Crystallographic report: Bis{µ‐[O‐cyclopentyl(4‐methoxyphenyl)dithiophosphonato]1κ:S,2κ:S‐[O‐cyclopentyl(4‐methoxyphenyl)dithiophosphonato]‐1κ2S,S′}dicadmium(II)

The centrosymmetric title compound, [Cd₂{CH₃OC₆H₄P(OC₅H₉)S₂}₄], features an eight‐membered [? Cd? S? P? S? ]₂ ring owing to the presence of bridging dithiolate ligands. Tetrahedral coordination geometries for cadmium are completed by chelating ligands. Copyright © 2004 John Wiley & Sons, Ltd.     

Papain Loaded Poly(ε-Caprolactone) Nanoparticles<Emphasis Type="Italic">: In-silico and</Emphasis><Emphasis Type="Italic">In-Vitro</Emphasis> Studies

Papain is a protease enzyme with therapeutic properties that are very valuable for medical applications. Poly(ε-caprolactone) (PCL) is an ideal polymeric carrier for controlled drug delivery systems due to its low biodegradability and its high biocompatibility. In this study, the three-dimensional structure and action mechanism of papain were investigated by in vitro and in silico experiments using molecular dynamics (MD) and molecular docking methods to elucidate biological functions. The results showed that the size of papain-loaded PCL nanoparticles (NPs) and the polydispersity index (PDI) of the NPs were 242.9 nm and 0.074, respectively. The encapsulation efficiency and loading efficiency were 80.4 and 27.2%, respectively. Human embryonic kidney cells (HEK-293) were used for determining the cytotoxicity of papain-loaded PCL and PCL nanoparticles. The in vitro cell culture showed that nanoparticles are not toxic at low concentrations, while toxicity slightly increases at high concentrations. In silico studies, which were carried out with MD simulations and ADME analysis showed that the strong hydrogen bonds between the ligand and the papain provide stability and indicate the regions in which the interactions occur.     

Synthesis and Antimicrobial Activities of Some 1-[(N,N-Disubstitutedthiocarbamoylthio)acetyl]-3,5-diaryl-2-pyrazolines

The increasing clinical importance of drug-resistant fungal and bacterial pathogens has lent additional urgency to microbiological research and new antimicrobial compound development. For this purpose, new pyrazoline derivatives were synthesized and evaluated for antimicrobial activity.

Some 1-[(N, N-disubstitutedthiocarbamoylthio)acetyl]-3,5-diaryl-2-pyrazolines derivatives were synthesized by reacting 1-(chloroacetyl)-3,5-diaryl-2-pyrazolines with appropriate potassium salts of secondary amine dithiocarbamic acids. The chemical structures of the compounds were elucidated by IR, ¹ H-NMR, and FAB⁺-MS spectral data. Their antimicrobial activities against Staphylococcus aureus (B-767), Escherichia coli (B-3704), Pseudomonas aeruginosa (ATCC 27853), Proteus vulgaris (NRLL B-123), and Candida albicans (NRRL-27077) were investigated. The results showed that some of the compounds have notable activity against S. aureus and C. albicans.     

Identification of radiation‐induced radical structure in azocalix[4]arene: an EPR study

A macrocyclic azocalix[4]arene (1) based ester derivative was synthesized. The single crystals of azocalix[4]arene were produced by slow evaporation of concentrated ethyl acetate solutions. These single crystals were exposed to ⁶⁰Co gamma rays with a dose rate of 0.980 kGy h^‐1 for 48 and 72 h to produce a stable free radical. Electron paramagnetic resonance (EPR) measurements were performed in three mutually perpendicular planes of the single crystal in the magnetic field, in addition, temperature dependence of the EPR signal was studied between 120 K and 450 K. The spectra were found to be temperature and angular dependent. Analysis based on the spectra recorded showed that a free radical was formed by fission of a C–H bond. This radical is described as ^?C_aHC_bH₃ The averages of the principal values of the hyperfine parameters and g‐factor are: g = 2.0034, A_Ha = 1.28 mT, A_H1=H2 = 1.00 mT, and A_H3 = 0.49 mT. Copyright © 2013 John Wiley & Sons, Ltd.     

Development of a macro-scale model from a meso-scale model for cell culture population dynamics

In this paper, we present a novel macro-scale analytical model that allows the prediction of how the population size will change in a cell culture starting from an arbitrary initial value. General biological knowledge and some empirical observations are used to design an agent-based discrete-time model at the meso-scale, which then serves as a simulation environment and provides the necessary insights for the development of the continuous-time, differential equation-based, compact macro-scale model. This model can be parameter-tuned and employed for predicting how the population size changes. The paper gives a procedure for the estimation of parameter values of the macro-scale model via some simple tests to be conducted on the cell culture at hand. The performance of the macro-scale model is validated via simulation results that show how well the macro-scale model captures the population dynamics as obtained from the meso-scale model, while the biological plausibility of the meso-scale model is taken for granted.     

Synthesis and characterization of Ni(II), Zn(II), and Cd(II) complexes with dithiophosphonate derivatives

Ammonium salts of p-methoxyphenyldithiophosphonic acid O-alkyl esters (H₃CO-C₆H₄-(RO)P(S)S⁻NH ₄ ⁺ ; R = C₂H₅,-CH₂CH₂CH₂CH₂-, and cyclopentyl) and their complexes with Ni²⁺, Cd²⁺, and Zn²⁺ were prepared. 2,4-Bis(4-methoxyphenyl)-1,3,2,4-dithiadiphosphetane-2,4-disulfide, the so-called Lawesson reagent, was treated with the corresponding alcohol to give the O-alkyl ester of the acid. Dry NH₃ was then purged through the solution of this ester to form the ammonium salt of the O-alkyl dithiophosphonic acids. Nickel complexes of these ligands were formed in acetic acid, while zinc and cadmium complexes were formed in water and an ethanol medium, respectively. The geometry of the coordinated atoms was square planar with Ni²⁺ and tetrahedral with Zn²⁺ and Cd²⁺. Using an alkanediol, two dithiophosphonic acids were bridged, thus forming a ligand with four S atoms for coordination. The zinc and cadmium complexes of these tetradentate ligands were also synthesized. The text was submitted by the authors in English.     

Synthesis,characterization, antioxidant properties and DFT calculation of some new pyrimidine derivatives

Abstract

In this study, 5-benzoyl-4-(4-(methylthio)phenyl)-6-phenyl-1,2,3,4-tetrahydro-2-thioxo (1), oxo (2) and imino (3) pyrimidine derivatives were prepared via Multicomponent Cyclocondensation Reactions (MCRs). The compounds thiazolo[3,2-a]pyrimidin-3(5H)-one (4) and thiazin-4(6H)-one (5) were obtained via the reaction of compound 1 with bromoacetic acid and 3-bromopropionic acid, respectively. Structures were determined by using FT-IR, ¹H/¹³C NMR and elemental analyses. Also the compounds 4 and 5 were analyzed by X-ray single crystal analysis. All compounds were investigated as corrosion inhibitors using density functional theory (DFT) at the level of B3LYP/6-31G (d, p). According to the calculations, the compound 3 appears to be a good inhibitor for corrosion. On the other hand, total antioxidant properties were measured in vitro by DPPH^?, ABTS^?+ test, hemolysis of phenylhydrazine erythrocytes and metal chelating effect. The results were compared with standard antioxidants such as trolox and α-tocopherol. These data revealed that compounds 1, 2 and 5 are more active with respect to 3 and 4 in scavenging the radicals.     

Creative and algorithmic mathematical reasoning: effects of transfer-appropriate processing and effortful struggle

Two separate studies, Jonsson et al. (J. Math Behav. 2014;36: 20–32) and Karlsson Wirebring et al. (Trends Neurosci Educ. 2015;4(1–2):6–14), showed that learning mathematics using creative mathematical reasoning and constructing their own solution methods can be more efficient than if students use algorithmic reasoning and are given the solution procedures. It was argued that effortful struggle was the key that explained this difference. It was also argued that the results could not be explained by the effects of transfer-appropriate processing, although this was not empirically investigated. This study evaluated the hypotheses of transfer-appropriate processing and effortful struggle in relation to the specific characteristics associated with algorithmic reasoning task and creative mathematical reasoning task. In a between-subjects design, upper-secondary students were matched according to their working memory capacity.

The main finding was that the superior performance associated with practicing creative mathematical reasoning was mainly supported by effortful struggle, however, there was also an effect of transfer-appropriate processing. It is argued that students need to struggle with important mathematics that in turn facilitates the construction of knowledge. It is further argued that the way we construct mathematical tasks have consequences for how much effort students allocate to their task-solving attempt.     

Referenced Dual Pressure‐ and Temperature‐Sensitive Paint for Digital Color Camera Read Out

The first fluorescent material for the referenced simultaneous RGB (red green blue) imaging of barometric pressure (oxygen partial pressure) and temperature is presented. This sensitive coating consists of two platinum(II) complexes as indicators and a reference dye, each of which is incorporated in appropriate polymer nanoparticles. These particles are dispersed in a polyurethane hydrogel and spread onto a solid support. The emission of the (oxygen) pressure indicator, PtTFPP, matches the red channel of a RGB color camera, whilst the emission of the temperature indicator [Pt^II(Br‐thq)(acac)] matches the green channel. The reference dye, 9,10‐diphenylanthracene, emits in the blue channel. In contrast to other dual‐sensitive materials, this new coating allows for the simultaneous imaging of both indicator signals, as well as the reference signal, in one RGB color picture without having to separate the signals with additional optical filters. All of these dyes are excitable with a 405 nm light‐emitting diode (LED). With this new composite material, barometric pressure can be determined with a resolution of 22 mbar; the temperature can be determined with a resolution of 4.3 °C.