil profiles up to a depth of 15 m at 9 sampling sites in the Nilufer industrial district (Bursa, Turkey). Elemental analyses were done with the Epsilon 5 energy dispersive X‐ray fluorescence and inductively coupled plasma mass spectrometry equipment. Particle analysis was performed with a JEOL scanning electron microscope equipped with a Si(Li) X‐ray detector. The crystallographic compositions of oxide compounds in soil samples were identified by a Rigaku X‐ray diffraction instrument. Different parameters such as the soil's chemical (mineralogical structure, pH, and electrical conductivity) and physical properties (the number of blows, the stiffness index, the liquidity index, the plasticity index, and the water content) were analyzed. To assess the mobility of the heavy metals, diffusion (D) and convection coefficients (?) were calculated with the finite difference method. Convection was determined to dominate the studied region. In addition, the mobility coefficient was determined for each metal. High mobilities were determined for Zn and V, moderate mobilities for Cr, Ni, Cu, and As, and low mobilities were determined for Co and Pb. The results revealed that elements had reached depths of up to 15 m, causing irreversible soil contamination that may lead to environmental health issues.     

Conformational stability of the tetrameric de novo designed hexcoil-Ala helical bundle

We have performed molecular dynamics method to investigate the conformational stability of the homotetramer form of HexCoil-Ala (PDB Code 3S0R). The previous experiments showed that the chains tend to form tetramer structures. The system was simulated in explicit water model at several temperatures by using isobaric-isothermal ensemble to better understand the behaviour of each monomer and its tetramer form. It was observed that central residues of each monomer have highly helical percentages in comparison with the termini residues. As the temperature increased, these percentages decreased, and bend-like configurations came into being due to the fact that the C-and N-terminals of the monomer were getting closer. When free energy landscapes of HexCoil-Ala were calculated by using the distance between Leu-Zipper and Ala-Coil interface, it was seen that the assemblies of monomers were very strong. What's more, the average values obtained from them were very close to the native case between 300?K and 350?K. It was also observed that the direct salt bridge forming between the residues E8 with R25 in the other chains plays a significant role for keeping tetramer structure. Consequently, our results are in better agreement with the results of experimental observations.     

Synthesis,antioxidant activity and SAR study of novel spiro-isatin-based Schiff bases

Molecular Diversity - A new series of 21 Schiff bases of spiro-isatin was synthesized, and their DPPH, CUPRAC and ABTS cation radical scavenging abilities were investigated for antioxidant...     

Nonlinear optical properties of asymmetric n-type double <Emphasis Type="Italic">δ</Emphasis>-doped GaAs quantum well under intense laser field

The effect of non-resonant intense laser field on the intersubband-related optical absorption coefficient and refractive index change in the asymmetric n-type double δ-doped GaAs quantum well is theoretically investigated. The confined energy levels and corresponding wave functions of this structure are calculated by solving the Schrödinger equation in the laser-dressed confinement potential within the framework of effective mass approximation. The optical responses are reported as a function of the δ-doped impurities density and the applied non-resonant intense laser field. Additionally, the calculated results also reveal that the non-resonant intense laser field can be used as a way to control the electronic and optical properties of the low dimensional semiconductor nano-structures.     

A New Fluorescent “Turn-Off” Coumarin-Based Chemosensor: Synthesis,Structure and Cu-Selective Fluorescent Sensing in Water Samples

We report the synthesis and characterization two coumarin-based fluorescence probes, N′-{[7-(diethylamino)-2-oxo-2H-chromen-3-yl]carbonyl}pyridine-3-carbohydrazide (3) and N′-benzoyl-7-(diethylamino)-2-oxo-2H-chromene-3-carbohydrazide (4), proposed as a novel fluorescent chemosensor. The two probes designed showed an instant turn-off fluorescence response to Cu²⁺ over other metal ions in ethanol-water mixture based on intramolecular charge transfer (ICT). It was found that pyridine-analogue coumarin is highly selective and sensitive sensor for Cu²⁺. The 3 sensor coordinates Cu²⁺ in 1:1 stoichiometry with a binding constant, K_a = 5.22 M^?1 and the detection limit was calculated 1.97 × 10^?9 M.     

Constitutive relations for the isotropic deformation of frictionless packings of polydisperse spheres

The isotropic compression of polydisperse packings of frictionless spheres is modeled with the Discrete Element Method (DEM). The evolution of coordination number, fraction of rattlers, isotropic fabric, and pressure (isotropic stress) is reported as function of volume fraction for different system parameters. The power law relationship, with power $\approx 1/2$, between coordination number and volume fraction is confirmed in the jammed state for a broad range of volume fractions and for different (moderate) polydispersities. The polydispersity in the packing causes a shift of the critical volume fraction, i.e., more heterogeneous packings jam at higher volume fractions. Close to jamming, the coordination number and the jamming volume fraction itself depend on both history and rate. At larger densities, neither the deformation history nor the loading rate have a significant effect on the evolution of the coordination number.Concerning the fabric tensor, comparing our DEM results to theoretical predictions, good agreement for different polydispersities is observed. An analytical expression for the pressure as function of isotropic (volumetric) strain is proposed for polydisperse packings, based on the assumption of uniform deformation. We note that, besides the implicit proportionality to contact number density (or fabric), no single power-law is evidenced in the relation between pressure and isotropic strain. However, starting from zero pressure at the jamming point, a linear term with a quadratic correction describes the stress evolution rather well for a broad range of densities and for various polydispersities. Finally, an incremental evolution equation is proposed for both fabric and stress, as function of isotropic strain, and involving the coordination number and the fraction of rattlers, as starting point for further studies involving anisotropic deformations.     

Entropy Analysis of the Thermal Convection of Nanosuspension within a Chamber with a Heat-Conducting Solid Fin

Heat transport augmentation in closed chambers can be achieved using nanofluids and extended heat transfer surfaces. This research is devoted to the computational analysis of natural convection energy transport and entropy emission within a closed region, with isothermal vertical borders and a heat-conducting solid fin placed on the hot border. Horizontal walls were assumed to be adiabatic. Control relations written using non-primitive variables with experimentally based correlations for nanofluid properties were computed by the finite difference technique. The impacts of the fin size, fin position, and nanoadditive concentration on energy transfer performance and entropy production were studied. It was found that location of the long fin near the bottom wall allowed for the intensification of convective heat transfer within the chamber. Moreover, this position was characterized by high entropy generation. Therefore, the minimization of the entropy generation can define the optimal location of the heat-conducting fin using the obtained results. An addition of nanoparticles reduced the heat transfer strength and minimized the entropy generation.     

Some Relations on the Double $$\mathcal {L}_{22}$$ -Integral Transform and Their Applications

Mediterranean Journal of Mathematics - A variant of the Jensen–Mercer operator inequality is proved for a superquadratic function and positive linear operators on a Hilbert space using a...