bluuebunny/crossref_metadata_2025 huggingface dataset:
Estimation of Endothelin-1 and Vitamin D Levels in Patients with Some Renal disease
Authors: Abdul Amir Ihsan Maher , Zeidan Moafaq Mutlak
Published: April 2020

Chronic renal disease is a worldwide public health problem with an increasing incidence, prevalence, poor outcomes, and high cost. A cross-sectional study was carried out in balad city from 10th of November 2018 to 15th of March 2019. The number of patients under  study were 60 patients with renal disease (30 acute renal disease and 30 chronic renal disease under hemodialysis). Their ages were between (20-75) years. Patients with acute renal disease were admitted to Balad general hospital and patients with chronic renal disease who admitted to Salahaddin general hospital for hemodialysis. The study included 30 apparently healthy subject as control group. The results showed that the highest mean level of endothelin-1 was found in patients with chronic renal disease (13.15±7.81)pg/ml followed by patients with acute renal disease (1.78±1.49) pg/ml compared with  the control group (0.41±0.31) pg/ml. These result were significant higher (P< 0.01). The results  showed that the lowest mean level of vitamin D was found in patients with chronic renal disease (14.45±5.92) ng/ml followed by patients with acute renal disease (23.49±13.14) ng/ml compared with the control group (24.02 ±8.22) ng/ml. The results were significant higher than control (P≤0.01). The study showed that patients with acute renal disease were distributed equally to male and female (1:1) while 56.67% of patients with chronic renal disease were males. The conclute from this study that the endothelin elevated in chronic renal disease patients and vitamin D was reduced.
 
 http://dx.doi.org/10.25130/tjps.24.2019.121
Detection the role of physiological factors to produce carotenoid pigment in Staphylococcus aureus
Authors: Mohammad Ghada A. , Daod Suhair Taha
Published: April 2020

Three Staphylococcus aureus isolates were used in the present study for extraction and quantitation of carotenoid pigment production. Different culture conditions were used to determine optimum pigmentation such as type of culture media, different pH values, temperature, and finally daily bacterial sub-culturing for more than 2 weeks. Nutrient agar was found to be the best medium with the highest production (1.09). Optimum pH value was 6.5 and gave (1.8) carotenoid. Also results showed that pigment was produced at 37o C more than at 42oC. Daily repeated sub culturing had a negative impact on pigment production. Colonies gradualy lost pigmentation and became white in color. Also, sub-culturing was shown to affect the volume of the colonies as they became smaller on solid media. 
 
http://dx.doi.org/10.25130/tjps.24.2019.122
Study the antibiotics sensitivity and beta- lactamase productivity of some Staphylococcus spp. Isolates from different sources of the Al Jamhoree Teaching Hospital in Mosul City
Authors: Khaleel1 Ayman Mohammed , Shareef Adeeba Younis , Shareef , Shakeeba Younis
Published: April 2020

The study includes the isolation of certain types of Gram-positive bacteria Staphylococcus spp..The sample materials (blood, wounds, burns) were collected from both genders of all age groups of inpatients in Al Jamhoree Teaching Hospital in the Mosul during June till end of November 2018.
Staphylococcus aureus was the most common among the isolates with 7 isolates(38.9%) followed by Staphylococcus epidermidis, Staphylococcus scriuri Staphylococcus lentus (Staphylococcus simulans) with 2 isolates each with 11.1% followed by Staphylococcus chromogenase, Staphylococcu scapilis and  Staphylococcus xylosus with one isolate for each one 5.5%. The number of isolates was 9 isolates and 50%, followed by wound samples. The isolates were 6 isolated by 33% and the samples of burns were 3 isolates. 17% were isolated and Staphylococcus aureus was the most dominant species.
The sensitivity of bacterial isolates was  studied for 15 antibiotics for different antibiotic groups. The results showed that a difference in the resistance ratio of the isolates to these antagonists, as they were resistant to the Ceftrixone, Cloxacillin 100%.
The Ciprofloxacillin, Gentamycin, Pipracillin, and Amikacin resistance were  reduced. The Ciprofloxacillin antagonist was the most affected on the bacterial isolates studied, followed by the Rifampin. The results showed that the beta-lactamase enzyme was not produced by any of the Iodic methods by 4 bacterial strains, while the rest of the species varied in the susceptibility of production to the enzyme. The Iodine tube is one of the best methods to detect the production of these enzymes.
The susceptibility of bacterial species to the production of large-spectrum beta-lactase enzymes was also tested using the National Committee for Clinical Laboratory Standards (NCCL) and the double-disc method. Staphylococcus lentus, Staphylococcus capilis, Staphylococcus chromanogenes The first NCCL has shown a single isolation of Staphylococcus capilis ability to produce it.
 
http://dx.doi.org/10.25130/tjps.24.2019.125
ESBLs (Extended Spectrum beta Lactamase) DDSM: (Double Disc Synergy Method) NCCL: (National Committee for Clinical Laboratory Standards
Authors: SADEQ WAGDI SABEEH , TAHA SHIREEN ABED AL-RAZAQ
Published: April 2020

Genotoxicity and cytotoxicity of Belomycin (BLM) have been evaluated in bone-marroww cells by micronucleus test, as well as the analysis of sperm shape abnormalities in male white mice, considering that BLM is the most wide anticancer drug used with patients. Also, the study includes assessment the effect of crude water and alcoholic extracts of the four o'clock flowers (Mirabilis jalapa Linn) in reducing BLM toxicity and the study was carried out  in the Genetics Laboratory of the Department of biology for the period from 1-10-2017 to 1-5-2019.So the genotoxicity and cytotoxicity were evaluated independently and in conjunction between two different dosages of BLM 0.8 and 1.6 mg.kg-1.bwt. and three orally dosage of different concentration of crud extracts, which is 39.8, 26.52, 13.26 mg.kg-1 and 7.02, 4.68, 2.34 mg.kg-1 o water and alcohol extract respectively.
The results of assessment of BLM genotoxic effects showed that the drug caused induction of micronuclei, here were significant increase in micronucleated polychromatic erythrocytes (MNIPCEs) and significant increase in micronuclei(MNI) in the groups treated with 0.8 and 1.6 mg.kg-1 of BLM, compare to negative control at the level of significance P <0.05
On the other hand, the results showed that BLM has potential to induce sperm shape abnormalities, which include head and tail abnormalities, It included an increase in the proportion of morphological abnormalities in the head and tail of the sperm when compared to negative control at the significant level of P <0.05.
The results also showed, that treatment with low dosages of four o'clock flower crud extracts didn’t induce neither micronuclei or any increase in PCEs numbers nor sperm shape abnormalities, although some toxic effects do exist with the higher dosages.
Evaluation of results from dependent treatments of BLM and different concentrations of water and alcoholic crud extracts, we observed significant role of these extracts in reducing toxic effects of the drug BLM in bone marrow cells, which caused significant decrease in mean differences of MNIPCEs and MNI. More over the results showed significant decrease in mean differences of sperm shape and tail abnormalities compared to negative control.
Results of the current study suggest that water and alcoholic four o'clock flower crud extracts have a role in reducing genotoxic and cytotoxic effects of BLM in bone-marrow cells and sperms of white mice
 
http://dx.doi.org/10.25130/tjps.24.2019.126
The inhibitory activity of plant extracts (Mentha Citrato L. and Citrus aurantium L.) towards some bacteria strains isolated from inflamed gums
Authors: Jassim Nagham Nseif , Hassan Rashid Hamid
Published: April 2020

This study was conducted in Salahaldin for the period from 15/9/2018 to 15/3/2019, to study the inhibitory activity of aqueous and alcoholic (Eth,Meth) extract of  Mentha Citrato L. And Citrus aurantium L plants by agar well diffusion method on some bacterial causing gingivitis . including Staphylococcus aureus, Streptococcus faecalis and Klebsiella pneumonia, were isolated. The results showed that alcohol extracts had a high inhibitory effect on the growth of the bacterial species under study compared to the aqueous extracts. These bacterial isolates were primarily sensitive to the methanolic and ethanolic extract, followed by the hot aqueous extract .
The study showed that Mentha Citrato L extract was more effective in inhibiting the growth of bacterial isolates compared to the extracts of the Citrus aurantium L. The inhibitory efficacy of these extracts increased with the concentration of the extract. The concentration was 100 (mg / ml) had a higher inhibitory value than the total concentration Study 20 and 60 (mg / ml) .
 
http://dx.doi.org/10.25130/tjps.24.2019.127
Isolation, Identification of Bacterial Species Causing Chronic suppurative Otitis Media and Detection Some of Their Virulence Factors
Authors: Mahmood1 Yumna Shaker , Abed1 Suha Maher , Alwan2 Amar Mohammed
Published: April 2020

The study is conducted to diagnose the aerobic bacterial species causing chronic suppurative otitis media (CSOM), reveal the antibiotic susceptibility pattern and detect some of their virulence factors. Samples were collected during the period from June till December 2018.  From a total of eighty-two patients admitted to Samarra Hospital and outpatient clinics of both genders with different age groups, 82 bacterial culture are recovered using a cotton swab. Identification of bacterial isolates is performed depending on micro and macroscopic cultural characteristics and biochemical tests. Results of the current work show that the highest infection rates are at the age groups >1 to 5 and 11 to 20 years by (20%). Among eight bacterial species isolated in the current study (S. aureus, P. aeruginosa, K.pneumonia, S.epidermidis, E.coli, P.vulgaris, C. freundii, E. Cloacae), S. aureus had scored the highest rate (41%) of the total infections while the lowest rate was scored by E.Cloacae(1%). The antibiotic sensitivity test suggests that almost all isolates were sensitive to ciprofloxacin and meropenem (96% and 94% respectively) while they were resistant to Cefixime. The ability of bacteria is isolated from CSOM to produce biofilm and some virulence factors (gelatinase, hemolysin, DNase, urease) are investigated the virulence factor results revealed that. S. aureus, P.aeruginosa, K. pneumonia had the ability to produce biofilm and S. aureus, P. aeruginosa  have the ability the highest production for the majority of virulence factors.
 
http://dx.doi.org/10.25130/tjps.24.2019.128
Synthesis of Mg-Ferrite nanoparticles via auto combustion method and investigation their structural, morphological and magnetic properties
Authors: Waheed Ibrahim F. , AL-Abady Faiz M. , M. Ali Baidaa
Published: April 2020

Magnesium ferrite (MgFe2O4) nanoparticles is prepared by sol-gel auto combustion method and calcinated at (200,450, 900) °C. The capping agent was urea and (Mg(NO3)2.6H2O) and (Fe(NO3)3.9H2O) nitrates as sources of metal. X-ray diffraction (XRD) and Fourier transform infrared spectroscopy (FT-IR) characteristic show clear modes of the cubic Mg-ferrite structure formation. Infrared spectrum of metal-oxygen vibration at (703-636) and (574-433) cm−1 show the tetrahedral and octahedral site of Mg-ferrite structure. Scanning Electron Microscope (SEM) images shown pure crystalline microstructure with polyhedral shapes and very small numbers of globular small particles. The crystallite size of Mg-ferrite is calculated using Debye-Scherrer relation and was in the range of 29 nm.
 
http://dx.doi.org/10.25130/tjps.24.2019.129
Study of some hormones and Partial purification of prolidase from serum of women with polycystic ovary syndrome
Authors: Saleh Reemy M. Mohamed , Maher Firas T . , Kadhim Nagham Q.
Published: April 2020

This study was done by partially purification of prolidase from serum of patients with polycystic ovary syndrome by Gel filtration technique, and using sephadex G100 gel as a stationary phase. The degree of purification (15.1) fold, enzyme yield (95.5%) and specific activity (0.00176 IU/I), were carried out .Kinetics studies for the partial purified enzyme technique showed optimal concentration of substrate which was 5 mmol/l Km = 0.66ng and Vmax =0.80 mM, while optimum Temperature was (35C°) and optimum pH was (8). The molecular weight of the partial purified enzyme has been determined by gel electrophoresis method , in presence of polyacrylamide gel and sodium dodecyl sulphate (SDS_PAGE) which showed that the approximates molecular weight was (54KD),we found high level of prolactin in the patient with polycystic ovary syndrome which was(24.03) when in the control was( 10.09),the value of TSH in the patient was( 17.08) which is high value and in the control was( 1.49), the value of T4 in the patient was (100.2) and in control was (118.4),the value of T3 in the patient was (0.3)and in control was (1.3).Testosterone in patient was (0.391) and in control was (0.206). 
 
http://dx.doi.org/10.25130/tjps.24.2019.130
Whole Genome Sequence Analysis and Homology Modelling of a 3C Like Peptidase and a Non-Structural Protein 3 of the SARS-CoV-2 Shows Protein Ligand Interaction with an Aza-Peptide and a Noncovalent Lead Inhibitor with Possible Antiviral Properties
Authors: Shanker Arun , Bhanu Divya , Alluri Anjani , Gupta Samriddhi
Published: April 2020

The family of viruses belonging to Coronaviridae mainly consist of virulent pathogens that have a zoonotic property, Severe Acute Respiratory Syndrome (SARS-CoV) and Middle East Respiratory Syndrome (MERS-CoV) of this family have emerged before and now the SARS-CoV-2 has emerged in China. Characterization of spike glycoproteins, polyproteins and other viral proteins from viruses are important for vaccine development. Homology modelling of these proteins with known templates offers the opportunity to discover ligand binding sites and explore the possible antiviral properties of these protein ligand complexes. In this study we did a complete bioinformatic analysis, sequence alignment, comparison of multiple sequences and homology modelling of the SARS-CoV-2 whole genome sequences, the spike protein and the polyproteins for homology with known proteins, we also analysed receptor binding sites in these models for possible binding with ligands that exhibit antiviral properties. Our results showed that the tertiary structure of the polyprotein isolate SARS-CoV-2_HKU-SZ-001_2020 had 98.94 percent identity with SARS-Coronavirus NSP12 bound to NSP7 and NSP8 co-factors. Our results indicate that a part of the viral genome (residues 3268 -3573 in Frame 2 with 306 amino acids) of the SARS-CoV-2 virus isolate Wuhan-Hu-1 (Genbank Accession Number MN908947.3) when modelled with template 2a5i of the PDB database had 96 percent identity with a 3C like peptidase of SARS-CoV which has ability to bind with Aza-Peptide Epoxide (APE) which is known for irreversible inhibition of SARS-CoV main peptidase. Docking profile with 9 different conformations of the ligand with the protein model using Autodock Vina showed an affinity of -7.1 Kcal/mol. This region was conserved in 831 genomes of SARS-CoV-2. The part of the genome (residues 1568-1882 in Frame 2 with 315 amino acids) when modelled with template 3e9s of the PDB database had 82 percent identity with a papain-like protease/deubiquitinase which when complexed with ligand GRL0617 acts as inhibitor which can block SARS-CoV replication. Docking profile with 9 different conformation of the ligand with the protein model using Autodock Vina showed an affinity of -7.9 Kcal/mol. This region was conserved in 831 genomes of SARS-CoV-2. It is possible that these ligands can be antivirals of SARS-CoV-2.
Computational Drug Simulation: A Step to the Possible Cure of COVID-19
Authors: Sharp Kumar , Dange Dr. Shubhangi
Published: April 2020

World Health Organization declared COVID-19 as a pandemic on 11th March,2020. Without any exact cure or vaccine, this disease has certainly taken a toll of humanity. Computer-aided Drug Design (CADD) is the modern era simulator for aiding in finding cure before starting actual clinical trials in patients. We have not indulged into making a new drug but analysing the existing drugs as approved by FDA to find the possible cure options. Based on the above data from our study, we find that anti-inflammatory drugs like prednisone and anti-psychotic drugs can be used for targeting the spike glycoprotein of the SARS-CoV2 virus.
2D Magnetic MOFs with Micron-Lateral Size by Liquid Exfoliation
Authors: Minguez Espallargas Guillermo , López-Cabrelles Javier , Coronado Eugenio , Leon-Alcaide Luis
Published: April 2020

The isolation in large amounts of high-quality flakes of 2D MOFs remains a challenge. In this work, we develop a liquid exfoliation procedure to obtain nanosheets for a whole family of Fe-based magnetic MOFs, MUV-1-X. High-quality crystalline layers with lateral sizes of 8 µm and thicknesses of 4 nm, which keep the structural integrity and magnetic properties, are obtained.
Repurposed Single Inhibitor for Serine Protease and Spike Glycoproteins of SAR-CoV-2
Authors: Khadim Sheikh Hamdullah , Arshad Tanzila , Mohammad Zainab Sher , Arshad Iqra , Hassan Mohtasheemul
Published: April 2020

In this research, structure of SARS-CoV-2 spike glycoprotein S1 and S2 along with TMPRSS2, TMPRSS4, TMPRSS11A, TMPRSS11D and TMPRSS11E serine protease (which activates S1 and S2) are used for docking with repurposed inhibitor drug molecules. We searched for a universally active drug molecule which binds with glycoproteins and serine protease with binding energy above a pre-set threshold value, thus single handedly inhibits the virus glycoprotein interaction with ACE-II receptor on human cell preventing the virus RNA transfer to human cell. Through data analysis performed on binding energies of the selected repurposed inhibitors, we found out five molecules to have high binding energies on both spike glycoproteins and serine protease, while showing less variance in their binding energies. Among these five, Edoxaban is an FDA approved commercially available drug molecule. Hence, high binding molecular inhibitors for spike glycoprotein and serine protease for treatment of SARS-CoV-2 were identified.
Reverse Transcription Lesion-Induced DNA Amplification: An Instrument-Free Isothermal Method to Detect RNA
Authors: Alladin-Mustan Bibi Safeenaz , Yuzik Jesse , Queiroz de Almeida Daria Raquel , Liu Yuning , Li Yimeng , Mendes Camilla , Gibbs Julianne
Published: April 2020

One challenge in point-of-care diagnostics is the lack of room-temperature methods for RNA detection based on enzymatic amplification and visualization steps. Here we perform a reverse transcription ligase chain reaction using our isothermal lesion induced DNA amplification (LIDA) technique that can be tuned to operate at any desired temperature. Using RNA-triggered LIDA, we can detect as little as ~100 attomoles target RNA and can distinguish RNA target from total cellular RNA. Finally, we demonstrate that the resulting DNA amplicons can be detected colorimetrically, also at room temperature, by rapid, target-triggered disassembly of DNA-modified gold nanoparticles. This integrated amplification/detection platform requires no heating or visualization instrumentation, which is an important step towards realizing instrument-free POC testing.
The Repository Chemotion: Infrastructure for Sustainable Research in Chemistry
Authors: Tremouilhac Pierre , Lin Chia-Lin , Huang Pei-Chi , Huang Yu-Chieh , Nguyen An , Jung Nicole , Bach Felix , Ulrich Robert , Neumair Bernhard , Streit Achim , Bräse Stefan
Published: April 2020

We describe the development of a repository for chemistry research data (called Chemotion) that provides solutions for current challenges to store research data in a feasible manner, allowing the conservation of domain specific information in a machine readable format. A main advantage of the repository Chemotion is the comprehensive functionality, which offers options to collect, prepare and reuse data using discipline specific methods and data processing tools. For selected analytical data, automated procedures are implemented to facilitate the curation of the data. Chemotion provides functions to facilitate the publishing process of data and the citation of the deposited data. It supports automated Digital Object Identifier (DOI) generation, the comparison of the submissions with PubChem instances, and workflows for peer reviewing of the submissions including embargo settings. The described developments were used to establish a research data infrastructure that is hosted at the Karlsruhe Institute of Technology (KIT), including the necessary storage and support to build a new community-driven repository as a comprehensive alternative to commercial databases.
The N-Terminal Helix-Turn-Helix Motif of Transcription Factors MarA and Rob Drives DNA Recognition
Authors: Corbella Marina , Liao Qinghua , Kasson Peter M. , Kamerlin Shina Caroline Lynn
Published: April 2020

DNA-binding proteins play an important role in gene regulation and cellular function. The transcription factors MarA and Rob are two homologous members of the AraC/XylS family that regulate multidrug resistance. They share a common DNA-binding domain, and Rob possesses an additional C-terminal domain that permits binding of low-molecular weight effectors. Both proteins possess two helix-turn- helix (HTH) motifs capable of binding DNA; however, while MarA interacts with its promoter through both HTH-motifs, prior studies indicate that Rob binding to DNA via a single HTH-motif is sufficient for tight binding. In the present work, we perform microsecond time scale all-atom simulations of the binding of both transcription factors to different DNA sequences to understand the determinants of DNA recognition and binding. Our simulations characterize sequence-specific changes in the dynamical behavior upon DNA binding, showcasing the role of Arg40 of the N-terminal HTH-motif in allowing for specific tight binding. Finally, our simulations explain how an acidic C-terminal loop of Rob can control DNA binding mode. In doing so, we provide detailed molecular insight into DNA binding and recognition by these proteins, which in turn is an important step towards the efficient design of anti-virulence agents that target these proteins.
Binding Ability Studies of Arginine, Citrulline, N-Acetyl Citrulline and Thiocitrulline with SARS Cov-2 Main Protease Using Molecular Docking Studies
Authors: Thimmasandra Narayan Ramesh
Published: April 2020

To Editor in Chief Chemarxiv Respected Sir/Madam Subject: submission of preprint of an article to ChemRxiv on molecular docking studies of arginine and its structural analogues on COV-19 for publication. I am herewith submitting the preprint of an article entitled “Binding ability studies of arginine, citrulline, N-acetyl citrulline and thiocitrulline with SARS Cov-2 main protease using molecular docking studies.” for publication as preprint in “ChemRxiv”. In this paper the binding abilities of arginine, citrulline, N-acetyl citrulline and thiocitrulline with SARS-COV-2 protease have been examined using molecular docking studies. The ligands used for docking has moderate binding affinity to active sites of main protease in terms of values. The binding affinities of these ligands are in the range of -3.1 to -5.1 kcal mol-1. All the ligands bind selectively to Cys-145 and also to other amino acids surrounding to it in the main protease. Of which arginine forms less number of weaker bonds compared to the other ligands, it by itself is a precursor for the formation of citrulline analogues with in the cell. Major advantage of using the above ligands is that in addition to its preferential binding these molecules also have the ability to enhance the immunity of the cells by the generation of nitric oxide in presence of enzymes thereby protecting them. Our results show that N-acetyl citrulline, citrulline, thiocitrulline and arginine may be used as a supplement during the treatment of SARS-COV-2. I request your good self to kindly accept the article and get it published as pre-print in your esteemed ChemRxiv. Thanking you With regards Ramesh T N (adityaramesh77@yahoo.com)
A Graphenic and Potentiometric Sensor for Monitoring the Growth of Bacterial Biofilms
Authors: Sajama Noemi Violeta Poma , Vivaldi Federico Maria , Bonini Andrea , Salvo Pietro , Melai Bernardo , Bottai Daria , Tavanti Arianna , Di Francesco Fabio
Published: April 2020

Biofilm development on surfaces represents one of the most challenging issues in the medical field. The irreversibility of this process, and the characteristics of the biofilm, make biofilm associated infections difficult to treat and prone to relapse. Thanks to the short response time, low- cost, easy fabrication and potential for miniaturization, electrochemical sensors are expected to play an important role in monitoring biofilm formation. Here, we describe the use of a potentiometric sensor based on functionalized reduced graphene oxide for monitoring the formation and growth of biofilms from three bacterial species (Escherichia coli, Pseudomonas aeruginosa and Staphylococcus aureus) in liquid and semisolid culture media. The Open Circuit Potential (OCP) between an Ag/AgCl pseudo reference electrode and a working electrode, both screen-printed on a flexible polyethylene terephthalate film, was measured during the growth of bacteria. The OCP decreased over time as bacteria grew on the sensor surface exhibiting a negative correlation
TiO2 Surface Hybridisation with Noble Metals (Ag and CuxO) for Solar De-NOx and VOC Removal
Authors: Tobaldi David Maria , Lajaunie Luc , Seabra Maria Paula , Arenal Raul , Labrincha Joao Antonio
Published: April 2020

Indoor and outdoor air pollution remains a major health risk for human beings. Nitrogen oxides and volatile organic compounds are amongst the major pollutant found outdoor. Thus, actions to diminish such risks and to provide safer outdoor / indoor environment are required. In this research work, we have decorated the surface of TiO2 with noble-metal oxides (Ag and/or CuxO) to improve the photocatalytic performances (removal of nitrogen oxides and benzene) under simulated solar-light irradiation. By means of advanced X-ray methods it has been shown that noble metals did not enter the TiO2 crystal structure, although they retarded the anatase-to-rutile phase transition and crystal growth. Photocatalytic activity was assessed in the gas-solid phase, monitoring the degradation of NOx and benzene, using a lamp simulating the solar radiation. Results showed that TiO2 modified with an Ag:Cu molar ratio equal to 1:1 (with Ag+Cu = 0.5+0.5 mol% = 1 mol%), was that exhibiting best de-NOx and benzene removal performances.
DFT Benchmark Study of the O--O Bond Dissociation Energy in Peroxides Validated with High-Level Ab-Initio Calculations
Authors: Carmona Danilo , Jaque Pablo , Vöhringer-Martinez Esteban
Published: April 2020

Peroxides play a central role in many chemical and biological pro- cesses such as the Fenton reaction. The relevance of these compounds lies in the low stability of the O–O bond which upon dissociation results in radical species able to initiate various chemical or biological processes. In this work, a set of 64 DFT functional-basis set combinations has been validated in terms of their capability to describe bond dissociation energies (BDE) for the O–O bond in a database of 14 ROOH peroxides for which experimental values ofBDE are available. Moreover, the electronic contributions to the BDE were obtained for four of the peroxides and the anion H2O2− at the CBS limit at CCSD(T) level with Dunning’s basis sets up to triple–ζ quality provid- ing a reference value for the hydrogen peroxide anion as a model. Almost all the functionals considered here yielded mean absolute deviations around 5.0 kcal mol−1. The smallest values were observed for the ωB97 family and the Minnesota M11 functional with a marked basis set dependence. Despite the mean deviation, order relations among BDE experimental values of peroxides were also considered. The ωB97 family was able to reproduce the relations correctly whereas other functionals presented a marked dependence on the chemical nature of the R group. Interestingly, M11 functional did not show a very good agreement with the established order despite its good performance in the mean error. The obtained results support the use of similar validation strategies for proper prediction of BDE or other molecular properties by DF Tmethods in subsequent related studies.
Immunoglobulin expression in the endoplasmic reticulum shapes the metabolic fitness of B lymphocytes
Authors: Jumaa Huda , Caganova Marieta , McAllister Ellen J , Hoenig Laura , He Xiaocui , Saltukoglu Deniz , Brenker Kathrin , Köhler Markus , Leben Ruth , Hauser Anja E , Niesner Raluca , Rajewsky Klaus , Reth Michael , Jellusova Julia
Published: April 2020

The major function of B lymphocytes is to sense antigens and to produce protective antibodies after activation. This function requires the expression of a B-cell antigen receptor (BCR), and evolutionary conserved mechanisms seem to exist that ensure that B cells without a BCR do not develop nor survive in the periphery. Here, we show that the loss of BCR expression on Burkitt lymphoma cells leads to decreased mitochondrial function and impaired metabolic flexibility. Strikingly, this phenotype does not result from the absence of a classical Syk-dependent BCR signal but rather from compromised ER expansion. We show that the reexpression of immunoglobulins (Ig) in the absence of the BCR signaling subunits Igα and Igβ rescues the observed metabolic defects. We demonstrate that immunoglobulin expression is needed to maintain ER homeostasis not only in lymphoma cells but also in resting B cells. Our study provides evidence that the expression of BCR components, which is sensed in the ER and shapes mitochondrial function, represents a novel mechanism of metabolic control in B cells.
A new approach to analyzing groundwater trough its manifestations in the landscapes and toponymy: "Subtle" Hydrogeology
Authors: Villarroya Fermín , Pérez-Cueva Alejandro J. , Fansa Ghaleb
Published: April 2020

“Hidrogeología sutil” se refiere al conjunto de manifestaciones y procesos del agua subterránea de acuíferos minúsculos en un área particular que, en muchos casos, involucra dimensiones humanas y sociales. Son características aparentemente insignificantes, pero encierran antiguos secretos de la relación agua subterránea y paisaje. El agua subterránea, en formaciones multicapa de baja permeabilidad con poco espesor saturado, apenas tiene valor comercial. Sin embargo, es un recurso valioso para las sociedades rurales tradicionales, y ha dado lugar a una amplia gama de manifestaciones ecológicas, culturales, patrimoniales y toponímicas. Estas manifestaciones se estudian en la cuenca alta del Alfambra (Teruel, España), desde una perspectiva tanto geológica como hidrogeológica, y desde la cultura y el patrimonio (manantiales, surgencias y toponimia específica…). Para esta nueva visión, que contempla y estudia la relación entre el agua subterránea y el paisaje, expresada a través de una toponimia peculiar (hidronimia), se utilizará el término “hidrogeología sutil”.
Análisis del impacto de la serie de televisión "Isabel" en el turismo cultural de Castilla y León
Authors: López Ronco M. Ángeles , Del Caz Martín Jorge
Published: April 2020

Isabel I de Castilla, “La Católica”, siempre ha sido un personaje admirado y rechazado a partes iguales. Sin embargo, en los últimos años ha surgido un creciente interés por conocer su vida y, principalmente, los sitios que formaron parte de su historia. El nacimiento de este fenómeno reside en el éxito que tuvo la serie de televisión “Isabel”, emitida en España entre 2012 y 2014, que se centró en la biografía de esta reina mostrando los diferentes lugares en los que vivió. Con todo, esto tuvo una repercusión en el turismo, sumándose esta ficción a la tendencia de emplear la aparición de un destino turístico en series de televisión como herramienta para su promoción, tal y como se ha demostrado con el buen impacto que la serie causó en el turismo cultural de Castilla y León, favoreciendo al crecimiento de la oferta turística de la comunidad y a la mejora de las estadísticas de llegada de visitantes.
Interim Management as a New Approach to the Company Management
Authors: Dźwigoł H.
Published: April 2020

The article presented the importance of employing interim managers in the conditions of rapid changes in the business environment. The significance of interim management as a modern approach to management was highlighted. The author also pondered on how the companies of the future should be managed. Furthermore, the author presented his own experiences and findings acquired from projects he had carried out as an interim manager. The readers’ attention was drawn to the impact of the interim management on the organisational entrepreneurship.
Common Knowledge in an Epistemic Logic with Hypotheses
Authors: Uridia Levan , Walther Dirk
Published: April 2020

We extend epistemic logic S5r for reasoning about knowledge under hypotheses with distributive knowledge operator. This extension gives possibility to express distributive knowledge of agents with different background assumptions. The logic is important in com- puter science since it models agents behavior which already have some equipped knowledge. Extension with distributive knowledge shows to be extremely interesting since knowledge of an arbitrary agent whose epistemic capacity corresponds to any system between S4 and S5 under some restrictions can be modeled as distributive knowledge of agents with cer- tain background knowledge. We present an axiomatization of the logic and prove Kripke completeness and decidability results.
Adjudication of Symbolic & Connectionist Arguments in Autonomous Driving AI
Authors: Giancola Michael , Bringsjord Selmer , Govindarajulu Naveen Sundar , Licato John
Published: April 2020

This paper discusses the tragic accident in which the first pedestrian was killed by an autonomous car: due to several grave errors in its design, it failed to recognize the pedestrian and stop in time to avoid a collision. We start by discussing the accident in some detail, enlightened by the recent publication of a report from the National Transportation Safety Board (NTSB) re. the accident. We then discuss the shortcomings of current autonomous- car technology, and advocate an approach in which several AI agents generate arguments in support of some action, and an adjudicator AI determines which course of action to take. Input to the agents can come from both symbolic reasoning and connectionist-style inference. Either way, underlying each argument and the adjudication process is a proof/argument in the language of a multi-operator modal calculus, which renders transparent both the mechanisms of the AI and accountability when accidents happen.
Face Image Deblurring: A Data-Driven Strategy
Authors: Nahli Abdelwahed , Cao Yuanzhouhan , Xu Shugong
Published: April 2020

Nowadays remarkable progress has been observed in facial detection as a core part of computer vision. Nevertheless, motion blur still presents substantial challenges in face detection. The most recent face image deblurring methods make oversimplifying presumption and fail to restore the highly structured face shape/identity information. Therefore, we propose a data-driven based face image deblurring approach that foster facial detection and identity preservation. The proposed model includes two sequential data streams: Out of any supervision the first has been trained on real unlabeled clear/blurred data to generate a close realistic blurred image data during its inference. On the other hand, the generated labeled data has been exploited with by a second supervised learning-based data steam to learn the mapping function from blur domain to the clear one. We utilize the restored data to conduct an experimentation on face detection task. The experimental evaluation demonstrates the outperformance of our results and supports our system design and training strategy.
Topical Neural Theorem Prover that Induces Rules
Authors: Xia Shuang , Broda Krysia , Russo Alessandra
Published: April 2020

Various sub-symbolic approaches for reasoning and learning have been proposed in the literature. Among these approaches, the neural theorem prover (NTP) approach uses a backward chaining reasoning mechanism to guide a machine learning architecture to learn vector embedding representations of predicates and to induce first-order clauses from a given knowledge base. NTP is however known for being not scalable, as the computation trees generated by the backward chaining process can grow exponentially with the size of the given knowledge base. In this paper we address this limitation by extending the NTP approach with a topic-based method for controlling the induction of first-order clauses. Our proposed approach, called TNTP for Topical NTP, identifies topic-based clusters over a large knowledge-base and uses these clusters to control the soft unification of predicates during the learning process with the effect of reducing the size of the computation tree needed to induce first-order clauses. Our TNTP framework is capable of learning a diverse set of induced rules that have improved predictive accuracy, whilst reducing the computational time by several orders of magnitude. We demonstrated this by evaluating our approach on three different datasets (UMLS, Kinship and Nations) and comparing our results with that of the NTP method, chosen here as our baseline.
YAPISAL AİLE SİSTEMLERİ YAKLAŞIMINA DAYALI OLARAK GELİŞTİRİLEN EVLİLİK DANIŞMA PROGRAMININ ÇİFTLERİN EVLİLİK UYUMUNA ETKİSİ
Authors: TURA Gulsah
Published: April 2020

Bu araştırmada Yapısal Aile Sistemleri Yaklaşımı’na dayalı olarak geliştirilen evlilik danışma programının ağır düzeyde zihinsel engelli çocuğu olan çiftlerin evlilik uyumuna etkisi incelenmiştir. Araştırmada ön test son test kontrol gruplu deneysel desen kullanılmıştır. Araştırmanın çalışma grubunu ağır düzeyde zihinsel engelli çocuğu olan 16 çift oluşturmaktadır. Deney grubundaki evli çiftlere on oturumdan oluşan Yapısal Aile Sistemleri Yaklaşımı temelli evlilik danışma programı uygulanmıştır. Uygulama öncesinde ve sonrasında çiftlerin evlilik uyumlarını ölçmek için Çiftler Uyum Ölçeği ve çalışma kapsamındaki çiftlerin demografik özelliklerini belirlemek amacıyla araştırmacı tarafından hazırlan kişisel bilgi formu kullanılmıştır. Elde edilen verilerin analizinde, bağımsız gruplarda t-testi ve bağımlı gruplarda t-testi kullanılmıştır. Verilerin analizi için SPSS 18.0 paket programı kullanılmıştır. Elde edilen bulgular Yapısal Aile Sistemleri Yaklaşımına dayalı olarak geliştirilen evlilik danışma programının, ağır düzeyde zihinsel engelli çocuğa sahip çiftlerin evlilik uyumunu artırdığını ve benzer etkinin izleme testinde de sürdüğünü göstermiştir. Çalışma sonucunda elde edilen bulgular ilgili literatür dahilinde yorumlanmıştır. Sonuç olarak Yapısal Aile Sistemleri Yaklaşımı temelli evlilik danışma programı, ağır düzeyde zihinsel engelli çocuğa sahip çiftlerin evlilik uyumlarını arttırmak için kullanılabileceği söylenebilir.
TÜRKİYE'DE DEVLET MEMURLARININ BAŞARISININ DEĞERLENDİRİLMESİ: MİLLİ EĞİTİM BAKANLIĞI ÖRNEĞİ
Authors: AKTAŞ Derya
Published: April 2020

Personel değerlendirme, personel yönetiminin temel unsurlarından biridir ve kamu yönetimindeki değişim ve dönüşümlerle birlikte yeniden şekillenmektedir. Türkiye’de 2011 yılına kadar sicil sistemi uygulanmış, 2011 yılı itibariyle sicil sisteminden performans değerlendirme sistemine geçiş için adım atılmıştır. Bu konuda Milli Eğitim Bakanlığı (MEB) öncü kurumlardan biri olmuştur. Öğretmenlere yönelik performans değerlendirmelerinin bir kısmı yargı kararları sonucunda iptal edilince uygulama bir süre durdurulmuş ve daha sonra yeni bir değerlendirme modeli ortaya konmuştur. Yeni model 360 derece performans değerlendirme esasına dayalıdır. 360 derece performans değerlendirme sistemi ile değerlendirme sürecine öğrenci ve veliler de dahil edilmiştir. Ancak düzenleme eğitim camiasından, sendikalardan ve sosyal medyadan gelen tepkilerle karşılaşmıştır. Bu doğrultuda araştırmanın amacı, sicil sisteminden performans değerlendirme sistemine geçişe neden ihtiyaç duyulduğu, performans değerlendirme sisteminin sicil sisteminden farklı bir uygulama getirip getirmediği, performans değerlendirmesinin öğretmenleri nasıl etkilediğini incelemektir. Çalışmada belge analizi ve yarı yapılandırılmış görüşme yöntemi kullanılmıştır. Araştırma, İzmir ili ile sınırlandırılmıştır ve Milli Eğitim Bakanlığı özelinde yürütülmüştür. Araştırma güncel gelişmeleri içermesi ve sendikaları kapsaması bakımından önemlidir. Araştırma sonucunda elde edilen verilere göre, öğretmenler çoğunlukla performans değerlendirmesi hakkında olumsuz görüş taşımaktadır. Performans değerlendirme sistemi, sicil sisteminden önemli bir fark yaratmamıştır. Uygulandığı biçimiyle performans değerlendirme sistemi, sicil sisteminin gerisinde kalmıştır.
İSLÂM HUKUKUNUN TEDVİNİYLE İLGİLİ TARTIŞMALAR BAĞLAMINDA MÜSLÜMAN İLİM ADAMLARININ TESPİTLERİ
Authors: KARADAĞ Bekir
Published: April 2020

Müsteşriklerin İslâmi ilimlere yöneldiği ve bu alanda çalışmalar yaptığı son dönemlerde İslâm hukukunun tedvini meselesi ilim muhitlerinde tartışılmaya başlanmıştır. İslâm hukukunun ilk tedvin edilmeye başlandığı dönem hakkında Müslüman ilim adamları ile müsteşrikler arasında farklı görüşlerin olduğu görülmektedir. Müsteşriklerden bazıları İslâm hukukunun tedvin edilmeye başlandığı dönemi hicri ikinci asır olarak kabul ederler. Bu gayretin altında yatan temel sebep, İslâm hukukunun diğer hukuk sistemlerinden etkilendiğine yönelik iddialarını temellendirme çabasıdır. Müsteşriklerin bu iddiaları son yıllarda çalışmalar yapan kimi Müslüman araştırmacılar tarafından çürütülmeye çalışılmıştır. Zira İslâm hukukunun tedvini, Hz. Peygamber devrine kadar uzanmaktadır. Buna karşın bugünkü anlamda fıkhî risâlelerin yazımı sahâbe devrinin sonlarında başlamış olup Emevîler döneminde gelişmiştir. Bu konuda Mustafa A‛zami ve Fuat Sezgin başta olmak üzere birçok Müslüman araştırmacının söz konusu tezi ortaya koyan önemli tespitleri bulunmaktadır. A‛zami ve Sezgin, İslâm’ın ilk dönemlerinde yazılan birçok eserin bulunduğunu ve bunların kitap, mektup ve sahife tarzında olduğunu ileri sürerler. Onlara göre bu eserler sonraki dönemde telif edilen kitapların içinde nakledilmiştir.
MESNEVİLERDE UYGULANAN TEMSİL GETİRME YÖNTEMİNİN EDEBİYAT EĞİTİMİ VE ÖĞRETİMİNDE KULLANILMASI
Authors: İSPİR Meheddin
Published: April 2020

Klasik Türk edebiyatında mesnevi nazım şekli ile pek çok eser kaleme alınmıştır. Bu eserlerde ele alınan konuların işlenişi ve sunuluşunda farklı yöntemler uygulanmıştır. Bu yöntemlerden biri de konunun akışına uygun olarak temsil getirmedir. Temsil misillemede bulunma, örnekleme, bir duruma karşılık gelecek şekilde olayı aktarma anlamlarına gelir. Şair, eserinde bir konuyu anlatırken konunun akışana uygun olarak hikâye bulur ve bu hikâyeyi konuyla bütünleştirir. Seçilen hikâyelerde konunun temel amacı göz önünde bulundurularak hareket edilir. Belirlenen amaç doğrultusunda okuyucuya ders verilir, kıssadan hisse alması sağlanır. Okuyucunun heyecanı harekete geçirilir ve yeni yaklaşımlar kazanması hedeflenir. Böylece şair, işlediği konuya misillemede bulunarak temsil getirmiş olur. Temsil şairin anlatımına açıklık getirdiği gibi konunun akıcılığını sağlamış, sıkıcılığını gidermiş ve okuyucunun konuyu anlaması ve öğrenmesine önemli bir katkı sağlamış olur. Kendini hikâyedeki olay ve kahramanla özdeşleştiren okuyucu gereken dersi alır. Edebiyat eğitimi ve öğretimini kolaylaştırmak ve etkili kılmak için temsil getirme yöntemi yararlı olabilir. Soyut kavram ve anlatımları temsilî hikâyelerle somutlaştırarak açıklığa kavuşturmak gerekir. Hayatın içinden seçilen olaylarla konuya karşılık gelecek şekilde misillemede bulunarak öğrencilerin zihninde ve davranışlarında istendik değişimler elde edilebilir. Mesnevilerde kullanılan temsil getirme yöntemi ilk, orta ve yükseköğretimde dersin işlenişinde ele alınmalı ve kullanılmalıdır. Bu yöntem kullanılırken zengin bir anlatıma sahip olan mesnevilerin içeriği göz önünde bulundurulmalı ve bu eserlerde geçen pek çok hikâye güncellenerek günümüze taşınmalıdır. Öğrencilerin hikâyelerle özdeşleşmesi sağlanarak geçmişten günümüze ve günümüzden geleceğe bir kültür bağı oluşturulmalıdır. Bu çalışmada, temsil getirme yönteminin ne olduğu açıklandı. Klasik Türk şiirindeki mesnevilerde temsil getirme yönteminin ne şekilde işlendiği ve uygulandığı örneklerle ortaya konuldu. Farklı türde ve farklı dönemlerde yazılmış olan eserlerden alıntılar yapılarak yöntemin uygulanışı gösterildi. Yöntemin uygulanılışındaki yaklaşımlar tasnif edildi. Temsil getirme yönteminin eğitim ve öğretimdeki yeri saptandı. Günümüz eğitim ve öğretimine ne gibi katkılar sunabileceği tartışıldı. Bu yöntemin edebiyat eğitimi ve öğretiminde kullanılma biçimi örneklerle gösterildi.
WOLVES IN SHEEP’S CLOTHING: SPOTTING THE DARK TRIAD OF PERSONALITY IN ORGANIZATIONS AND OVERCOMING THE TROUBLES THEY CAUSE
Authors: BİÇER Can
Published: April 2020

﻿The dark personality characteristics mainly refer to socially aversive behaviors and associated with various kinds of interpersonal difficulties, problems and cover potentially destructive behaviors such as aggression, deception, manipulation and exploitation. The Dark Triad of personality is the group of personality traits which includes Narcissism, Machiavellianism and Psychopathy. The maladaptive features of the Dark Triad often deteriorate the work flow and relationships among employees at work. The Dark Triad traits are related with behaviors and features that lead to impaired social relationship functioning including aggressive tendencies, limited empathic abilities, hostility, and deception at workplaces. The Dark Triad traits: Narcissism, Machiavellianism, and Psychopathy are the prominent socially destructive personality traits that simply poison the organizations because these traits might cause serious counterproductive behaviors that may lead to huge hidden costs (e.g., employee burnout, higher employee turnover) for the organizations. In this conceptual study, the Dark Triad of Personality, Narcissism, Machiavellianism, and Psychopathy will be outlined and the behaviors of the employees that show the Dark Triad traits will be focused on thoroughly. In the conclusion section, the recommendations will be made and solutions will be offered in order to reduce and overcome their devastating effects at workplaces.
MUHASEBE MESLEK MENSUPLARININ BAKIŞ AÇILARIYLA LİSELERDE MUHASEBE BECERİ EĞİTİMİ
Authors: CEYHAN İsmail Fatih , ULUTAN Ramazan
Published: April 2020

﻿Uygulamalı meslek
derslerinin öğrencileri iş hayatına hazırlamada önemli bir rolü bulunmaktadır.
Ticaret meslek liselerinde zorunlu olarak uygulanan muhasebe alanı beceri
eğitimi uygulaması muhasebe meslek mensubu adaylarına mesleki gelişim açısından
nitelik kazandıran bir uygulamadır. Bilgi teknolojilerinin sürekli olarak
geliştiği dünyamızda yeterli mesleki deneyim ile okuldan alınan teorik eğitimin
birbirini destekleyerek kariyer gelişimine pozitif katkıda bulunması bakımından
da gereklidir. Alanyazında
öğretmenlerin ve öğrencilerin bakış açılarıyla beceri eğitiminin
değerlendirildiği pek çok araştırma bulunmaktadır. Beceri eğitimi alacak
öğrencilerin işyerindeki eğitmenlerden birtakım beklentileri olduğu gibi,
eğitmenlerin de bu öğrencilerden bazı beklentileri olacaktır. Bu araştırmanın
amacı; muhasebe meslek mensuplarının liselerde beceri eğitimi uygulaması
faaliyetiyle ilgili görüşlerini ortaya çıkararak, beceri eğitiminin kalitesinin
iyileştirilmesine yönelik sonuç ve önerilerle alana katkı sağlamaktır. Bu
çalışmada beceri eğitimi vermiş olan muhasebe meslek mensuplarının, bu eğitim
süreci ile ilgili görüşleri tespit edilmeye çalışılmıştır. Anket, “kişisel ve
mesleki bilgiler”, “çalışma ortamı”, “beceri eğitimi” ve “stajyerlerin
gelecekleri” gibi konuları kapsamaktadır. Sonuç olarak, stajın istenilen
verimlilikte olmadığı, öğrencilerin sektörün beklentilerine cevap veremediği,
müfredatın eksik kaldığı sonuçlarına ulaşılmıştır.