Synthesis and structure of 2-[(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalene)]-5-benzimidazole ethylcarboxylate monohydrate

As part of a program investigating the conformations of potential anticarcinogens and antioxidants, the structure of the title compound C₂₄H₂₈N₂O₂·H₂O is reported. The monohydrate crystallizes in the monoclinic space group P2/c with unit cell parameters a = 16.184(1),b = 7.937(1), c = 16.968(1), = 92.788(7)°, and Z = 4. The benzimidazole and tetrahydrotetramethylnaphthalene ring systems are inclined to one another by approximately 26°. The water molecule plays an important role in the crystal structure by hydrogen bonding to different functional groups of three organic moieties. Additional crystal stabilization is dueto – stacking of benzimidazole rings.     

The affinity of histamine to serum albumin: Capillary electrophoresis-frontal analysis and in-silico molecular docking approaches

Histamine is a biogenic amine found in various body tissues and responsible for many critical vital activities. It is also responsible for allergic reactions in the body. Ingestion of foods containing high amounts of histamine can cause fatal allergic reactions. Albumin in plasma controls drugs and free concentrations of bioactive constituents taken to the body with food. Hence, this study aimed to characterise the interactions of histamine with bovine serum albumin. Capillary electrophoresis in the frontal analysis mode was employed in this study as a practical approach for assessing histamine-bovine serum albumin affinity. The plateau-shaped free histamine peak was well separated from the bovine serum albumin (BSA)-histamine complex peak. The free histamine concentration was obtained by following the height of the free histamine peak. Whereas the bound histamine concentrations were obtained by calculating the difference between the height of total and free histamine peaks. Histamine bound to BSA at one independent site with a K_b value of 2.50 × 10³ L/mol. Moreover, an in-silico molecular docking method was performed, and it was revealed that the binding site of histamine was located closer to Lysine-131 in subdomain IIA of bovine serum albumin.     

Polylactic acid (PLA)/Silver-NP/VitaminE bionanocomposite electrospun nanofibers with antibacterial and antioxidant activity

The antibacterial property of silver nanoparticles (Ag-NPs) and the antioxidant activity of Vitamin E have been combined by incorporation of these two active components within polylactic acid (PLA) nanofibers via electrospinning (PLA/Ag-NP/VitaminE nanofibers). The morphological and structural characterizations of PLA/Ag-NP/VitaminE nanofibers were performed by Scanning Electron Microscopy (SEM), Transmission Electron Microscopy and X-ray diffraction. The average fiber diameter was 140 ± 60 nm, and the size of the Ag-NP was 2.7 ± 1.5 nm. PLA/Ag-NP/VitaminE nanofibers inhibited growth of Escherichia coli, Listeria monocytogenes and Salmonella typhymurium up to 100 %. The amount of released Ag ions from the nanofibers immersed in aqueous solution was determined by Inductively Coupled Plasma Mass Spectrometry, and it has been observed that the release of Ag ions was kept approximately constant after 10 days of immersion. The antioxidant activity of PLA/Ag-NP/VitaminE nanofibers was evaluated according to DPPH (2,2-diphenyl-1-picrylhydrazyl) method and determined as 94 %. The results of the tests on fresh apple and apple juice indicated that the PLA/Ag/VitaminE nanofiber membrane actively reduced the polyphenol oxidase activity. The multifunctional electrospun PLA nanofibers incorporating Ag-NP and Vitamin E may be quite applicable in food packaging due to the extremely large surface area of nanofibers along with antibacterial and antioxidant activities. These materials could find application in food industry as a potential preservative packaging for fruits and juices.     

An X-ray and DFT Computational Study on 1-（Naphthalene-2-yl）-2-（1H-pyrazol-1-yl） ethanone O-butyl Oxime

The title compound, 1-(naphthalene-2-yl)-2-(1H-pyrazol-1-yl)ethanone O-butyl oxime, I, was synthesized. The crystal and molecular structures of I were determined by IR, 1H-NMR, mass spectrum, elemental analysis and X-ray single crystal diffraction. Molecular geometry from X-ray experiment of I in the ground state was compared using the Density Functional Theory (DFT) with B3LYP/6-311G(d,p) basis set. In addition, DFT calculation, molecular electrostatic potentials (MEP) and frontier molecular orbitals of I were performed at the B3LYP/6-311G(d,p) level of the theory.     

Magnesium azaphthalocyanines: an emerging family of excellent red-emitting fluorophores

Magnesium(II), zinc(II), and metal-free phthalocyanines (Pcs) and azaphthalocyanines (AzaPcs) containing alkylsulfanyl, aryloxy, and dialkylamino peripheral substituents have been synthesized. The complexation of magnesium(II) by metal-free Pcs and AzaPcs has been studied in detail to determine the optimal reaction conditions necessary to ensure a complete conversion. Photophysical and photochemical measurements in tetrahydrofuran showed that magnesium(II) AzaPcs with aryloxy and alkylsulfanyl substituents have excellent fluorescent properties (Φ(F) up to 0.73) and that the corresponding zinc(II) Pcs are efficient singlet oxygen producers (Φ(Δ) up to 0.68). The presence of dialkylamino substituents causes intramolecular charge transfer within the molecule that competes with fluorescence and singlet oxygen formation. Alkylsulfanyl MgAzaPc and ZnAzaPc were the most photostable compounds among the series of studied derivatives. In addition, high molar absorption coefficients (ε ～ 300,000 M(-1) cm(-1)), absorption (λ(max) ～ 650 nm), and emission (λ(em) ～ 660 nm, high Φ(F)) in the red region suggest that these molecules are potential fluorescent probes that are superior to the commercial red cyanine dye Cy5. MgAzaPc, when incorporated into lipidic bilayers of liposomes, maintains excellent fluorescence properties (Φ(F) = 0.64). Water-soluble MgAzaPc with quaternary ammonium peripheral substituents retained a high fluorescence quantum yield even in water (Φ(F) = 0.25). The described properties show that magnesium(II) AzaPcs are excellent red-emitting fluorophores with potential applications as fluorescent probes in sensing or in vitro imaging applications.     

Bounding,filtering and diversification in CP-based local branching

Local branching is a general purpose heuristic method which searches locally around the best known solution by employing tree search. It has been successfully used in Mixed-Integer Programming where local branching constraints are used to model the neighborhood of an incumbent solution and improve the bound. We propose the integration of local branching in Constraint Programming (CP). This integration is not simply a matter of implementation, but requires a number of significant extensions. The original contributions of this paper are: the definition of an efficient and incremental bound computation for the neighborhood, a cost-based filtering algorithm for the local branching constraint and a novel diversification strategy that can explore arbitrarily far regions of the search tree w.r.t. the already found solutions. We demonstrate the practical value of local branching in CP by providing an extensive experimental evaluation on the hard instances of the Asymmetric Traveling Salesman Problem with Time Windows.     

Characterizing the performance of process flexibility structures

The objective is to identify preferred flexibility structures in service or manufacturing systems, when demand is random and capacity is finite. Considering a network flow type model as the basis of the analysis, general structural properties of flexibility design pertaining to the marginal values of flexibility and capacity are identified.     

Hybrid Modelling for Robust Solving

We study a balanced academic curriculum problem and an industrial steel mill slab design problem. These problems can be modelled in different ways, using both Integer Linear Programming (ILP) and Constraint Programming (CP) techniques. We consider the utility of each model. We also propose integrating the models to create hybrids that benefit from the complementary strengths of each model. Experimental results show that hybridization significantly increases the domain pruning and decreases the run-time on many instances. Furthermore, a CP/ILP hybrid model gives a more robust performance in the face of varying instance data.     

Effect of pressure on pressed pellets in XRS

In this study, the absorption experiments which are an application area in XRS are discussed. The effect on the absorption parameters of the pressure applied to make pellet powder samples was investigated. The mass attenuation coefficients ( μ _m ), mean free paths and half-value layers of samples prepared at different pressures were experimentally determined. C₆H₁₀O₅, VF₄, CaO and Y₂O₃ samples were pressed at 1.91, 3.82, 5.72 and 7.63 tons/cm². A variable energy x-ray source from Amersham (AMC.2084) was used in order to irradiate the samples at energies 13.39, 19.63, 24.90, 32.06, 36.39, 44.48, 51.70 and 59.54 keV. The photon intensities were measured by using an HPGe detector with a resolution of 182 eV at 5.9 keV. The theoretical radiation absorption parameters were calculated by WinXCOM program. The calculated values were compared with the experimental values. Good agreement has been observed within experimental uncertainties for low pellet pressure. The obtained results show that the radiation absorption parameters change with the amount of pressure applied to the sample.