Molecular dynamics simulations of liquid nitromethane

A potential energy function with harmonic intramolecular and Lennard-Jones plus Coulombic intermolecular terms was tested in molecular dynamics simulations of liquid nitromethane. Parameter values were adjusted iteratively until satisfactory agreement with density functional pair calculations and experimental data was achieved. The properties computed using the NVT and NPT ensembles were the heat of vaporization, dielectric constant, self-diffusion coefficient, density, heat capacity at constant pressure, pair correlation functions, single molecule and collective dipole moment reorientation times, the vibrational spectrum, and the effect of increasing pressure upon the C−N stretching frequency. Overall, the results were in reasonable accord with experimental results, the greatest discrepancy being for the dielectric constant. It was concluded, on the basis of the reorientation times and the calculated molecular

A Systematic Review: The Prenatal and Postnatal Events Associated with Infant Mortality Rate (IMR)

Infant mortality rate (IMR) is an indication of overall population health, maternal and child health, accessibility and quality of primary health care, and the availability of community resources. The current IMR in the United States is high despite advances made in the medical field. The purpose of our systematic review is to describe and critically appraise research about prenatal events, postnatal events, and increased infant mortality rate and to give nursing practice recommendations to help decrease the rate. We used CINAHL, Medline and PubMed to find 20 research articles. Overall, the research stated that going to prenatal visits had a direct correlation to the outcomes of the infant after delivery, the importance of patient teaching after delivery is imperative to help prevent infant deaths through sudden infant death syndrome (SIDS), and that smoking before, during, or after pregnancy puts both the mother and infant at risk for a multitude of complications including ones that lead to infant death. Limitations across studies included small sample sizes, self-reported data, small population sizes, and government statistics being used to determine causation of death in infants

Controlled release of GAG-binding enhanced transduction (GET) peptides for sustained and highly efficient intracellular delivery

Controlled release systems for therapeutic molecules are vital to allow the sustained local delivery of their activities which direct cell behaviour and enable novel regenerative strategies. Direct programming of cells using exogenously delivered transcription factors can by-pass growth factor signalling but there is still a requirement to deliver such activity spatio-temporally. We previously developed a technology termed GAG-binding enhanced transduction (GET) to efficiently deliver a variety of cargoes intracellularly, using GAG-binding domains which promote cell targeting, and cell penetrating peptides (CPPs) which allow cell entry. Herein we demonstrate that GET system can be used in controlled release systems to mediate sustained intracellular transduction over one week. We assessed the stability and activity of GET peptides in poly(dl-lactic acid-co-glycolic acid) (PLGA) microparticles (MPs) prepared using a S/O/W double emulsion method. Efficient encapsulation (∼65%) and tailored protein release profiles could be achieved, however intracellular transduction was significantly inhibited post-release. To retain GET peptide activity we optimized a strategy of co-encapsulation of l-Histidine, which may form a complex with the PLGA degradation products under acidic conditions. Simulations of the polymer microclimate showed that hydrolytic acidic PLGA degradation products directly inhibited GET peptide transduction activity, and use of l-Histidine significantly enhanced released protein delivery. The ability to control the intracellular transduction of functional proteins into cells will facilitate new localized delivery methods and allow approaches to direct cellular behaviour for many regenerative medicine applications

A comparison of two different software packages for the analysis of body composition using computed tomography images

Objectives: Body composition analysis from computed tomography (CT) imaging has become widespread. However, the methodology used is far from established. Two main software packages are in common usage for body composition analysis, with results used interchangeably. However, the equivalence of these has not been well established. The aim of this study was to compare the results of body composition analysis performed using the two software packages to assess their equivalence. Methods: Tri-phasic abdominal CT scans from 50 patients were analysed for a range of body composition measures at the third vertebral level using OsiriX (v7.5.1, Pixmeo, Switzerland) and SliceOmatic (v5.0, TomoVision, Montreal, Canada) software packages. Measures analysed were skeletal muscle index (SMI), fat mass (FM), fat free mass (FFM) and mean skeletal muscle Hounsfield Units (SMHU). Results: The overall mean SMI calculated using the two software packages was significantly different (SliceOmatic 51.33 vs. OsiriX 53.77, p<0.0001), and this difference remained significant for non-contrast and arterial scans. When FM and FFM were considered, again the results were significantly different (SliceOmatic 33.7kg vs. OsiriX 33.1kg, p<0.0001; SliceOmatic 52.1kg vs. OsiriX 54.2kg, p<0.0001, respectively), and this difference remained for all phases of CT. Finally, when mean SMHU was analysed, this was also significantly different (SliceOmatic 32.7 HU vs. OsiriX 33.1 HU, p=0.046). Conclusions: All four body composition measures were statistically significantly different by the software package used for analysis, however the clinical significance of these differences is doubtful. Nevertheless, the same software package should be utilised if serial measurements are being performed

Computer Tomography-Based Psoas Skeletal Muscle Area and Radiodensity are Poor Sentinels for Whole L3 Skeletal Muscle Values

Background and aimsComputed tomography (CT)-based measurement of skeletal muscle cross-sectional area (CSA) and Hounsfield unit (HU) radiodensity are used to assess the presence of sarcopenia and myosteatosis, respectively. The validated CT-based technique involves analysis of skeletal muscle at the third lumbar vertebral (L3) level. Recently there has been increasing interest in the use of psoas muscle alone as a sentinel. However, this technique has not been extensively investigated or compared with the previous validated standard approach.MethodsPortovenous phase CT images at the L3 level were identified retrospectively from a single institution in 150 patients who had non-emergency scans and were analysed by a single assessor using SliceOmatic software v5.0 (TomoVision, Canada). Manual segmentation based upon validated HU thresholds for skeletal muscle density was performed for all skeletal muscle, as well as the individual muscle groups. The muscle CSA and mean radiodensity of each group were compared against the whole L3 slice values.ResultsWhen compared with whole L3 slice CSA, anterior abdominal wall CSA had the strongest correlation (r = 0.9315, p < 0.0001) followed by paravertebral (r = 0.8948, p < 0.0001), then psoas muscle (r = 0.7041, p < 0.0001). The mean ± SD density of the psoas muscle (42 ± 8.4 HU) was significantly higher than the whole slice radiodensity (32.3 ± 9.5 HU, p < 0.0001), with paravertebral radiodensity being a more accurate estimation (34.5 ± 10.8 HU). There was a significant difference in the prevalence of myosteatosis when the density measured from the psoas was compared with that of the whole L3 skeletal muscle (27.7% vs. 66.0%, p < 0.0001).ConclusionWhole L3 slice CSA correlated positively with psoas muscle CSA but was subject to wide variability in results. Psoas muscle radiodensity was significantly greater than whole L3 slice density and resulted in underestimation of the prevalence of myosteatosis. Given the lack of equivalence from individual muscle groups, we recommend that further work be undertaken to investigate which muscle group, or indeed whether the gold standard of whole L3 skeletal muscle, provides the best correlation with clinical outcomes

Electrospun formulations of acyclovir, ciprofloxacin and cyanocobalamin for ocular drug delivery

Two series of fibers containing the active ingredients acyclovir, ciprofloxacin and cyanocobalamin, and combinations of these drugs, were prepared by electrospinning. One set used the hydrophilic poly(vinylpyrrolidone) (PVP) as the filament-forming polymer, while the other used the slow-dissolving poly(ε-caprolactone) (PCL). The fibers were found to have cylindrical morphologies, although there was evidence for solvent occlusion with the PVP systems and for some drug particles in the PCL case. The active ingredients were generally present in the amorphous physical form in the case of PVP, but evidence of crystallinity was observed with PCL. The existence of intermolecular interactions between the drugs and polymers was proven using simple molecular modeling calculations. Drug release from the various fibers was tested in a validated in vitro outflow model of the eye, and the fiber formulations found to be capable of extending drug release. We thus conclude that electrospun matrices such as those prepared in this work have potential for use as intravitreal implants

Nicotine metal complexes: synthesis, characterization and bioactivities of some main group and some transition metals

A number of some main group and transition metal nicotine complexes were synthesized and fully characterized using detailed structural and spectroscopic analysis techniques such as elemental analysis, molar conductivities, magnetic susceptibilities, IR, Raman and NMR techniques. Moreover, scanning electron micrographs and thermogravimetric analyses were also done. Cytotoxic activities of the binary nicotine metal complexes were tested and evaluated against HepG2 (human hepatocellular carcinoma), HPC3 (human prostate cancer), and HCT116 (human colorectal carcinoma) tumor cell lines. The antioxidant activities were examined by free radical scavenging assay. The antimicrobial activities of the synthesized complexes were evaluated against Escherichia coli (gram-negative) and Staphylococcus aureus (gram-positive) microbes. The relationship between the chemical structure of the synthesized complexes and their biological influence as antimicrobial drugs was studied and evaluated. &nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; KEY WORDS: Nicotine metal complexes, Cytotoxicity, Antioxidant, Antimicrobial &nbsp; Bull. Chem. Soc. Ethiop. 2020, 34(3), 501-521. DOI: https://dx.doi.org/10.4314/bcse.v34i3.

Raman spectra of copper, cobalt, and nickel complexes of nicotinic acid: Equilibrium studies

This article summarizes the protonation and complexation equilibrium constants of nicotinic acid (NA) using different analytical techniques and software’s. Additionally, Raman, IR, and NMR spectra were done for nicotinic acid ligand and for its solid complexes with copper(II), cobalt(II) and nickel(II) metal ions.               KEY WORDS: Nicotinic acid, Potentiometry, Spectrometry, Equilibrium constants Bull. Chem. Soc. Ethiop. 2018, 32(3), 459-467.DOI: https://dx.doi.org/10.4314/bcse.v32i3.

Consumption of Whole Grains, Refined Cereals and Legumes and its Association with Colorectal Cancer among Jordanians

Background The role of whole grains, refined cereals, and legumes in preventing or initiating colorectal cancer (CRC) is still uncertain. The aim of this study is to examine the possible association between the consumption of whole grains, refined cereals, and legumes and the risk of developing CRC among Jordanian population. Methods A validated food frequency questionnaire was used to collect dietary data with regard to intake of whole grains, refined cereals, and legumes. A total of 220 diagnosed CRC participants and 281 CRC-free control participants matched by age, gender, occupation, and marital status were recruited. Logistic regression was used to estimate the odds of developing CRC in relation to the consumption of different types of whole grains, refined cereals, and legumes. Results The odds ratio (OR) for developing CRC among cases consumed refined wheat bread at all meals was 3.1 compared with controls (95% CI: 1.2-7.9, P-Trend = 0.001); whereas the OR associated with whole wheat bread was 0.44 (95% CI: 0.22-0.92, P-Trend = 0.001). The statistical evaluation for daily consumption of rice suggested a direct association with the risk of developing CRC, OR = 3.0 (95% CI: 0.27-33.4, P-Trend = 0.020). Weekly consumption of macaroni was associated with CRC with OR of 2.4 (95% CI: 1.1-5.3, P-Trend = 0.001). The consumption of corn, bulgur, lentils, and peas suggested a protective trend, although the trend was not statistically significant. Conclusion This study provides additional indicators of the protective role of whole grains and suggests a direct association between consumption of refined grains and higher possibility for developing CRC.Higher Council of Science and Technology-Jorda

RBM6 splicing factor promotes homologous recombination repair of double-strand breaks and modulates sensitivity to chemotherapeutic drugs

RNA-binding proteins regulate mRNA processing and translation and are often aberrantly expressed in cancer. The RNA-binding motif protein 6, RBM6, is a known alternative splicing factor that harbors tumor suppressor activity and is frequently mutated in human cancer. Here, we identify RBM6 as a novel regulator of homologous recombination (HR) repair of DNA double-strand breaks (DSBs). Mechanistically, we show that RBM6 regulates alternative splicing-coupled nonstop-decay of a positive HR regulator, Fe65/APBB1. RBM6 knockdown leads to a severe reduction in Fe65 protein levels and consequently impairs HR of DSBs. Accordingly, RBM6-deficient cancer cells are vulnerable to ATM and PARP inhibition and show remarkable sensitivity to cisplatin. Concordantly, cisplatin administration inhibits the growth of breast tumor devoid of RBM6 in mouse xenograft model. Furthermore, we observe that RBM6 protein is significantly lost in metastatic breast tumors compared with primary tumors, thus suggesting RBM6 as a potential therapeutic target of advanced breast cancer. Collectively, our results elucidate the link between the multifaceted roles of RBM6 in regulating alternative splicing and HR of DSBs that may contribute to tumorigenesis, and pave the way for new avenues of therapy for RBM6-deficient tumors