Determination of fingerprints contents of different extracts and parts of six endemic Salvia taxa by GC–MS: Source species for valuable compounds with drug or drug potential

Public use of Salvia species and their importance in the scientific world is continually increasing. It is known that this use and the importance of Salvia species are mostly due to the terpenoid compounds that they contain. In this context, the terpenoid–steroid–flavonoid contents of extracts of six endemic Salvia (S. kurdica, S. pseudeuphratica, S. rosifolia, S. siirtica, S. cerino-pruinosa var. cerino-pruinosa and S. cerino-pruinosa var. elazigensis) species prepared with different solvents were determined by gas chromatography–mass spectrometry. Within the framework of the ingredient analysis, content analysis of the ethanol extracts of the root, branch, leaf and flower parts of the species collected in the same period between 2015 and 2017 years was performed. In general, extracts prepared with chloroform and ethanol were found to contain a wide variety of compounds while petroleum ether extracts were found to contain much less varied compounds. In addition, in general, root extracts are richer in terpenoid compounds than aerial part extracts. Some species can be used as source species in terms of ferruginol, cryptanol, 6,7-dehydroroyleanone, lup-(20)29-ene-2α-hydroxy-3β-acetate, salvigenin and β-sitosterol contents (52,114.28, 75,979.08, 101,247.41, 40,071.29, 33,952.13 and 34,010.90 μg analyte/g extract, respectively).     

Modelling with the Novel INAR(1)-PTE Process

Methodology and Computing in Applied Probability - In this paper, the first-order non-negative integer-valued autoregressive process with Poisson-transmuted exponential innovations is introduced....     

Fixed point and common fixed point theorems on ordered cone metric spaces

In the present work, some fixed point and common fixed point theorems for self-maps on ordered cone metric spaces, where the cone is not necessarily normal, are proved.     

Spectroscopic characterization of Cu(II) complex of l-phenylalanine and d,l-tryptophan

In this work, the reactions involving l-phenylalanine and d,l-tryptophan in the presence of Cu(II) ion were studied. Optimum conditions for the reactions were established as pH 7 and λ = 641 nm. When the reaction was kinetic, it was observed that the following rate formula was found as dA/Aⁿ = k dt and k = 3.2 × 10^?4 s^?1, according to absorbance measurements. Using a perpetual change curve, the ratio of [Cu]/[Cu] + l-phenylalanine + [d,l-tryptophan] was found 1:1:1. According to this result, one molecule of l-phenylalanine and one molecule of d,l-tryptophan react with one molecule Cu(II) ion.     

Systematic QM/MM investigation of factors that affect the cytochrome P450-catalyzed hydrogen abstraction of camphor

The hydrogen abstraction reaction of camphor in cytochrome P450(cam) has been investigated in the native enzyme environment by combined quantum mechanical/molecular mechanical (QM/MM) calculations and in the gas phase by density functional calculations. This work has been motivated by contradictory published QM/MM results. In an attempt to pinpoint the origin of these discrepancies, we have systematically studied the factors that may affect the computed barriers, including the QM/MM setup, the optimization procedures, and the choice of QM region, basis set, and protonation states. It is found that the ChemShell and QSite programs used in the published QM/MM calculations yield similar results at given geometries, and that the discrepancies mainly arise from two technical issues (optimization protocols and initial system preparation) that need to be well controlled in QM/MM work. In the course of these systematic investigations, new mechanistic insights have been gained. The crystallographic water 903 placed near the oxo atom of Compound I lowers the hydrogen abstraction barrier by ca. 4 kcal/mol, and thus acts as a catalyst for this reaction. Spin density may appear at the A-propionate side chain of the heme if the carboxylate group is not properly screened, which might be expected to happen during protein dynamics, but not in static equilibrium situations. There is no clear correlation between the computed A-propionate spin density and the hydrogen abstraction barrier, and hence, no support for a previously proposed side-chain mediated transition state stabilization mechanism. Standard QM/MM optimizations yield an A-propionate environment close to the X-ray structure only for protonated Asp297, and not for deprotonated Asp297, but the computed barriers are similar in both cases. An X-ray like A-propionate environment can also be obtained when deprotonated Asp297 is included in the QM region and His355 is singly protonated, but this Compound II-type species with a closed-shell porphyrin ring has a higher hydrogen abstraction barrier and should thus not be mechanistically relevant.     

QM/MM study of dehydro and dihydro β-ionone retinal analogues in squid and bovine rhodopsins: implications for vision in salamander rhodopsin

Visual pigment rhodopsin provides a decisive crossing point for interaction between organisms and environment. Naturally occurring visual pigments contain only PSB11 and 3,4-dehydro-PSB11 as chromophores. Therefore, the ability of visual opsin to discriminate between the retinal geometries is investigated by means of QM/MM incorporation of PSB11, 6-s-cis and 6-s-trans forms of 3,4-dehydro-PSB11, and 3,4-dehydro-5,6-dihydro-PSB11 and 5,6-dihydro-PSB11 analogues into squid and bovine rhodopsin environments. The analogue-protein interaction reveals the binding site of squid rhodopsin to be malleable and ductile, while that of bovine rhodopsin is rigid and stiff. On the basis of these studies, a tentative model of the salamander rhodopsin binding site is also proposed.     

The odd log-logistic Topp–Leone G family of distributions: heteroscedastic regression models and applications

We introduce a new class of distributions and provide a comprehensive treatment of its mathematical properties. The maximum likelihood method is discussed to estimate the parameters of the new model by means of Monte-Carlo simulation study. The heteroscedastic regression models with long-term survival are introduced to model data sets with the non homogeneity of the error variances in the presence of cured individuals. The potentiality of the proposed models is illustrated by means of four real data sets.     

Lichens and mosses for correlation between trace elements and 210Po in the areas near coal-fired power plant at Yatağan, Turkey

The lichensRhizoplaca melanophthalma, Cladonia convoluta, Cladonia pyxidata and the mossesGrimmia pulvinata, Hypnum cupressiforme were analyzed for Pb, Cr, Cd, Co, Ni, Mn, Cu, Zn and Fe using atomic absorption spectrophotometry over a wide area around a coal-fired power plant located in Yataan. The results were compared with the ²¹⁰Po concentrations previously measured in the same samples. Correlations between ²¹⁰Po and trace elements for different moss and lichen species of the same localization and for different localizations for the same species were also studied. In general trace element concentrations do not show significant differences from site to site for all species except Mn in Hypnum cupressiforme and ²¹⁰Po in Grimmia pulvinata. To discuss the ²¹⁰Pb level and sources in indicator plants analyzed, also radium contents of surface soil at each sampling station was measured and compared with the average values for similar soil types in the literature.     

Solute-Solvent Interaction Effects on Protonation Equilibrium of Substituted N-Benzylidene-2-hydroxyanilines in Aqueous Ethanol: The Application of Factor Analysis to Solvatochromic Parameters and Protonation Equilibria

In this study, the stoichiometric protonation constants, logK_OH and logK_NH, of sixteen substituted N-benzylidene-2-hydroxyanilines have been determined potentiometrically in ethanol-water mixtures of varying composition (10–80% ethanol by volume) at 25.0±0.1°C. The values of the constants, logK, were submitted to factor analysis in order to obtain the number of factors which affect the variation of the whole data sets of protonation constants and, afterwards, to target factor analysis to identify these factors. The influence of solvatochromic parameters in the interactions between Schiff bases derivatives and the solvent studied was identified and quantified. Kamlet and Taft general equations allow calculation of the logK values of Schiff bases studied in any ethanol-water mixtures up to 80% (v/v) and thus provide the knowledge of the acid-base behaviour in these solvent media. Further, the quasi-lattice quasi-chemical (QLQC) theory of preferential solvation has been applied to quantify the preferential solvation by water of electrolytes in ethanol-water mixtures.