A new synthetic route to original sulfonamide derivatives in 2-trichloromethylquinazoline series: a structure-activity relationship study of antiplasmodial activity

We report herein a simple and efficient two-step synthetic approach to new 2-trichloromethylquinazolines possessing a variously substituted sulfonamide group at position 4 used to prepare new quinazolines with antiparasitic properties. Thus, an original series of 20 derivatives was synthesized, which proved to be less-toxic than previously synthesized hits on the human HepG2 cell line, but did not display significant antiplasmodial activity. A brief Structure-Activity Relationship (SAR) evaluation shows that a more restricted conformational freedom is probably necessary for providing antiplasmodial activity.     

Application of SIMS in Re-Technology Studies: Characterization of Trace-Element Distributions and Quantitative of Carbon-Determination

 The content and the three dimensional distribution of impurities play an important role in the production process of high purity rhenium powder (99.99% purity grade) and for its further use as alloying and coating agent in high temperature applications. In this paper the characterization of raw Re granulate, Re powder, cleaned by heat treatment, Re coatings, produced by most common preparation methods (PVD and VPS) and PM Re by means of SIMS is presented. The analysis of the three dimensional distribution of trace elements is performed by 3D SIMS. The quantification of carbon, which was not possible with other analytical techniques as a result of the high volatility of Re₂O₇ until now, has been carried out by SIMS depth profile analysis. It is discussed if internal standards, produced by introduction of defined amounts of carbon soot to the Re powder lead to useful results.     

Comparative study of the nature of chemical bonding of corrugated graphene on Ru(0001) and Rh(111) by electronic structure calculations

Recently, atomic resolved scanning tunneling microscopy investigations revealed that, depending on the substrate (Ni(111), Ru(0001), Ir(111), Pt(111), Rh(111)), graphene overlayer might present regular corrugation patterns, with periodically repeated units of a few nanometers. Variations of the interactions at the interface and the modulation of the local electronic properties are associated with the exact atomic arrangement of the carbon pairs with respect to the metal atoms of the substrate. Better understanding of the atomic structure and of the chemical bonding between graphene and the underlying transition metal is motivated by the fundamental scientific relevance of such systems, but it is also crucial in the perspective of possible applications. With the present work, we propose model systems for the two interfaces showing the most pronounced corrugation patterns, i.e. graphene/Ru(0001) and graphene/Rh(111). Our goal is to understand the nature of the interactions by means of electronic structure calculations based on Density Functional Theory. Our simulations qualitatively reproduce very well experimental results such as the STM topographies and the electrostatic potential maps, and quantitatively provide the closest agreement that has been published so far. The detailed analysis of the electronic structure at the interface highlights similarities and differences by changing the supporting transition metal. Our results point to a fundamental role of the hybridization between the π orbitals of graphene with the d band of the metal in determining the specific corrugation of the adsorbed monolayer. It is shown that differences in the response of the graphene electronic structure to the interaction with the metal can hinder the hybridization and lead to substantially different structures.     

On Thermodynamic Consistency of Turbulent Closures

The problem of the implementation of the second law of thermodynamics for the determination of the thermodynamic consistency of solutions determined by turbulent closures is considered for incompressible fluids. The possibility of the application of the methods of thermodynamics to constraining constitutive laws describing turbulent flow features, but not material behaviour, is discussed. It is shown that the ordinary realizability conditions requiring non-negative values of the averaged squared fluctuations are necessary and sufficient conditions determining the thermodynamic consistency of a process governed by a closure model. Because turbulent closures are not universal, using the second law of thermodynamics to constrain them can impose unnecessary restrictions on the models, when the turbulent entropy is considered as a constitutive quantity. The notion and validity of different forms of the turbulent entropy is discussed. It is found that the form of the turbulent entropy originating from the analogy between the turbulent kinetic energy and absolute temperature contradicts the principle of irreversibility. In a particular case of small temperature fluctuations, the second law yields correct constraints, if the turbulent entropy is assumed not to be a constitutive quantity, but a variable governed by an evolution equation of special form generated by the balance equation for internal energy. Received 14 October 2000 and accepted 30 May 2001     

Radioactive contamination distribution in the bottom sediments and water of the Mishelyak River

Joint Russian-American field studies have been conducted within theframework of a Memorandum of Cooperation between the Ministry of Atomic Energyfor the Russian Federation and the U.S. Department of Energy and managed bythe Joint Coordinating Committee on Environmental Restoration and Waste Management(JCCEM). We conducted the field studies discussed in this report in 1996 nearthe Mayak Production Association in the South Urals, Russia. The primary purposeof the research was to apply new methods to study the distribution of a contaminantplume originating from Lake Karachai, an unlined radioactive waste repository,which is currently migrating into the Mishelyak River valley. This researchwas conducted within the frontal part of the contaminant water plume. Thestudies from this work include: surface water and soil moisture sampling within situ radiometric measurements. The data from the radiometric measurementsobtained in the field were then compared to laboratory measurements of fieldsamples. Due to the possible inflow of the radionuclides from the groundwaterto the Mishelyak River, this paper also describes the study of river bottomsediments and water contamination.     

A high-sensitivity ultra-high performance liquid chromatography/high-resolution time-of-flight mass spectrometry (UHPLC-HR-TOFMS) method for screening synthetic cannabinoids and other drugs of abuse in urine

The continuing emergence of designer drugs imposes high demands on the scope and sensitivity of toxicological drug screening procedures. An ultra-high performance liquid chromatography/high-resolution time-of-flight mass spectrometry (UHPLC-HR-TOFMS) method was developed for screening and simultaneous confirmation of both designer drugs and other drugs of abuse in urine samples in a single run. The method covered selected synthetic cannabinoids and cathinones, amphetamines, natural cannabinoids, opioids, cocaine and other important drugs of abuse, together with their main urinary metabolites. The database consisted of 277 compounds with molecular formula and exact monoisotopic mass; retention time was included for 192 compounds, and primary and secondary qualifier ion exact mass for 191 and 95 compounds, respectively. Following a solid-phase extraction, separation was performed by UHPLC and mass analysis by HR-TOFMS. MS, and broad-band collision-induced dissociation data were acquired at m/z range 50–700. Compound identification was based on a reverse database search with acceptance criteria for retention time, precursor ion mass accuracy, isotopic pattern and abundance of qualifier ions. Mass resolving power in spiked urine samples was on average FWHM 23,500 and mass accuracy 0.3 mDa. The mean and median cut-off concentrations determined for 75 compounds were 4.2 and 1 ng/mL, respectively. The range of cut-off concentrations for synthetic cannabinoids was 0.2–60 ng/mL and for cathinones 0.7–15 ng/mL. The method proved to combine high sensitivity and a wide scope in a manner not previously reported in drugs of abuse screening. The method’s feasibility was demonstrated with 50 authentic urine samples.