ANALYSIS OF THE ABORTIONS IN BULGARIA FOR 2014

Every year, in Bulgaria nearly half of the pregnancies end up with an abortion. It is well known that every abortion hides a risk for every woman that had this kind of medical intervention. Also lowers the ability of having another pregnancy, having a healthy carrying and giving a natural childbirth. On other side, abortions are associated with being a significant factor which regulates the demografic features of the population. There is a tendency that most of the Bulgarian women use the abortion like alternative method for contraception. This is due to the fact that since 1956 there isn`t a law that prohibit the performing of abortion by choice of the pregnant woman. For the period from 1967 to 1998, many statistics show that the number of the abortions is significantly higher than the number of the actual childbirths. However, through out the next few years there is a stable tendency of dropping the number of abortions. Overall, in 2014 there is a solid tendency for the decreasing numbers of the abortions in Bulgaria between the period of 2000-2013.Every year, in Bulgaria nearly half of the pregnancies end up with an abortion. It is well known that every abortion hides a risk for every woman that had this kind of medical intervention. Also lowers the ability of having another pregnancy, having a healthy carrying and giving a natural childbirth. On other side, abortions are associated with being a significant factor which regulates the demografic features of the population. There is a tendency that most of the Bulgarian women use the abortion like alternative method for contraception. This is due to the fact that since 1956 there isn`t a law that prohibit the performing of abortion by choice of the pregnant woman. For the period from 1967 to 1998, many statistics show that the number of the abortions is significantly higher than the number of the actual childbirths. However, through out the next few years there is a stable tendency of dropping the number of abortions. Overall, in 2014 there is a solid tendency for the decreasing numbers of the abortions in Bulgaria between the period of 2000-2013

Applying discriminant and cluster analysis to separate allergenic from non-allergenic proteins

As a result of increased healthcare requirements and the introduction of genetically modified foods, the problem of allergies is becoming a growing health problem. The concept of allergies has prompted the use of new methods such as genomics and proteomics to uncover the nature of allergies. In the present study, a selection of 1400 food proteins was analysed by PLS-DA (Partial Least Square-based Discriminant Analysis) after suitable transformation of structural parameters into uniform vectors. Then, the resulting strings of different length were converted into vectors with equal length by Auto and Cross-Covariance (ACC) analysis. Hierarchical and non-hierarchical (K-means) Cluster Analysis (CA) was also performed in order to reach a certain level of separation within a small training set of plant proteins (16 allergenic and 16 non-allergenic) using a new three-dimensional descriptor based on surface protein properties in combination with amino acid hydrophobicity scales. The novelty of the approach in protein differentiation into allergenic and non-allergenic classes is described in the article. The general goal of the present study was to show the effectiveness of a traditional chemometric method for classification (PLS-DA) and the options of Cluster Analysis (CA) to separate by multivariate statistical methods allergenic from non-allergenic proteins

Unveiling the Effect of Low pH on the SARS-CoV-2 Main Protease by Molecular Dynamics Simulations

(1) Background: Main Protease (Mpro) is an attractive therapeutic target that acts in the replication and transcription of the SARS-CoV-2 coronavirus. Mpro is rich in residues exposed to protonation/deprotonation changes which could affect its enzymatic function. This work aimed to explore the effect of the protonation/deprotonation states of Mpro at different pHs using computa- tional techniques. (2) Methods: The different distribution charges were obtained in all the evaluated pHs by the Semi-Grand Canonical Monte Carlo (SGCMC) method. A set of Molecular Dynamics (MD) simulations was performed to consider the different protonation/deprotonation during 250 ns, verifying the structural stability of Mpro at different pHs. (3) Results: The present findings demon- strate that active site residues and residues that allow Mpro dimerisation was not affected by pH changes. However, Mpro substrate-binding residues were altered at low pHs, allowing the increased pocket volume. Additionally, the results of the solvent distribution around Sγ, Hγ, Nδ1 and Hδ1 atoms of the catalytic residues Cys145 and His41 showed a low and high-water affinity at acidic pH, respectively. It which could be crucial in the catalytic mechanism of SARS-CoV-2 Mpro at low pHs. Moreover, we analysed the docking interactions of PF-00835231 from Pfizer in the preclinical phase, which shows excellent affinity with the Mpro at different pHs. (4) Conclusion: Overall, these findings indicate that SARS-CoV-2 Mpro is highly stable at acidic pH conditions, and this inhibitor could have a desirable function at this condition

Prediction of Partition Coefficients in SDS Micelles by DFT Calculations

A computational methodology using Density-Functional Theory (DFT) calculations was developed to determine the partition coefficient of a compound in a solution of Sodium Dodecyl Sulfate (SDS) micelles. Different sets of DFT calculations were used to predict the free energy of a set of 63 molecules in 15 different solvents with the purpose of identifying the solvents with similar physicochemical characteristics to the studied micelles. Experimental partition coefficients were obtained from Micellar Electrokinetic Chromatography (MEKC) measurements. The experimental partition coefficient of these molecules was compared with the predicted partition coefficient in heptane/water, cyclohexane/water, N-dodecane/water, pyridine/water, acetic acid/water, decan-1- ol/water, octanol/water, propan-2-ol/water, acetone/water, propan-1-ol/water, methanol/water, 1,2-ethane diol/water, dimethyl sulfoxide/water, formic acid/water, and diethyl sulphide/water systems. It is observed that the combination of pronan-1-ol/water solvent was the most appropriated to estimate the partition coefficient for SDS micelles. This approach allowed us to estimate the partition coefficient orders of magnitude faster than the classical molecular dynamics simulations. The DFT calculations were carried out with the well-known exchange correlation functional B3LYP and with the global hybrid functional M06-2X from the Minnesota functionals with 6-31++G ** basis set. The effect of solvation was considered by the continuum model based on density (SMD). The proposed workflow for the prediction rate of the participation coefficient unveiled the symmetric balance between the experimental data and the computational methods

Ionization and conformational equilibria of citric acid: delocalized proton binding in solution

The micro-speciation of citric acid is studied by analyzing NMR titration data. When the site binding (SB) model, which assumes fully local- ized proton binding to the carboxylic groups, is used to obtain microscopic energy parameters (dissociation constants, pair and triplet interaction energies between charged carboxylate groups), contradictory results are obtained. The resulting macroscopic constants are in very good agreement with the values reported in the literature using potentiometry. However, the found pair interaction energy between the terminal carboxylates and the triplet interaction energy are physically meaningless. In order to solve this apparent contradiction we consider the possibility of delocalized pro- ton binding, so that the proton can be exchanged at high velocity in the NMR time scale through short, strong, low-barrier (SSLB) hydrogen bonds. With this aim, ab initio MP2 calculations using the SMD polarizable continuum model for the solvent were performed and the fully roto-microspeciation elucidated. Firstly, fully localized proton binding was assumed, and the resulting micro-state probabilities are in reason- able agreement with those reported in previous works which use selective blocking of the carboxylic groups. They are, however, in clear disagreement with the microstate probabilities derived from the NMR titration data, which predict, within a very narrow confidence interval, a unique micro-species for the symmetric di-ionized form. Moreover, counterintuitively, the interaction between terminal charged groups is much larger than that between central and terminal groups. As a consequence, we have explored the possibility of delocalized proton binding by calculating the energy of intermediate proton positions between two carbolxylic groups. The results reveal that the exchange of the proton through the hydrogen bonds is in some cases produced without energetic barrier. This efect is specially relevant in the di-ionized form, with all the most stable conformations forming a SSLB, which together would constitute the only micro-state detected by NMR. An alternative reaction scheme for the ionization process, based on proton delocalization, is proposed

Study on the Effect of Cold Plasma on the Germination and Growth of Durum Wheat Seeds Contaminated with Fusarium Graminearum

Cold plasmais a potentially new method of controlling diseases caused by fungal pathogens. In this investigation the effect of treatment with cold plasma of durum wheat seeds contaminated with Fusarium graminearum on the germination and growth of plants was studied. Plants of 6 durum wheat varieties were pre-contaminated with spore suspension of Fusarium graminearum. The harvested seeds were treated with cold plasma in 4 variants%253A 1ndash%253B direct treatment with Argon plasma torch sustained by travelling electromagnetic wave%253B 2 ndash%253B treatment with the same plasma torch of seeds in 20 ml distilled water%253B 3 ndash%253B underwater diaphragm discharge treatment in the container with applied voltage of 15 kV electrode, denoted by %2B%253B 4 ndash%253B underwater diaphragm discharge treatment in the container with grounded electrode, denoted by ndash%253B. Two control variants were used ndash%253B dry not treated contaminated seeds and wet not treated contaminated seeds. After the treatment the seeds were placed in petri dishes for germination. Sprouted seeds were planted in pots with soil mixture and cultivated to maturity in green house conditions in Field Crops Institute ndash%253BChirpan, Bulgaria in 2017%252F2018 year. The effect of the treatment on the following traits were studied%253A germination rate, days to heading, plant high, parameters of chlorophyll fluorescence during the grain filling, spike length, kernel number per spike, kernel weight per spike, TKW and obtained ill (Fusarium graminearum) and healthy seeds. The results received were processed statistically via two-way ANOVA and Duncans multiple range test. The analysis of variance reveals that the genotype, treatment with cold plasma and the interactions between them have a statistically significant effect on the variation of the germination rate. The best germination rate (means from all genotypes) was obtained by treatment with cold plasma variant 1 - direct treatment with Argon plasma torch sustained by travelling electromagnetic wave and variant 3 - underwater diaphragm discharge treatment in the container with applied voltage of 15 kV electrode, denoted by %2B. After the germination the number of seeds contaminated with Fusarium graminearum was the lowest after variant 4 in the treatment of three of the studied varieties. Stimulating effect of the cold plasma treatment on the plant growth was found in 4 genotypes. Varieties Elbrus, Progres, Deni and Zvezdica were with higher PH during the grain filling. The results from the influence of cold plasma on the other studied traits will be processed after the plant maturation and will be included in the final version of the paper. Acknowledgments%253A This work was supported by Bulgarian National Science Fund under Grant No DH08%252F8, 2016

Retention and diffusion of radioactive and toxic species on cementitious systems: Main outcome of the CEBAMA project

Cement-based materials are key components in radioactive waste repository barrier systems. To improve the available knowledge base, the European CEBAMA (Cement-based materials) project aimed to provide insight on general processes and phenomena that can be easily transferred to different applications. A bottom up approach was used to study radionuclide retention by cementitious materials, encompassing both individual cement mineral phases and hardened cement pastes. Solubility experiments were conducted with Be, Mo and Se under high pH conditions to provide realistic solubility limits and radionuclide speciation schemes as a prerequisite for meaningful adsorption studies. A number of retention mechanisms were addressed including adsorption, solid solution formation and precipitation of radionuclides within new solid phases formed during cement hydration and evolution. Sorption/desorption experiments were carried out on several anionic radionuclides and/or toxic elements which have received less attention to date, namely: Be, Mo, Tc, I, Se, Cl, Ra and 14C. Solid solution formation between radionuclides in a range of oxidation states (Se, I and Mo) with the main aqueous components (OH−, SO4 −2, Cl−) of cementitious systems on AFm phases were also investigated

Contemporary Challenges and Solutions

CA18131 CP16/00163 NIS-3317 NIS-3318 decision 295741 C18/BM/12585940The human microbiome has emerged as a central research topic in human biology and biomedicine. Current microbiome studies generate high-throughput omics data across different body sites, populations, and life stages. Many of the challenges in microbiome research are similar to other high-throughput studies, the quantitative analyses need to address the heterogeneity of data, specific statistical properties, and the remarkable variation in microbiome composition across individuals and body sites. This has led to a broad spectrum of statistical and machine learning challenges that range from study design, data processing, and standardization to analysis, modeling, cross-study comparison, prediction, data science ecosystems, and reproducible reporting. Nevertheless, although many statistics and machine learning approaches and tools have been developed, new techniques are needed to deal with emerging applications and the vast heterogeneity of microbiome data. We review and discuss emerging applications of statistical and machine learning techniques in human microbiome studies and introduce the COST Action CA18131 “ML4Microbiome” that brings together microbiome researchers and machine learning experts to address current challenges such as standardization of analysis pipelines for reproducibility of data analysis results, benchmarking, improvement, or development of existing and new tools and ontologies.publishersversionpublishe

Collection of Partition Coefficients in Hexadecyltrimethylammonium Bromide, Sodium Cholate, and Lithium Perfluorooctanesulfonate Micellar Solutions: Experimental Determination and Computational Predictions

This study focuses on determining the partition coefficients (logP) of a diverse set of 63 molecules in three distinct micellar systems: hexadecyltrimethylammonium bromide (HTAB), sodium cholate (SC), and lithium perfluorooctanesulfonate (LPFOS). The experimental log p values were obtained through micellar electrokinetic chromatography (MEKC) experiments, conducted under controlled pH conditions. Then, Quantum Mechanics (QM) and machine learning approaches are proposed for the prediction of the partition coefficients in these three micellar systems. In the applied QM approach, the experimentally obtained partition coefficients were correlated with the calculated values for the case of the 15 solvent mixtures. Using Density Function Theory (DFT) with the B3LYP functional, we calculated the solvation free energies of 63 molecules in these 16 solvents. The combined data from the experimental partition coefficients in the three micellar formulations showed that the 1-propanol/water combination demonstrated the best agreement with the experimental partition coefficients for the SC and HTAB micelles. Moreover, we employed the SVM approach and k-means clustering based on the generation of the chemical descriptor space. The analysis revealed distinct partitioning patterns associated with specific characteristic features within each identified class. These results indicate the utility of the combined techniques when we want an efficient and quicker model for predicting partition coefficients in diverse micelles

A novel Cry9Aa with increased toxicity for Spodoptera exigua (Hübner)

Cry9Aa, produced by Bacillus thuringiensis is reported to be not active against Spodoptera exigua (beet armyworm). In this study we have cloned a new cry9Aa5 gene encoding a protoxin with increased activity against S. exigua as compared to Cry9Aa1. When aligned to Cry9Aa1, four amino acid substitutions in domain I and one substitution in the C-terminal protein extension of Cry9Aa5 were identified. Toxicity of Cry9Aa5, produced in recombinant Escherichia coli was assessed and compared to the activity of Cry9Aa1, produced under the same conditions