An approach to the synthesis and characterization of HMS/Pr-Rh-Zr as efficient catalyst for synthesis of tetrahydrobenzo[b]pyran and 1,4-dihydropyrano[2,3-c]pyrazole derivatives

Research on Chemical Intermediates - The aim of present investigation is the synthesis of mesoporous catalyst based on hexagonal mesoporous silica. HMS support has exceptional properties such as...     

Organoplatinum(II) complexes containing chelating or bridging bis(N-heterocyclic carbene) ligands: formation of a platinum(II) carbonate complex by aerial CO2 fixation

The preparation of two new bis(N-heterocyclic carbene) platinum(II) complexes, in which NHC rings are joined by a CH(2) linker group, is described. While, the chelate complex [PtMe(2)(bis-NHC1)], 1, was formed with large tert-butyl wingtips, the iso-propyl N-substituent analogue favors formation of the cluster complex [Pt(2)Me(4)(μ-SMe(2))(μ-bis-NHC2)](2)(μ-Ag(2)Br(2)), 2, in which two binuclear platinum(II) complexes are linked together by an Ag(2)Br(2) unit. The chelating platinum complex 1 undergoes aerial CO(2) fixation and forms platinum(II) carbonate complex [Pt(CO(3))(bis-NHC1)], 3.     

The study of thiazole adsorption upon BC2N nanotube: DFT/TD-DFT investigation

Structural Chemistry - Herein, we evaluated the adsorption of thiazole over the surface of BC2N nanotube using PBE and M06-2X functionals and 6-311G** standard basis set. We considered one and two...     

Improved antibacterial properties of an Mg‐Zn‐Ca alloy coated with chitosan nanofibers incorporating silver sulfadiazine multiwall carbon nanotubes for bone implants

Bacteria‐caused infection remains an issue in the treatment of bone defects by means of Mg‐Zn‐Ca alloy implants. This study aimed to improve the antibacterial properties of an Mg‐Zn‐Ca alloy by coating with chitosan‐based nanofibers with incorporated silver sulfadiazine (AgSD) and multiwall carbon nanotubes (MWCNTs). AgSD and MWCNTs were prepared at a weight ratio of 1:1 and then added to chitosan at varying concentrations (ie, 0, 0.25, 0.5, and 1.5 wt.%) to form composites. The obtained composites were ejected in nanofiber form using an electrospinning technique and coated on the surface of an Mg‐Zn‐Ca alloy to improve its antibacterial properties. A microstructural examination by scanning electron microscopy (SEM) revealed the diameter of chitosan nanofiber ejected increased with the concentration of AgSD‐MWCNTs. The incorporation of AgSD‐MWCNTs into the chitosan nanofibers was confirmed by Fourier transform infrared spectroscopy (FTIR). Examination of the antibacterial activity shows that chitosan nanofibers with AgSD‐MWCNTs can significantly inhibit the growth and infiltration of Escherichia coli and Staphylococcus aureus. Biocompatibility assay and cell morphology observations demonstrate that AgSD‐MWCNTs incorporated into nanofibers are cytocompatible. Taken together, the results of this study demonstrate the potential application of electrospun chitosan with AgSD‐MWCNTs as an antibacterial coating on Mg‐Zn‐Ca alloy implants for bone treatment.     

NMR shielding and a thermodynamic study of the effect of environmental exposure to petrochemical solvent on DPPC,an important component of lung surfactant

The chemical and petrochemical industries are the major air polluters. Millions of workers are exposed to toxic chemicals on the job, and it is becoming more toxic, causing much damage to respiratory system, today. One of the main components of lung alveoli is a surfactant. DPPC (Dipalmitolphosphatidylcholine) is the predominant lipid component in the lung surfactant, which is responsible for lowering surface tension in alveoli. In this article, we used an approximate model and ab initio computations to describe interactions between DPPC and some chemical solvents, such as benzene, toluene, heptane, acetone, chloroform, ether, and ethanol, which cause lung injuries and lead to respiratory distress such as ARDS. The effect of these solvents on the conformation and disordering of the DPPC head group was investigated by calculations at the Hatree-Fock level using the 6–31G basis set with the Onsager continuum solvation, GAIO, and frequency models. The simulation model was confirmed by accurate NMR measurements as concerns conformational energy. Water can be the most suitable solvent for DPPC. Furthermore, this study shows that ethanol has the most destructive effect on the conformation and lipid disorder of the DPPC head group of the lung surfactant in our model. Our finding will be useful for detecting the dysfunction of DPPC in the lung surfactant caused by acute or chronic exposures to air toxics from petrochemical organic solvent emission source and chronic alcohol consumption, which may lead to ARDS. The article is published in the original.     

Design and synthesis of 2,4-dioxochroman-pyridinium-phenylacetamide derivatives as new anti-Alzheimer agents: in vitro and in silico studies

2,4-Dioxochroman-pyridinium-phenylacetamide derivatives 7a–n were synthesized and evaluated for their in vitro cholinesterase (ChE) inhibitory activities against acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE). Obtained results demonstrated that, among the synthesized compounds, two compounds, 7j and 7k , were more potent than the standard drug donepezil against BuChE and did not show cytotoxicity and carcinogenicity. Furthermore, through molecular modeling and molecular dynamic studies. we showed that these compounds can be located deep in the gorge cavity of BuChE and that they interacted with catalytic residues, acyl, and cholin-binding pockets of this enzyme. Support information