Copper nanoparticles incorporated on a mesoporous carbon nitride,an excellent catalyst in the Huisgen 1,3‐dipolar cycloaddition and N‐arylation of N‐heterocycles

Cu nanoparticles with average particles size around 10 nm were incorporated on the surface of a mesoporous carbon nitride support. The XRD and N₂ adsorption isotherms show that it maintains a hexagonal mesoporous structure with a high surface area (600.03 m² g^?1). The embedded Cu nanoparticles exhibit extremely high catalytic performance in two different kinds of organic reactions. The Huisgen 1,3‐dipolar cycloaddition and N‐arylation of N‐heterocycles were all accomplished.     

In Vitro Selection of Chromium‐Dependent DNAzymes for Sensing Chromium(III) and Chromium(VI)

Chromium is a very important analyte for environmental monitoring, and developing biosensors for chromium is a long‐standing analytical challenge. In this work, in vitro selection of RNA‐cleaving DNAzymes was carried out in the presence of Cr³⁺. The most active DNAzyme turned out to be the previously reported lanthanide‐dependent Ce13d DNAzyme. Although the Ce13d activity was about 150‐fold lower with Cr³⁺ than that with lanthanides, the activity of lanthanides and other competing metals was masked by using a phosphate buffer; this left Cr³⁺ as the only metal that could activate Ce13d. With 100 μm Cr³⁺, the cleavage rate is 1.6 h^?1 at pH 6. By using a molecular beacon design, Cr³⁺ was measured with a detection limit of 70 nm , which was significantly lower than the United States Environmental Protection Agency (EPA) limit (11 μm ). Cr⁴⁺ was measured after reduction by NaBH₄ to Cr³⁺, and it could be sensed with a similar detection limit of 140 nm Cr⁴⁺; this value was lower than the EPA limit of 300 nm . This sensor was tested for chromium speciation analysis in a real sample, and the results supported its application for environmental monitoring. At the same time, it has enhanced our understanding of the interactions between chromium and DNA.     

Mathematical modelling of the patent ductus arteriosus (PDA)

The heart is one of the most important and vital body organs, which is responsible for pumping blood to different body tissues. Abnormalities in each part of heart can lead to lack of proper blood circulation. The arterial duct is one of the most important parts of embryonic cycles which may provide the possibility of a relationship between the aorta and the pulmonary artery. The failure of this duct to close after birth causes the abnormality called patent ductus arteriosus (PDA). In this article, we propose a novel model for accurate simulation of PDA abnormality in the human heart. The model is obtained by exploiting the mathematical relation between hemodynamic parameters of heart, including pressure, blood, volume and flow. The proposed model is verified using clinical data.     

Adsorption properties of OCN radical on (6,0), (8,0), and (10,0) zigzag single-walled carbon nanotubes: a density functional study

Abstract  

The behavior of the OCN radical adsorbed on the external surface of H-capped (6,0), (8,0), and (10,0) zigzag single-walled carbon nanotubes was studied by using density functional calculations. Geometry optimizations were carried out at the B3LYP/6-31G* level of theory using the Gaussian 98 suite of programs. We present the nature of the OCN radical–surface interaction in selected sites of the nanotubes. Binding energies corresponding to adsorption of the OCN radical are calculated to be in the range 280–315 kJ mol⁻¹. More efficient binding energies cannot be achieved by increasing the nanotube diameter. We also provide the effects of OCN radical adsorption on the electronic properties of the nanotubes.     

Am(m)ines Make the Difference: Organoruthenium Am(m)ine Complexes and Their Chemistry in Anticancer Drug Development

With the aim of systematically studying fundamental structure–activity relationships as a basis for the development of Ru^II arene complexes (arene=p‐cymene or biphenyl) bearing mono‐, bi‐, or tridentate am(m)ine ligands as anticancer agents, a series of ammine, ethylenediamine, and diethylenetriamine complexes were prepared by different synthetic routes. Especially the synthesis of mono‐, di‐, and triammine complexes was found to be highly dependent on the reaction conditions, such as stoichiometry, temperature, and time. Hydrolysis and protein‐binding studies were performed to determine the reactivity of the compounds, and only those containing chlorido ligands undergo aquation or form protein adducts. These properties correlate well with in vitro tumor‐inhibiting potency of the compounds. The complexes were found to be active in anticancer assays when meeting the following criteria: stability in aqueous solution and low rates of hydrolysis and binding to proteins. Therefore, the complexes least reactive to proteins were found to be the most cytotoxic in cancer cells. In general, complexes with biphenyl as arene ligand inhibited the growth of tumor cells more effectively than the cymene analogues, consistent with the increase in lipophilicity. This study highlights the importance of finding a proper balance between reactivity and stability in the development of organometallic anticancer agents.     

The phenomenon of simplified scattering from rough surfaces to reflection in fractional space

In this paper, the scattering of incident plane waves from rough surfaces has been modeled in a fractional space. It is shown how wave scattering from a rough surface could correspond to a simple reflection problem in a fractional space. In an integer dimensional space, fluctuations of the surface result in wave scattering, while in the fractional space, these fluctuations are compensated by the geometry of space. In the fractional space, reflection is equivalent to scattering from the integer dimensional space. Comparing scattered wave functions from different self-affine rough surfaces in the framework of the Kirchhoff theory with the results from the fractional space, we see good agreement between them.     

Folding Assessment of Incorporation of Noncanonical Amino Acids Facilitates Expansion of Functional-Group Diversity for Enzyme Engineering

Protein design is limited by the diversity of functional groups provided by the canonical protein „building blocks“. Incorporating noncanonical amino acids (ncAAs) into enzymes enables a dramatic expansion of their catalytic features. For this, quick identification of fully translated and correctly folded variants is decisive. Herein, we report the engineering of the enantioselectivity of an esterase utilizing several ncAAs. Key for the identification of active and soluble protein variants was the use of the split-GFP method, which is crucial as it allows simple determination of the expression levels of enzyme variants with ncAA incorporations by fluorescence. Several identified variants led to improved enantioselectivity or even inverted enantiopreference in the kinetic resolution of ethyl 3-phenylbutyrate.     

High-performance transformation of protein structure representation from internal to Cartesian coordinates

We present a highly parallel algorithm to convert internal coordinates of a polymeric molecule into Cartesian coordinates. Traditionally, converting the structures of polymers (e.g., proteins) from internal to Cartesian coordinates has been performed serially, due to an inherent linear dependency along the polymer chain. We show this dependency can be removed using a tree-based concatenation of coordinate transforms between segments, and then parallelized efficiently on graphics processing units (GPUs). The conversion algorithm is applicable to protein engineering and fitting protein structures to experimental data, and we observe an order of magnitude speedup using parallel processing on a GPU compared to serial execution on a CPU.