Multireference state-specific Mukherjee's coupled cluster method with noniterative triexcitations using uncoupled approximation

A new version of the multireference Mukherjee's coupled cluster method with perturbative triexcitations has been formulated, which is based on the uncoupled approximation applied to the triples equation. In contrast to the method developed by Evangelista et al. [J. Chem. Phys. 132, 074107 (2010)], the proposed approach does not require to solve the equation for T(3) amplitudes iteratively, yet yields results of essentially the same quality. The method, abbreviated as MR MkCCSD(Tu), has been implemented in the ACES II program package and its assessment has been performed on the BeH(2) model and on the tetramethyleneethane molecule.     

Separation of Lactoferrin from Human Saliva Using Monolithic Disc

In this study, we optimized method for the isolation and detection of lactoferrin from human saliva using 3 mm short monolithic disc. We optimized the conditions for separation as flow rate 4 mL min⁻¹ and ionic strength of effluent as 2 M·NaCl. We estimated limit of detection of whole method, which was hyphenated to the Bradford’s assay, down to 100 ng mL⁻¹. The purity of the isolated fractions was verified by sodium dodecyl sulphate-polyacrylamide gel electrophoresis and recovery of isolation was found to be 51 % using minimally processed sample of saliva. Further, we tested the optimized method on group of healthy volunteers (n = 7). We were able to distinguish between the healthy subjects and subject suffering from celiac disease, which reported at least 2.5× higher level of lactoferrin in comparison to healthy ones. The results were correlated with standard enzyme-linked immunosorbent assay (ELISA) kit with obtained correlation coefficient R ² = 0.8446. Analysis of lactoferrin in saliva by monolithic disc and subsequent offline photometric detection is faster and cheaper method compared to ELISA commercial kit. The total analysis of one sample takes <20 min.

     

Effect of selenium in organic and inorganic form on liver,kidney, brain and muscle of <Emphasis Type="Italic">Wistar</Emphasis> rats

Selenium is a micronutrient, localized in the active sites of enzymes such as glutathione peroxidase and thioredoxin reductase, and participating together with these enzymes in an antioxidant defence system of organisms against free radicals. Administration of selenium is necessary for maintaining oxidative homeostasis. The present experiment is aimed at investigation of selenium impact on basal metabolic processes and selected antioxidants in a Wistar rat model, fed selenium in organic and inorganic forms. Liver, kidney, brain and muscle were sampled during a month-long feeding with four different doses of selenium (0.075 mg or 1.5 mg of inorganic and/or organic selenium per kg of feed). We found a significant reduction in glutathione level in liver tissue regardless of the form of the administered selenium. On the other hand, selenium caused a decreased glutathione reductase level in the liver and metallothionein level in the liver, kidney and muscle.      

Evaluation of polyphenolic profile and nutritional value of non-traditional fruit species in the czech republic - a comparative study

Dry matter, organic acids, ascorbic acid, minerals (nitrogen, phosphorus, potassium, calcium, magnesium, sodium) and polyphenolic profile of a number of non-traditional fruit species and their genotypes, namely blue honeysuckle (Lonicera spp.), Saskatoon berry (Amelanchier alnifolia), black mulberry (Morus nigra), Tomentosa cherry (Prunus tomentosa Thunb.) and jostaberry (Ribes nigrum x Grossularia uva-crispa) were investigated. The results showed that Lonicera genotypes displayed high levels of ascorbic acid and they were rich in minerals, with the cultivar 'Amfora' achieving the leading position in nitrogen, phosphorus and potassium content among all lesser known fruit species. Amelanchier cultivars represented a valuable source of ascorbic acid and calcium, 'Ti?ňovsky' and 'Smoky' together with Morus nigra 'Jugoslavska' accumulated the highest level of examined polyphenolic compounds. Regular consumption of studied less common fruit species can bring health benefits so they can represent a high potential value for fruit growers and in addition they can be utilised as functional foods.     

Synthesis and in vitro evaluation of N-(Bromobut-3-en-2-yl)-7-methoxy-1,2,3,4-tetrahydroacridin-9-amine as a cholinesterase inhibitor with regard to Alzheimer's disease treatment

A new tacrine based cholinesterase inhibitor, N-(bromobut-3-en-2-yl)-7-methoxy-1,2,3,4-tetrahydroacridin-9-amine (1), was designed and synthesized to interact with specific regions of human acetylcholinesterase and human butyrylcholinesterase. Its inhibitory ability towards cholinesterases was determined and compared to tacrine (THA) and 9-amino-7-methoxy-1,2,3,4-tetrahydroacridine (7-MEOTA). The assessment of IC50 values revealed 1 as a weak inhibitor of both tested enzymes.     

Electron transfer through α-peptides attached to vertically aligned carbon nanotube arrays: a mechanistic transition

The mechanism of electron transfer in α-aminoisobutyric (Aib) homoligomers is defined by the extent of secondary structure, rather than just chain length. Helical structures (Aib units ≥3) undergo an electron hopping mechanism, while shorter disordered sequences (Aib units <3) undergo an electron superexchange mechanism.     

Preparation of quinolinium salts differing in the length of the alkyl side chain

Quaternary quinolinium salts differing in alkyl chain length are members of a widespread group of cationic surfactants. These compounds have numerous applications in various branches of industry and research. In this work, the preparation of quinoline-derived cationic surface active agents differing in the length of the side alkyl chains (from C? to C??) is described. An HPLC method was successfully developed for distinction of all members of the series of prepared long-chain quinolinium derivatives. In conclusion, some possibilities of intended tests or usage have been summarized. In vitro testing using a microdilution broth method showed good activity of a substance with a C12 chain length against Gram-positive cocci and Candida species.     

Multireference Brillouin-Wigner coupled clusters method with noniterative perturbative connected triples

We developed and implemented the state-specific Brillouin-Wigner coupled cluster method with singles, doubles, and noniterative perturbative triples, called MR BWCCSD(T), for a general number of closed- and open-shell reference configurations. To assess the accuracy of the method, we performed calculations of the three lowest electronic states of the oxygen molecule and of the automerization barrier of cyclobutadiene. For the oxygen molecule, the results were in a good agreement in comparison with those of the iterative MR BWCCSDTalpha method. For cyclobutadiene, the effect of connected triples was found to be minor, which is in agreement with the previous study by and Balková and Bartlett [J. Chem. Phys. 101, 8972 (1994)].     

γ-Fe2O3 Nanoparticles Covered with Glutathione-Modified Quantum Dots as a Fluorescent Nanotransporter

The present paper describes the synthesis, characterization, and utilization of multi-functional magnetic conjugates that integrate optical and magnetic properties in a single structure for use in many biomedical applications. Spontaneous interaction with eukaryotic cell membrane (HEK-239 cell culture) was determined using fluorescence microscopy, and fluorescence analyses. Both, differences in excitation, and emission wavelength were observed, caused by glutathione intake by cells, resulting in disintegration of core–shell structure of quantum dots, as well as adhesion of conjugate onto cell surface. When compared with quantum dots fluorescent properties, HEK-239 cells with incorporated nanoconjugate exhibited two excitation maxima (λ _ex = 430 and 390 nm). Simultaneously, application of ideal λ _ex for quantum dots (λ _ex = 430 nm), resulted in two emission maxima (λ = 740 and 750 nm). This nanoconjugate fulfills the requirements of term theranostics, because it can be further functionalized with biomolecules as DNA, proteins, peptides or antibodies, and thus serves as a tool for therapy in combination with simultaneous treatment.