Preparation, spectroscopic and thermal studies on the zinc(II), cadmium(II), tin(II), lead(II) and antimony(III) creatinine complexes

ABSTRACT. Zinc(II), cadmium(II), tin(II), lead(II) and antimony(III) complexes of creatinine with the composition of [M(creat)2Xn].xH2O, (X = Cl or NO3; n = 2-6) were prepared. The complexes were characterized by analytical and spectral methods. The analysis of FT-IR and Raman spectra helps to understand the coordination properties of the creatinine ligand and to determine the probable structure of the complexes. The shift in the resonances of cyclic NH proton in the 1H NMR when compared to the ligand indicated that cyclic nitrogen coordinates. Conductivity measurements in DMSO suggested that the complexes are non-electrolytes. Thermal decomposition behavior of the complexes was also discussed.   KEY WORDS: Creatinine, TGA/DTA, Metal complexation, Raman spectroscopy   Bull. Chem. Soc. Ethiop. 2022, 36(4), 831-842.                                                              DOI: https://dx.doi.org/10.4314/bcse.v36i4.

Synthesis and spectroscopic characterizations of manganese(II), iron(III), copper(II) and zinc(II) hydrazine complexes as catalytic activity agents

ABSTRACT. This article deals with the preparation and coordination of NH2—NH2 hydrazine molecule compounds. The hydrazine sulfate complexes of Mn(II), Fe(III), Cu(II), and Zn(II) were prepared. These complexes were characterized by elemental, infrared, conduction, electron absorption spectroscopy, magnetic susceptibility, thermogravimetric analyses, X-ray powder diffraction (XRD) patterns and atomic force microscopy (AFM) studies. The magnetic measurements were confirmed that the Mn(II), Fe(III), Cu(II), and Zn(II) hydrazine complexes have an octahedral geometric structure. Thermogravimetric and its differential thermogravimetric analysis referred that all complexes passed through two-to-three thermal degradation steps with solid metal sulfate as a residual product. The infrared spectra inferred that the NH2—NH2 ligand forms complexes through nitrogen atoms of the—NH2 moiety, while the elemental analysis indicates [M(NH2—NH2)3]SO4 (where M = Mn(II), Cu(II), and Zn(II)) while the iron(III) complexes have the [Fe2(NH2—NH2)4(SO4)2]SO4 formula of coordination compounds, NH2—NH2 acts as a double bond. Both XRD and AFM analysis deduced that the synthesized hydrazine metal complexes were found to be in nano scale range 10—30 nm.                 KEY WORDS: Hydrazine, FTIR, AFM, XRD, Transition metals Bull. Chem. Soc. Ethiop. 2022, 36(1), 33-44.                                                                    DOI:   https://dx.doi.org/10.4314/bcse.v36i1.4                                                    &nbsp

Four new tin(II), uranyl(II), vanadyl(II), and zirconyl(II) alloxan biomolecule complexes: synthesis, spectroscopic and thermal characterizations

ABSTRACT. The alloxan as a biomolecule ligand has been utilized to synthesize thermodynamically and kinetically stabilized four new tin(II), uranyl(II), vanadyl(II), and zirconyl(II) complexes. In the complexes, tin(II) ion present is in tetrahedral arrangement, zirconyl and vanadyl(II) ions present are in square pyramid feature but uranyl(II) ion present is in octahedral arrangement and all are coordinated by two bidentate alloxan ligand in complexes. The synthesized alloxan ligand coordinate with central metal(II) ion through oxygen in position C2=O and the nitrogen in position N1 developing a 4-membered chelate ring. Synthesized Sn(II), UO2(II), VO(II), and ZrO(II) complexes via bidentate ligand have been accurately described by various spectroscopic techniques like elemental analysis (C, H, N, metal), conductivity measurements, FT-IR, UV-Vis, 1H-NMR, and TGA. The kinetic thermodynamic parameters such as: E*, ΔH*, ΔS* and ΔG* were calculated using Coats and Redfern and Horowitz and Metzger equations.   KEY WORDS: Alloxan, Metal ions, Spectroscopy, Ligand, Coordination, Thermogravimetry   Bull. Chem. Soc. Ethiop. 2022, 36(2), 373-385.    DOI: https://dx.doi.org/10.4314/bcse.v36i2.11                                                          &nbsp

Synthesis, spectroscopic characterizations and DFT studies on the metal complexes of azathioprine immunosuppressive drug

ABSTRACT. A complex of the immunosuppressive drug azathioprine with Cr(II), Mn(II), Fe(II), Zn(II), Cu(II), Ni(II), and Co(II) were synthesized and characterized through spectroscopic and thermal studies. The infrared spectra show the coordination of azathioprine via N(9) to the metal, also, the range around 640–650 cm−1 remains unchanged in the complexes, indicating the possibility that the ether group may not be involved in the binding. Thermogravimetric analysis (TG), thermogravimetric derivational analysis (DTG), and differential thermogravimetric analysis (DTA) have been studied in the temperature range from 0 °C to 1000 °C. The study of pyrolysis showed that all complexes decompose in more than one step and that the final decomposition product is metal oxide. The DFT (density functional theory) with B3LYP/6-31G++ level of theory was used to study the optimized geometry, HOMO→LUMO energy gap, and molecular electrostatic potential map of azathioprine before and after deprotonation.                 KEY WORDS: Azathioprine, Spectral study, Thermal study, Decomposition products, DFT Bull. Chem. Soc. Ethiop. 2022, 36(1), 73-84.                                                                   DOI: https://dx.doi.org/10.4314/bcse.v36i1.

On the Generation, Structure, and Semantics of Grammar Patterns in Source Code Identifiers

Identifier names are the atoms of program comprehension. Weak identifier names decrease developer productivity and degrade the performance of automated approaches that leverage identifier names in source code analysis; threatening many of the advantages which stand to be gained from advances in artificial intelligence and machine learning. Therefore, it is vital to support developers in naming and renaming identifiers. In this paper, we extend our prior work, which studies the primary method through which names evolve: rename refactorings. In our prior work, we contextualize rename changes by examining commit messages and other refactorings. In this extension, we further consider data type changes which co-occur with these renames, with a goal of understanding how data type changes influence the structure and semantics of renames. In the long term, the outcomes of this study will be used to support research into: (1) recommending when a rename should be applied, (2) recommending how to rename an identifier, and (3) developing a model that describes how developers mentally synergize names using domain and project knowledge. We provide insights into how our data can support rename recommendation and analysis in the future, and reflect on the significant challenges, highlighted by our study, for future research in recommending renames

Efficient adsorption of Rhodamine B using a composite of Fe3O4@zif-8: Synthesis, characterization, modeling analysis, statistical physics and mechanism of interaction

ABSTRACT. The utilization of a metal organic framework (ZIF-8) modified by Fe3O4 nanoparticles was used to accomplish adsorption of Rhodamine B (RB) from aqueous solutions. SEM, XRD, IR, and BET analyses were all used to characterize the composite (Fe3O4@ZIF-8). The surface area of this adsorbent was 478.4 m2/g. X-Ray diffraction spectroscopy was used to detect surface modification utilizing electron microscopy (SEM) scanning with 48 nm in diameter average particle size according to a statistical physics method. Fe3O4@ZIF-8 appears to have dispersive interactions and pore characteristics, according to quantum chemistry simulations. On the adsorption of RB, the influences of contact time, adsorbent quantity, dye concentration, and temperature were studied. The Langmuir and Freundlich adsorption isotherm models were used to study the adsorption isotherms. Anticipated overall adsorption potential was 647.5 mg/g, with a zero-charge point (pHPZC) of 4.3. The adsorption isotherm was fitted using Langmuir whereas pseudo second order was used to match the kinetics. Energy of adsorption (Ea) is 28.7 kJ/mol, indicating a chemisorption phase. The adsorption process is endothermic and unpredictable, according to thermodynamic experiments. It was also looked into using ethanol as a solvent in the desorption of deposited cationic dye.   KEY WORDS: Fe3O4@ZIF-8, Rhodamine B, Adsorption models, Thermodynamics   Bull. Chem. Soc. Ethiop. 2023, 37(1), 211-229.                                                                DOI: https://dx.doi.org/10.4314/bcse.v37i1.17                                                     &nbsp

An Ensemble Approach for Annotating Source Code Identifiers with Part-of-speech Tags

This paper presents an ensemble part-of-speech tagging approach for source code identifiers. Ensemble tagging is a technique that uses machine-learning and the output from multiple part-of-speech taggers to annotate natural language text at a higher quality than the part-of-speech taggers are able to obtain independently. Our ensemble uses three state-of-the-art part-of-speech taggers: SWUM, POSSE, and Stanford. We study the quality of the ensemble\u27s annotations on five different types of identifier names: function, class, attribute, parameter, and declaration statement at the level of both individual words and full identifier names. We also study and discuss the weaknesses of our tagger to promote the future amelioration of these problems through further research. Our results show that the ensemble achieves 75\% accuracy at the identifier level and 84-86\% accuracy at the word level. This is an increase of +17\% points at the identifier level from the closest independent part-of-speech tagger

Functional Outcomes of Patients with Primary Brain Tumors Undergoing Inpatient Rehabilitation at a Tertiary Care Rehabilitation Facility in Saudi Arabia

Rehabilitation services play a crucial role in improving the functionality and quality of life of individuals with a brain tumor; however, outcomes of inpatient rehabilitation based on tumor characteristics are not well known in the literature. This study was carried out to evaluate the effects of tumor characteristics on functional outcomes. A retrospective chart review was conducted for all adults with a diagnosis of primary brain tumor admitted for IPR between January 2014 and December 2019. Information was collected regarding demographics, characteristics of primary brain tumors, length of stay (LOS) and Functional Independence Measurement (FIM) scores. There were 46 patients, with the majority being male. The most common brain tumors were glioblastoma multiforme and meningioma. The mean LOS was 47.93 ± 26.40 days and the mean FIM gain was 78 ± 14. The type, grade and location of primary brain tumors did not show a significant correlation with the length of stay and functional gains during inpatient rehabilitation. There was a positive correlation between the FIM at admission and discharge, and a significant inverse correlation between the FIM score at admission and LOS. In-patient rehabilitation improved the functional outcomes in adult patients with primary brain tumors. Strategies to incorporate IPR in the care continuum of patients with brain tumors need to be adapted to improve regional services.This research received no external funding and the APC was funded by the Research Center, King Fahad Medical City, Riyadh

Molecular and neurological characterizations of three Saudi families with lipoid proteinosis

<p>Abstract</p> <p>Background</p> <p>Lipoid proteinosis is a rare autosomal recessive disease characterized by cutaneous and mucosal lesions and hoarseness appearing in early childhood. It is caused by homozygous or compound heterozygous mutations in the <it>ECM1 </it>gene. The disease is largely uncharacterized in Arab population and the mutation(s) spectrum in the Arab population is largely unknown. We report the neurologic and neuroradiologic characteristics and <it>ECM1 </it>gene mutations of seven individuals with lipoid proteinosis (LP) from three unrelated consanguineous families.</p> <p>Methods</p> <p>Clinical, neurologic, and neuro-ophthalmologic examinations; skin histopathology; brain CT and MRI; and sequencing of the full<it>ECM1 </it>gene.</p> <p>Results</p> <p>All seven affected individuals had skin scarring and hoarseness from early childhood. The two children in Family 1 had worse skin involvement and worse hoarseness than affected children of Families 2 and 3. Both children in Family 1 were modestly mentally retarded, and one had typical calcifications of the amygdalae on CT scan. Affected individuals in Families 2 and 3 had no grossneurologic, neurodevelopmental, or neuroimaging abnormalities. Skin histopathology was compatible with LP in all three families. Sequencing the full coding region of <it>ECM1 </it>gene revealed two novel mutationsin Family 1 (c.1300-1301delAA) and Family 2 (p.Cys269Tyr) and in Family 3 a previously described 1163 bp deletion starting 34 bp into intron 8.</p> <p>Conclusions</p> <p>These individuals illustrate the neurologic spectrum of LP, including variable mental retardation, personality changes, and mesial temporal calcificationand imply that significant neurologic involvement may be somewhat less common than previously thought. The cause of neurologic abnormalities was not clear from either neuroimaging or from what is known about <it>ECM1 </it>function. The severity of dermatologic abnormalities and hoarseness generally correlated with neurologic abnormalities, with Family 1 being somewhat more affected in all spheres than the other two families. Nevertheless, phenotype-genotype correlation was not obvious, possibly because of difficulty quantifying the neurologic phenotype and because of genetic complexity.</p

The socioeconomic burden of spinal muscular atrophy in Saudi Arabia: a cross-sectional pilot study

BackgroundSpinal muscular atrophy (SMA) is a rare debilitating condition with a significant burden for patients and society. However, little is known about how it affects Saudi Arabia's population. The socioeconomic and medical characteristics of affected SMA patients and their caregivers are lacking.PurposeThis study aimed to describe the socioeconomic and medical characteristics of SMA patients and caregivers in Saudi Arabia.Patients and methodsA cross-sectional questionnaire-based study was conducted using snowball sampling. Assessment tools including EuroQol (EQ-5D-5L) and visual analog scale (EQ-VAS), Generalized Anxiety Disorder 7-item (GAD-7), Patient Health Questionnaire (PHQ-9), and Costs for Patients Questionnaire (CoPaQ) were used to assess the quality of life (QoL), anxiety, depression, and out-of-pocket expenditures.ResultsSixty-four caregivers of SMA patients participated. Type I patients had higher sibling concordance, ICU hospitalization, and mechanical support needs. Type III patients had better QoL. Type I patients' caregivers had higher depression scores. Type III patients' caregivers had higher out-of-pocket expenditures. Forty-eight percent received supportive care, while others received SMA approved therapies.ConclusionSMA imposes a significant socioeconomic burden on patients and caregivers, requiring more attention from the healthcare system. Access to innovative therapies varied across SMA types. Pre-marital screening and early detection are crucial to reduce disease incidence and ensure timely treatment