Stereochemistry of two new polyfunctionalized gem‐dihalo­cyclo­propanes

The two new gem‐dihalogeno­cyclo­propanes (1′S,3R)‐3‐(2′,2′‐di­chloro‐1′‐methyl­cyclo­propyl)‐6‐oxoheptanoic acid, C₁₁H₁₆­Cl₂O₃, (2), and (1′S,3R)‐3‐(2′,2′‐di­bromo‐1′‐methyl­cyclo­propyl)‐6‐oxoheptanoic acid, C₁₁H₁₆Br₂O₃, (3), are isostructural. Both present two stereogenic centers at C1′ and C3. The absolute configuration was determined by X‐ray methods. The cyclo­propyl rings are unsymmetrical, the shortest bond being distal with respect to the alkyl‐substituted C atom.     

Comparison between Two Turbulence Models and Analysis of the Effect of the Substrate Movement on the Flow Field of a Plasma Jet

In the first part of the present study, an appropriate inflow turbulent boundary condition is chosen. Then, a comparison is made between two turbulence models for a plasma jet discharged into air atmosphere. The plasma jet gas phase flow is predicted with the standard k–ɛ model and the RNG model of turbulence. Particles behavior is modeled using stochastic particles trajectories. A validation of the plasma jet model is made by comparison with experimental data. This part of the study shows that the flow features are better predicted with the RNG model. The choice of appropriate boundary conditions seems to be crucial for a better simulation of plasma thermal spraying. Afterwards, computations are performed for projection of Ni particles. It is found that the computed particles velocities and temperatures are also better predicted with the RNG model compared with the k–ɛ model. The second part of this study is concerned with the effect of the substrate movement on the gas flow field. This is performed in order to simulate a realistic coatings process where a relative movement between the torch and the substrate always exists. Three substrate velocities have been used and it is found that the flow fields are affected only very near the substrate wall.     

Synthesis,characterization and study of methyl 3-(2-oxo-2H-1,4-benzoxazin-3-yl) propanoate as new corrosion inhibitor for carbon steel in 1M H2SO4 solution

Research on Chemical Intermediates - A new benzoxazin derivative, namely methyl 3-(2-oxo-2H-1,4-benzoxazin-3-yl) propanoate (1,4-MBXP), was synthesized under mild conditions from 2-aminophenols and...     

New 1,2,3-Triazoles from (R)-Carvone: Synthesis,DFT Mechanistic Study and In Vitro Cytotoxic Evaluation

Aseries of novel 1,4-disubstituted 1,2,3-triazoles were synthesized from an (R)-carvone terminal alkyne derivative via a Cu (I)-catalyzed azide–alkyne cycloaddition reaction using CuSO₄,5H₂O as the copper (II) source and sodium ascorbate as a reducing agent which reduces Cu (II) into Cu (I). All the newly synthesized 1,2,3-triazoles 9a–h were fully identified on the basis of their HRMS and NMR spectral data and then evaluated for their cell growth inhibition potential by MTS assay against HT-1080 fibrosarcoma, A-549 lung carcinoma, and two breast adenocarcinoma (MCF-7 and MDA-MB-231) cell lines. Compound 9d showed notable cytotoxic effects against the HT-1080 and MCF-7 cells with IC₅₀ values of 25.77 and 27.89 µM, respectively, while compound 9c displayed significant activity against MCF-7 cells with an IC₅₀ value of 25.03 µM. Density functional calculations at the B3LYP/6-31G* level of theory were used to confirm the high reactivity of the terminal alkyne as a dipolarophile. Quantum calculations were also used to investigate the mechanism of both the uncatalyzed and copper (I)-catalyzed azide–alkyne cycloaddition reaction (CuAAC). The catalyzed reaction gives complete regioselectivity via a stepwise mechanism streamlining experimental observations. The calculated free-energy barriers 4.33 kcal/mol and 29.35 kcal/mol for the 1,4- and 1,5-regioisomers, respectively, explain the marked regioselectivity of the CuAAC reaction.     

3D-QSAR,molecular docking and ADMET studies of thioquinazolinone derivatives against breast cancer

Breast cancer is a deadly disease and the second largest cause of mortality on a worldwide platform. Despite the availability of several cancer treatments, life expectancies stay relatively poor. Consequently, the medicinal chemistry community prioritizes the quick discovery of novel anticancer drugs. In recent years, computational approaches have been widely used to accelerate the drug development process. In light of this, in the current work, we performed three-dimensional quantitative structure-activity relationships (3D-QSAR) and molecular docking analyses on thioquinazolinone derivatives with aromatase enzyme (PDB: 3S7S). External validation was used to validate the prediction capabilities of the generated model. The best CoMSIA (comparative molecular similarity indices analysis) model exhibited the significant values of $Q^2$, $R^{2}and$ $R_{pred}^2$. These findings suggested that the electrostatic, hydrophobic and hydrogen bond donor and acceptor fields have a significant effect on inhibition of breast cancer. Thus, a number of innovative potent aromatase inhibitors were designed and their biological activities were predicted based on the best model. Furthermore, molecular docking studies were carried out for the designed compounds against breast cancer. Additionally, ADMET proprieties were used to evaluate drug-likeness of these novel drug candidates. The most active compounds found by these computational studies could be helpful for synthesis and testing as prospective future anti-cancer treatments.     

Optical limiting behavior of Sudan III dye doped polymer

The optical limiting performance of Sudan III dye doped into ethylene propylene diene polymethylene polymer (EPDM) is investigated using 532 nm, 10 ns pulses from a frequency-doubled Nd-YAG laser. The optical limiting behavior is investigated by transmission measurement through the sample at different concentrations. Our results show that the optical limiting efficiency is concentration dependent.     

Palladium(0)-catalyzed amination of allylic natural terpenic functionalized olefins

The palladium(0) catalyzed amination of allylic acetates and carbonates derivatives from terpenic olefins was carried out under mild conditions. The reaction offers a very good method for the preparation of allylic amines and thus to provide a useful entry to new functionalized terpenic olefin products. The mechanism involving a formation of p-allyl-palladium intermediate complex is in good agreement with the results obtained with the optically active substrates, as well as via an analysis of the observed regio-and stereoselectivity.      

Green synthesis and characterization of silver nanoparticles using Juniperus communis leaf extract: Catalytic activity in real-outdoor conditions and electrochemical properties

The present study investigates the green synthesis of stable silver nanoparticles using Juniperus communis leaf aqueous extract at room temperature. Synthesized silver nanoparticles (AgNPs) were characterized with different techniques such as UV–vis spectroscopy, Fourier transforms infrared (FT-IR) spectroscopy, X-ray diffraction (XRD), Scanning electron microscopy (SEM-EDAX) and electrochemical method. Photocatalytic and anti-bacterial activities of synthesized AgNPs are evaluated based on the obtained result showed an efficient inhibition growth for gram negative P. Aeruginosa, E. Coli, and gram positive bacteria S.aureus. The AgNPs exhibited an excellent photocatalytic activity toward the degradation of methylene blue both indoor and outdoor, under sunlight, an efficiency of 95% was achieved. As an easy and environmentally friendly process, AgNPs based on Juniperus communis leaf extract could be applied for the degradation of pollutants and wastewater treatment.