A novel and facile synthesis of N-cyclohexyl-benzofurans by one-pot three-component reaction

Abstract  

A simple and efficient synthesis of N-cyclohexyl-benzofuran derivatives was achieved via a one-pot three-component reaction of cyclohexylisocyanide, an aromatic aldehydes, and phenols in DMF for 10 h with good yields.     

Synthesis,Characterization, and Biological Evaluation of Some Novel Pyrazolo[5,1-b]thiazole Derivatives as Potential Antimicrobial and Anticancer Agents

The pharmacological activities of thiazole and pyrazole moieties as antimicrobial and anticancer agents have been thoroughly described in many literature reviews. In this study, a convenient synthesis of novel pyrazolo[5,1-b]thiazole-based heterocycles was carried out. The synthesized compounds were characterized by IR, ¹H and ¹³C NMR spectroscopy and mass spectrometry. Some selected examples were screened and evaluated for their antimicrobial and anticancer activities and showed promising results. These products could serve as leading compounds in the future design of new drug molecules.     

Stochastic multi-site supply chain planning in textile and apparel industry under demand and price uncertainties with risk aversion

A multi-product, multi-period, multi-site supply chain production and transportation planning problem, in the textile and apparel industry, under demand and price uncertainties is considered in this paper. The problem is formulated using a two-stage stochastic programming model taking into account the production amount, the inventory and backorder levels as well as the amounts of products to be transported between the different plants and customers in each period. Risk management is addressed by incorporating a risk measure into the stochastic programming model as a second objective function, which leads to a multi-objective optimization model. The objectives aim to simultaneously maximize the expected net profit and minimize the financial risk measured. Two risk measures are compared: the conditional-value-at-risk and the downside risk. As the considered objective functions conflict with each other’s, the problem solution is a front of Pareto optimal robust alternatives, which represents the trade-off among the different objective functions. A case study using real data from textile and apparel industry in Tunisia is presented to illustrate the effectiveness of the proposed model and the robustness of the obtained solutions.     

Energy barriers of single-adatoms diffusion on unreconstructed and reconstructed (110) surfaces

The present paper is aimed mainly to investigate theoretically the diffusion of Ag, Cu, Au and Pt adatoms on the (1 × 1) unreconstructed geometry for Ag, Cu and Pt (110), and reconstructed geometries ((1 × 2), (1 × 3) and (1 × 4)) for Pt and Au (110) surfaces. We consider the single adatom diffusion when additional atoms are deposited in adjacent row. For this study, we have used the molecular statics simulations combined with the embedded atom method. For several systems, we have calculated the activation barriers for hopping mechanism. For the diffusion on the unreconstructed surfaces, the trends for the activation barriers are the same for all considered systems except for Cu/Ag (110) system, where the activation barrier do not change. Further, our results indicate that additional atoms lead to a small decreasing of activation barriers for diffusion on reconstructed surfaces for some systems, while for other systems; the activation barrier remains practically unchanged.     

Quantum chemical investigations on hydrogen bonding interactions established in the inclusion complex β-cyclodextrin/benzocaine through the DFT,AIM and NBO approaches

Structure and stability of an inclusion complex formed by Benzocaine (BZC) and β-cyclodextrin (β-CD) were investigated computationally using different levels of theory. The conformational research based on PM6 method allowed reach two minimum-energy structures: model A and model B. The lowest conformers have been exposed to fully geometry optimization employing four DFT functionals: B3LYP, CAM-B3LYP, M05-2X and M06-2X. The performed DFT calculations have identified the model B, in which the amino group is located at the primary face of β-CD, as the most stable complex by an amount up to ?40 kcal/mol. Further, the greater stabilization of model B in respect to model A, has been ascertained through AIM and NBO analyses which clarified the main hydrogen bonds HBs interactions governing the reactivity of BZC inside the hydrophobic cavity of β-CD. Finally, the estimated isotropic ¹H nuclear magnetic shielding constants generated from the gauge-including-atomic-orbital calculation have been analyzed and then compared with the available experimental data.     

An adaptive least‐squares method for the compressible Euler equations

An adaptive least‐squares finite element method is used to solve the compressible Euler equations in two dimensions. Since the method is naturally diffusive, no explicit artificial viscosity is added to the formulation. The inherent artificial viscosity, however, is usually large and hence does not allow sharp resolution of discontinuities unless extremely fine grids are used. To remedy this, while retaining the advantages of the least‐squares method, a moving‐node grid adaptation technique is used. The outstanding feature of the adaptive method is its sensitivity to directional features like shock waves, leading to the automatic construction of adapted grids where the element edge(s) are strongly aligned with such flow phenomena. Using well‐known transonic and supersonic test cases, it has been demonstrated that by coupling the least‐squares method with a robust adaptive method shocks can be captured with high resolution despite using relatively coarse grids. Copyright © 1999 John Wiley & Sons, Ltd.     

Pharmacological Validation for the Folklore Use of Ipomoea nil against Asthma: In Vivo and In Vitro Evaluation

Oxidative stress is the key factor that strengthens free radical generation which stimulates lung inflammation. The aim was to explore antioxidant, bronchodilatory along with anti-asthmatic potential of folkloric plants and the aqueous methanolic crude extract of Ipomoea nil (In.Cr) seeds which may demonstrate as more potent, economically affordable, having an improved antioxidant profile and providing evidence as exclusive therapeutic agents in respiratory pharmacology. In vitro antioxidant temperament was executed by DPPH, TFC, TPC and HPLC in addition to enzyme inhibition (cholinesterase) analysis; a bronchodilator assay on rabbit’s trachea as well as in vivo OVA-induced allergic asthmatic activity was performed on mice. In vitro analysis of 1,1-Diphenyl-2-picrylhydrazyl radical (DPPH) expressed as % inhibition 86.28 ± 0.25 with IC₅₀ 17.22 ± 0.56 mol/L, TPC 115.5 ± 1.02 mg GAE/g of dry sample, TFC 50.44 ± 1.06 mg QE/g dry weight of sample, inhibition in cholinesterase levels for acetyl and butyryl with IC₅₀ (0.60 ± 0.67 and 1.5 ± 0.04 mol/L) in comparison with standard 0.06 ± 0.002 and 0.30 ± 0.003, respectively, while HPLC characterization of In.Cr confirmed the existence with identification as well as quantification of various polyphenolics and flavonoids i.e., gallic acid, vanillic acid, chlorogenic acid, quercetin, kaempferol and others. However, oral gavage of In.Cr at different doses in rabbits showed a better brochodilation profile as compared to carbachol and K⁺-induced bronchospasm. More significant (p < 0.01) reduction in OVA-induced allergic hyper-responses i.e., inflammatory cells grade, antibody IgE as well as altered IFN-α in airways were observed at three different doses of In.Cr. It can be concluded that sound mechanistic basis i.e., the existence of antioxidants: various phenolic and flavonoids, calcium antagonist(s) as well as enzymes’ inhibition profile, validates folkloric consumptions of this traditionally used plant to treat ailments of respiration.     

Vanadium Chloride Impregnated Polyvinyl Alcohol Composite as Efficient Linear,Non-Linear,and Limiting Optical Applications: Microstructure,Electrical, and Optical Properties

Physics of the Solid State - In this research, the solution casting technique has been used to synthesize composite with different weights of VCl3 embedded in polyvinyl alcohol (PVA), in the form...