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.     

An alternating direction method for general variational inequalities

In this paper, we present an alternating direction method for structured general variational inequalities. This method only needs functional values for given variables in the solution process and does not require the estimate of the co-coercive modulus. All the computing process are easily implemented and the global convergence is also presented under mild assumptions. Some preliminary computational results are given.     

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...     

Variations on a Theme of Hardy’s

Let θ > 1 and let ϕ : [0,1] → ℂ be such that the two-sided series converges for all x ∊ [0,1], (then necessarily φ(0) = φ(1) = 0).Suppose Define For different classes of functions φ we show that À notre ami, Jean-Louis Nicolas2000 Mathematics Subject Classification: Primary—11B83, 11B99     

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.