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Experimental and Theoretical Vibrational Spectroscopic Investigations, DFT quantum chemical analysis, Biological activities and Molecular docking on 4,4'& nbsp;-Dimethoxy-2,2'-Bipyridine
Get PDFThe present study describes the torsional potentials, molecular geometry in monomer and dimer forms of purchased 4,4'-dimethoxy-2,2'-bipyridine (Dmobpy). The results of experimental Fourier Transform Infrared (FT-IR) and Raman (FT-RA) spectra were compared with theoretical data. Quantum chemical calculations on the optimized molecular geometries and some properties of molecules have been computed by using density functional theory (B3LYP) with basis set 6-311 ++ G(d,p). Molecular parameters such as bond lengths, bond angles and dihedral angles were compared with X-ray diffraction data. Molecular characteristics like HOMO-LUMO energy, molecular electrostatic potential surface maps, atomic charges, Fukui functions and thermodynamic properties were investigated. This study also includes experimental photoluminescence spectrum of the title molecule. Antimicrobial study was carried out using a compound synthesized against four Gram-positive, four Gram-negative bacterias and two yeasts. We also studied docking protein interactions with the ligand molecule. The detailed studies of the molecule help in understanding structural, physical and chemical properties of further application in field of material technology. (C)& nbsp;2022 Elsevier B.V. All rights reserved
Perceptions of third and fourth year nursing students enrolled in a pediatric nursing course regarding the concept of child abuse: A metaphorical study
Get PDFBackground: Child abuse is an important public health problem as it negatively affects the child's development as well as the child's family and therefore society. Nurses are one of the most important members of the team caring for child abuse victims and are indispensable in terms of child and family education. Objectives: The research was carried out to determine the perceptions of third and fourth year nursing students, who took the Child Health and Diseases Nursing course, about child abuse through metaphor. Design: The research was carried out with the metaphor analysis technique based on the phenomenological method. “Metaphor analysis” is a technique based on the phenomenological research method within the qualitative research methods. Settings: The study was conducted at a state university in Turkey. Participants: While the population of the research consisted of nursing department students in a facility, the sample consisted of third and fourth year nursing students who took the Child Health and Diseases Nursing Course. In the study in which 186 nursing students volunteered to participate, the study was completed with 174 students, since the answers of 12 students did not contain metaphors. 174 students who took the course participated in the research. Methods: The data were collected using the Student Information Form and the metaphor sentence “Child abuse is like … because…” questioning the perceptions of child abuse from June to August 2021. Results: At the time of the research, it was determined that all third and fourth year nursing students who took the Child Health and Diseases Nursing course in the institution had negative metaphors about “child abuse”. The harm caused by child abuse to the child and the future has often been compared to natural disasters and catastrophes. Metaphors produced for the perception of “Child Abuse”; it is grouped under a total of five categories: Disaster, Damage, Never Beginning, Never Been Like Before, and Hunting. Conclusions: Child abuse is a medical, pediatric and public health problem that must be reported. Nursing students' perceptions of the subject are very important, as it is among the duties, responsibilities and roles of nurses. The fact that child abuse is perceived by student nurses as the strong hurting the weak, the irreversible harm, or the fact that something good ends before it begins, reveals the importance of the situation. It clearly reflects the necessity of a course on child abuse in the nursing curriculum. Tweetable abstract: It is important to evaluate the perceptions of child abuse of nursing undergraduate students. @dilek_fatos. © 2022 Elsevier Lt
Non-negative matrix factorization and differential expression analyses identify hub genes linked to progression and prognosis of glioblastoma multiforme
Get PDFOne of the most prevailing primary brain tumors in adult human male is glioblastoma multiforme (GBM), which
is categorized by rapid cellular growth. Even though the combination therapy comprises surgery, chemotherapy,
and adjuvant therapies, the survival rate, on average, is 14.6 months. Glioma stem cells (GSCs) have key roles in
tumorigenesis, progression, and defiance against chemotherapy and radiotherapy. In our study, firstly, the gene
expression dataset GSE124145 was retrieved; the non-negative matrix factorization (NMF) method was applied
on GBM dataset, and differentially expressed genes analysis (DEGs) was performed. After which, overlapping
genes between metagenes and DEGs were detected to examine the Gene Ontology (GO) categories in the biological process (BP) in the stemness of GBM. The common hub genes were used to construct protein–protein interaction (PPI) network and further GO, while Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway was utilized to pinpoint the real hub genes. The analysis of hub genes particular for the same GO categories demonstrated that specific hub genes triggered distinct features of the same biological processes. After utilizing GSE124145 and The Cancer Genome Atlas (TCGA) dataset for survival analysis, we screened five real hub genes: GUCA1A, RFC2, GNG11, MMP19, and NRG1, which are strongly associated with the progression and prognosis of GBM. The DEGs analysis revealed that all real hub genes were overexpressed in GBM and TCGA datasets, which further validates our results. The constructed study of PPI, GO, and KEGG pathway on common hub genes was performed. Finally, the KEGG pathways performed on the top 15 candidate hub genes (including six real hub genes) of the PPI network in the GBM gene expression dataset study found mitogen-activated protein kinase (Mapk) signaling pathway to be the most significant pathway. The rest of the hub genes reviewed throughout the analysis might be favorable targets for diagnosing and treating GBM and lower-grade gliomas
Food Insecurity and Affecting Factors in Households With Children During the COVID-19 Pandemic: A Cross-Sectional Study
Get PDFObjective: The aim of this study was to examine the incidence of food insecurity and affecting factors in households with children in Turkey during the coronavirus disease 2019 (COVID-19) pandemic. Methods: This is a cross-sectional study. The participants were recruited by the snowball sampling method, and the data were collected by means of a link sent to their smartphones through their social media accounts. This study included 211 households with at least 1 child. Results: The study revealed that 21.8% households had food insecurity that was not at the hunger threshold. The monthly income of 80.6% of the households was below the poverty line and monthly income decreased in more than half of the households during the pandemic. Food insecurity increased 2.5 times when the households comprised workers or self-employed individuals (odds ratio [OR] = 2.529; P = 0.002), increased 3 times when the monthly income of the households decreased (OR = 3.131; P = 0.000), and increased 2 times when total monthly income of the household fell below poverty line during the pandemic (OR = 2.001; P = 0.049). Conclusions: It is determined that nearly half the households have food insecurity and that the pandemic poses a risk in terms of food security. We recommend that public health studies should be planned to ensure accessibility to healthy foods
A golden ratio for foramen magnum: an anatomical pilot study
Get PDFBackground: The foramen magnum (FM) is an important landmark because of its close relationship to key structures such as the brainstem and spinal cord, an extension of the medulla oblongata. Because of the similarity in their shape, the existence of a relationship between cranial length and anteroposterior diameter of the FM, and between cranial width and transverse diameter of the FM may reveal the magnificent harmony of the skull and FM. Based on this idea, we investigated the existence of this harmony in skulls that we used in our study. Materials and methods: In this study, 60 adult dry skulls belonging to the Turkish population were examined. The anteroposterior and transverse diameters of the foramen magnum and the length and width of the skull were measured. Measurements were made directly on the skull using a digital sliding calliper. New indices and ratios were applied with those measurements.Results: Our study suggests that FM width and FM length could be estimated by using the cranial length and cranial width measurements in the skull by accepting the mean of these coefficients (4.62) as the golden ratio. The average of the coefficients of cranial width to FM width ratio (4.62 ± 0.35 [95% CI: 4.52–4.70]) and the average of the coefficients of cranial length to the FM length ratio (4.62 ± 0.50 [95% CI: 4.49–4.76]) were found to be equal to each other. In order to check the accuracy of this hypothesis, FM width and FM lengths were estimated with the help of new equations.Conclusions: In the present study, the ratio between the anteroposterior and transverse diameters of both FM and the cranium was estimated at 4.62, indicating a magnificent harmony between cranial and subcranial structures. Withthis ratio, it is easy to estimate FM’s size based on simple cranial measurements. (Folia Morphol 2022; 81, 1: 220–226
Solidification of A356 Alloy Under Different Directions and Magnitudes of Static Electrical Field
Get PDFA356 alloy, which is a commercial Al–Mg–Si alloy, was solidified with different magnitudes (0.42–1.25 kV cm−1) and directions of static electrical fields (E+: positive and E−: negative) to study the influences of E+ and E− on irregular interflake structure and mechanical property of Al–Mg–Si alloy. The direction of E is parallel or antiparallel to the solid–liquid (S–L) interface growth direction. The secondary dendrite arm spacing (λ2), Alα average grain surface area (Sα), sphericity ratio of Si into matrix (fSi) and Brinell hardness (HB) were measured for A356 alloy solidified with different E+ and E− values. The static electrical field force (F) affects the atomic mass flux at the S–L interface during the solidification and thus the microstructure, and physical and mechanical properties of the material are changed with E+ and E−. While the values of λ2, Sα and fSi increase with increasing the value of E−, the HB value decreases with increasing E−. However, the values of λ2, Sα and fSi decrease with increasing the E+ and the HB value increases with increasing E+. The relationships between them were determined with linear regression analysis. Graphic abstract: Optical images of microstructure for the A356 alloy solidified with different directions and magnitudes of static electric fields; (a) 0.0 kV cm−1 (b) 1.25 kV cm−1 (c) − 1.25 kV cm−1.[Figure not available: see fulltext.] © 2021, American Foundry Society
The spin effects on electronic, optical and mechanical properties of new ferromagnetic chalcopyrite: YMnS2
Get PDFIn this study, magnetic and electronic nature, optical behavior, and elasticity properties of YMnS2 compound have been investigated by using density functional theory (DFT). The compound belongs to the chalcopyrite family having tetragonal crystal structure with 122 (I-42d) space group. Firstly, the optimization process has been done for ferromagnetic, antiferromagnetic, and paramagnetic orders to find most stable magnetic order and the formation energies have been determined. Negative formation energies prove that our compound is energetically synthesizable and structurally stable. For this compound, plotted energy change with respect to volume curves show that ferromagnetic order is most stable. It is understood from the electronic band structure obtained with Perdew-Burke-Ernzerhof functional within Generalized Graident Approximation, which has 1.27 eV band gap for spin-up orientation and metallic for spin-down orientation, so overall YMnS2 compound has a half-metallic nature. Moreover, the electronic band structure has been obtained with HSE06 functionals that indicates the half-metallic nature with 3.20 eV band gap in spin-up orientation and metallic nature in spin-down orientation. To understand optical properties, frequency dependent complex dielectric functions have been determined. Then, some optical properties have been investigated using the imaginary and real parts of the dielectric function. In addition to that, YMnS2 compound is mechanically stable according to Born-Huang stability criteria. Also, this new chalcopyrite compound is considered to be ductile, which is important for its use in technological applications. © 2022 Elsevier B.V
The effect of insight, loneliness, and hope levels on medication adherence in patients with schizophrenia
Get PDFPurpose It is important to investigate the negative factors affecting medication compliance to continue the treatment of schizophrenia. Design and Methods In this descriptive and analytical study, the effects of insight, loneliness, and hope levels on medication adherence in 202 patients with schizophrenia were studied. Findings The correlation was positive between medication adherence and insight, negative between medication adherence and loneliness, and no correlation between medication adherence and hope. A 1-point increase in insight scores increased medication adherence 1.226 times and a 1-point increase in loneliness scores decreased medication adherence 0.946 times. Medication adherence was 0.499 times lower in nonsmokers compared to smokers. Practice Implications Further studies on patients with schizophrenia should be conducted to evaluate factors affecting medication adherence and preventing smoking in schizophrenia
Study of Electronic, Optoelectronic and Photonic Properties of NBB Material in Solvent Environments
Get PDFHere, the effects of dimethyl sulfoxide (DMSO), ethanol and tetrahydrofuran (THF) solvents on the electronic, optoelectronic and photonic properties of N-butyl-1H-benzimidazole (NBB) organic material were investigated in detail with experimental measurements' suitable. Quantum chemical calculations including absorbance spectrum, HOMO–LUMO, and OPDOS spectrum were performed with the help of density functional theory and compared with experimental results NBB material has a middle-ultraviolet absorbance spectrum in the range of 248–295 nm for the studied solvents and near-ultraviolet emission spectrum at 311 nm in THF solvent. Similarly, the optical bandgap ranged from 4.16 eV to 4.26 eV and is compatible with both the optoelectronic device technology and the HOMO–LUMO energy gap. It was determined that the electrical conductivity of the material is higher than its optical conductivity. From all the results obtained, it can be concluded that NBB material may be a suitable candidate for optoelectronics and photonics technology in all relevant solvents. © 2022, The Minerals, Metals & Materials Society
First Report of the Synthesis, Characterization, DFT Calculations of the New Oxoethyl Methacrylate and o-Acetamide and Evaluation of Antimicrobial, Antibiofilm and Antioxidant Effect
Get PDFIn this study, 2-chloro-N-(2-methoxyphenyl)acetamide (o-acetamide) and 2-(2-methoxyphenylamino)-2-oxoethyl methacrylate (2MPAEMA), which is unreported in the literature were synthesized and characterized. Characterization of the 2MPAEMA and o-acetamide were performed by elemental analyses, FT-IR, 1H and 13C NMR spectroscopic techniques. Global reactivity descriptors such as HOMO-LUMO gaps and chemical hardness, electronegativity, chemical potential, electrophilicity index, as well as NBO, MEB analyzes were performed at the DFT/B3LYP/6-311++G(d,p) level and interpreted in detail. From the theoretical results, in parallel with the experimental results, it was concluded that the o-acetamide compound had greater stability and lower toxicity than the 2MPAEMA compound. In biological studies, in vitro antioxidant activity was explained by DPPH. Agar-well diffusion effect and disk diffusion method were applied to determine the antimicrobial effect, and the effect on biofilm formation was investigated. The both compounds were found to have the high antifungal (isolated from herbal sources; Trichoderma longibrachiatum, Fusarium solani, Penicillium janthinellum and Mucor plumbeus). But only o-acetamide was found to have the antibacterial activity. The both compounds have a very high scavenging effect on free radicals. There is a need for the development of new nontoxic antimicrobial agents that can be used in agriculture around the world that do not endanger public health. We think that these substances can be used as fungicidal in agriculture. © 2022 Taylor & Francis Group, LLC