Introducing a new exchange functional by altering the electron density's ionization dependency in density functional theory.

Each of the exchange-correlation functionals in the density functional theory has been customized to particular systems or elements and has unique advantages and disadvantages. In one of the most recent research on exchange-correlation functionals, Chachiyo et al. present a relationship for exchange-correlation functional by assuming the simplest form of electron density. Their utilized electron density causes a systematic inaccuracy in the energy of the molecules since it does not fully account for the variation of the ionization energy for different atoms. We offer a novel relationship for exchange functional that improves the precision of the energy calculations for molecules by using the basic assumptions of the Chachiyo approach and correcting the electron density. Our density is directly related to the atom's ionization energy. Our suggested functional was implemented for 56 molecules composed of atoms from the first, second, and third rows of the periodic table using Siam Quantum package. We discussed about the role of our functional on the reducing the computation error of dipole moment along with total, bonding and zero point energies. We also increased the portion of core electrons to improve the accuracy of the results.

Ascariasis in common bile duct resulting in a subhepatic abscess.

BACKGROUND: Biliary system ascariasis can be a rare cause of acute abdomen. PATIENT REPORT: A 70-year-old woman presented with abdominal pain for two weeks. She complained of a right upper quadrant (RUQ) pain, intermittent vomiting and weight loss. Physical examination showed RUQ and epigastric tenderness without rebound tenderness or guarding. Laboratory finding exhibited leukocytosis and mildly elevated liver enzymes. RESULTS: Abdominal sonography showed distended gallbladder and a tubular lesion inside the common bile duct (CBD) in favor of a parasitic lesion. A large ascaris roundworm and blood clots were extracted from the CBD by endoscopic retrograde cholangiopancreatography and sphincterotomy. After 7 days, the disease process was complicated with a subhepatic abscess formation which was managed conservatively. Finally, the patient was discharged home in fair condition after 12 days of hospitalization. CONCLUSIONS: Ascariasis should be considered in endemic areas and early endoscopic intervention and medical therapy can be effective for extrahepatic involvement.

Higher incidence of HCV in females compared to males who inject drugs: A systematic review and meta-analysis.

Women who inject drugs have been shown to have higher incidence of HIV and risk behaviours than men, but there are conflicting reports about hepatitis C virus (HCV) incidence. We systematically reviewed the literature to examine the female-to-male (F:M) HCV incidence in female and male persons who inject drugs (PWID), and also to explore the heterogeneity (i.e. methodological diversity) in these differences. We searched PubMed and EMBASE for studies published between 1989 and March 2015 for research that reported incidence of HCV infection by sex or HCV incidence F:M rate ratio. A total of 28 studies, which enrolled 9325 PWID, were included. The overall pooled HCV incidence rate (per 100 person-years observation) was 20.36 (95% CI: 13.86, 29.90) and 15.20 (95% CI: 10.52, 21.97) in females and males, respectively. F:M ratio was 1.36:1 (95% CI: 1.13, 1.64) with substantial heterogeneity (I-squared=71.6%). The F:M ratio varied by geographic location from 4.0 (95% CI: 1.80, 8.89) in China to 1.17 (95% CI: 0.95, 1.43) in the U.S. In studies which recruited participants from community settings, the F:M ratio was 1.24 (95% CI: 1.03, 1.48), which was lower than that reported in the clinical settings (1.72, 95% CI: 0.86, 3.45). The number of studies included provided sufficient statistical power to detect sex differences in this analysis. Our findings raise questions and concerns regarding sex differences with respect to the risk of HCV. Both behavioural and biological studies are needed to investigate causes and potential mechanisms as well as sex-specific prevention approaches to HCV infection.

Synthesis, characterization and biological evaluation of novel α, ß unsaturated amides.

Three derivatives of α,ß unsaturated amides have been successfully synthesized via Ugi-four component (U-4CR) reaction. The interactions of the amides with calf thymus deoxyribonucleic acid (ct-DNA) have been investigated in the Tris-HCl buffer (pH=7.4) using viscometric, spectroscopic, thermal denaturation studies, and also molecular docking. By UV-Vis absorption spectroscopy studies, adding CT-DNA to the compound solution caused the hypochromism indicates that there are interactions between the compounds and DNA base pairs. In competitive fluorescence with methylene blue as an intercalator probe, adding compounds to DNA-MB solution caused an increase in emission spectra of the complex. This could be because of compound replacing, with similar binding mode of MB, between the DNA base pairs due to release of bonded MB molecules from DNA-MB complex. Thermal denaturation studies and viscometric experiments also indicated that all three investigated compounds bind to CT-DNA by non-classical intercalation mode. Additionally, molecular docking technique predicted partial intercalation binding mode for the compounds. Also, the highest binding energy was obtained for compound 5a. These results are in agreement with results obtained by empirical methods.

Sonosynthesis of an Ag/AgBr/Graphene-oxide nanocomposite as a solar photocatalyst for efficient degradation of methyl orange.

In this study, a new method has developed for the synthesis of Ag/AgBr/Graphene-oxide (Ag/AgBr/GO) nanocomposite with high adsorption capacity and high photocatalytic activity in degradation of methyl orange (MO). In this method, ultrasound was applied in the synthesis and it was facilitated the process. The samples prepared under ultrasound were shown as Ag/AgBr/GO-U, and the samples under conventional method as Ag/AgBr/GO-C. The results of FT-IR, XRD, Raman, DRS and SEM confirmed the structure of the nanocomposites very well. Ultrasound played a key role in the formation of nanocomposite with smaller size of GO sheets and particles. Different amount of GO was used in the nanocomposite composition and their photocatalytic activities were compared. The MO in solution was completely degraded in 15 min, 30 min, and 45 min with Ag/AgBr/GO-U-1 that contained 1 mg mL(-1) GO, Ag/AgBr/GO-U-0.5 that contained 0.5 mg mL(-1) GO and Ag/AgBr/GO-C-0.5 that contained 0.5 mg mL(-1) GO, respectively. The chemical oxygen demand (COD) measurements displayed a complete mineralization in 30 min for Ag/AgBr/GO-U-0.5. The data obtained from the degradation experiments were fitted to the first-order kinetics and the adsorption obeyed the Langmuir model. The nanocatalyst did not exhibit significant loss of activity even after four cycles of successive uses. To determine the mechanism of photocatalytic degradation of MO, different scavengers were used. Based on the results, the superoxide radical, hydroxyl radical and hole had a key role in the degradation process. The Ag/AgBr/GO-U-1 nanocomposite exhibited the highest photocatalytic activity due to its high adsorption capacity and enhanced charge transfer.

Oral delivery of nanoparticles containing anticancer SN38 and hSET1 antisense for dual therapy of colon cancer.

An oral delivery system intended for treatment of colon cancer in HT29 cancerous cells was investigated by encapsulating hSET1 antisense and SN38 anticancer in nanoparticles based on cysteine trimethyl chitosan (cysTMC) and carboxymethyl dextran (CMD). Studies have shown hSET1 as the main type of histone methyltransferase (HMT) complex, is significantly overexpressed in malignant cells. In this study, hSET1 antisense was employed to inhibit gene expression. Additionally, SN38 was incorporated into nanoparticles to enhance the efficiency of the system by inhibition of topoisomerase 1. CysTMC was synthetized and characterized by (1)H NMR and FTIR. Nanoparticles were prepared through complexation of CMD and cysTMC. Particle size and surface charge was 100-150 nm and 17-21 mV respectively with drug content of around 2.6%. Gel electrophoresis assay proved the stability of antisense in simulated gastric and intestinal fluids. Nanoparticles showed high mucoadhesion and glutathione responsive release. Cellular uptake was observed by confocal microscopy and quantified by flow cytometry. Cytotoxicity of NPs was assessed using MTT assay. Results showed hSET1/SN38 nanoparticles had significantly higher cytotoxicity against HT29 cells compared with nanoparticles containing SN38, free SN38 or naked hSET1. Therefore, present system could be considered an effective combination therapy of highly hydrophobic SN38 and hSET1.

Systematic review of molecular mechanism of action of negative-pressure wound therapy.

BACKGROUND: Negative-pressure wound therapy (NPWT) promotes angiogenesis and granulation, in part by strain-induced production of growth factors and cytokines. As their expression profiles are being unravelled, it is pertinent to consider the mode of action of NPWT at the molecular level. METHODS: MEDLINE (January 1997 to present), Embase (January 1997 to present), PubMed (no time limit), the Cochrane Database of Systematic Reviews and the Cochrane Controlled Trials Register were searched for articles that evaluated the influence of NPWT on growth factor expression quantitatively. RESULTS: Sixteen studies met the inclusion criteria. Tumour necrosis factor expression was reduced in acute and chronic wounds, whereas expression of interleukin (IL) 1ß was reduced in acute wounds only. Systemic IL-10 and local IL-8 expression were increased by NPWT. Expression of vascular endothelial growth factor, fibroblast growth factor 2, transforming growth factor ß and platelet-derived growth factor was increased, consistent with mechanoreceptor and chemoreceptor transduction in response to stress and hypoxia. Matrix metalloproteinase-1, -2, -9 and -13 expression was reduced but there was no effect on their enzymatic inhibitor, tissue inhibitor of metalloproteinase 1. CONCLUSION: Cytokine and growth factor expression profiles under NPWT suggest that promotion of wound healing occurs by modulation of cytokines to an anti-inflammatory profile, and mechanoreceptor and chemoreceptor-mediated cell signalling, culminating in angiogenesis, extracellular matrix remodelling and deposition of granulation tissue. This provides a molecular basis for understanding NPWT.

Facile and fast synthesis of graphene oxide nanosheets via bath ultrasonic irradiation.

For the first time, this work reports a facile sonochemical route in the synthesis of graphene oxide nanosheets (GO) via oxidation of graphite (G). The synthesis of GO was carried out in a fast way under ultrasonic bath irradiation (GO-U). In comparison, the synthesis of GO via classical method (GO-C) was done under the same conditions as ultrasonic method. The products were completely different and the oxidation did not happen the same as way as ultrasonic method. Furthermore, GO was synthesized based on classical approach that most commonly used (GO-C'), not under the same conditions as ultrasonic method. The GO sheets were characterized using UV-Vis, Fourier transform infrared (FT-IR), X-ray diffraction (XRD), transmission electron microscope (TEM), thermal gravimetry (TG), and Raman spectroscopy techniques. The XRD confirms that the spaces between GO-U and GO-C' sheets were higher than graphite. Also, XRD indicated that the GO-U has fewer sheets rather than GO-C'. The TEM observations were confirmed the synthesis of nanosheets. The UV-Vis results were shown the absorption peaks at 230nm for GO-U and GO-C', at 245nm for GO-C, and at 255nm for G. The blue shift in GO-U with respect to G and GO-C can be interpreted based on the higher character of sp(3)/sp(2) in GO-U than G and GO-C. The FT-IR presents the oxygenated functional groups on graphene oxide sheets. A reduction in size of the in-plane sp(2) domains was observed by Raman spectrum. The BET analysis for G, GO-U and GO-C' confirmed that GO-U has a highest specific surface area among all the samples. Therefore, the ultrasonic bath method even with low intensity has a fundamental role in the synthesis of graphene oxide nanosheets and it is relatively fast, simple, cost-effective and efficient as compared to the classical method.

Multimodality imaging of primary CNS lymphoma in immunocompetent patients.

Primary central nervous system lymphoma (PCNSL) belongs to the group of extranodal non-Hodgkin's lymphoma, and the management of the disease is radically different from other central nervous system neoplasms. Owing to its varied appearance on imaging, diagnosis of PCNSL can be challenging. The purpose of this pictorial review is to depict the brain findings of PCNSL during initial diagnosis in immunocompetent individuals. Multimodal imaging integrating advanced sequences can facilitate differentiation of PCNSL from other CNS neoplasms.

Effects of disulfiram on apoptosis in PANC-1 human pancreatic cancer cell line.

Pancreatic carcinoma is currently considered as a rapidly progressive and fatal disease, and is typically diagnosed late in its natural course. It is characterized by a poor diagnosis and lack of response to conventional therapy. Recent studies have suggested that disulfiram (DSF), a member of the dithiocarbamate family, may have antitumor activity. This study aimed to evaluate the in vitro effect of DSF on apoptosis in human pancreatic cancerous cell line (PANC-1). PANC-1 cells were cultured and treated with DSF at doses of 5, 10, 13 µM for 24 h and apoptosis was measured. Methylation specific PCR (MS-PCR) and real-time quantitative PCR were carried out to detect the methylation pattern and to estimate the mRNA expression levels of RASSF1A, p21 and Bax. MS-PCR analysis demonstrated that no unmethylated band was apeared in PANC-1 cell line after DSF treatments. The real-time quantitative PCR results showed no significant mRNA expression for RASSF1A (p>0.05); whereas p21 and Bax expression were significantly (p<0.01) enhanced after treatment with DSF. The results of the current study indicated that DSF can induce appoptosis in PANC-1 through p21 and Bax pathway but not through RASSF1A.

Coronary Artery Disease Risk Factors in an Urban and Peri-urban Setting, Kerman, Southeastern Iran (KERCADR Study): Methodology and Preliminary Report.

BACKGROUND: This article was to present the sampling and measurements methods and the main preliminary findings of the KERCADR cohort study (first round) in an urban and peri-urban setting, Kerman, southeastern Iran 2009-11. METHOD: 5900 (3238 female) people aged between 15 to 75 years were recruited in the household survey by non-proportional to size one-stage cluster sampling. Trained internal specialists, general practitioners, clinical psychologists and dentists have assessed the study subjects by person-assisted questionnaires regarding different NCD risk factors including cigarette and opium smoking, physical activity, nutrition habits, anxiety, depression, obesity, hypertension and oral health. Blood samples were also collected for determining FBS, HbA1c, cholesterol and triglyceride. Weighted standardized prevalence estimates were calculated by STATA 10 survey analysis package. RESULTS: The participation rate was more than 95% in all subgroups. Cigarette smoking (18.4% vs. 1.2%), opium use (17.8% vs. 3.0%) and triglyceridemia (16.1% vs. 12.0%) were significantly higher among men than women. In contrast, women were presented with higher level of sever anxiety (29.1% vs. 16.7%), obesity (16.8% vs. 9.2%), low-physical activity (45.1% vs. 39.2%) and uncontrolled diabetes (60.2% vs. 31.0%). More than 68% of all subjects have presented with moderate to severe gingival index scores. CONCLUSION: The first round of the KERCADR cohort with sufficient sample size and response rate provided precise estimates for the main clinical and para-clinical NCD risk factors. These evidences need to be translated into public health interventions and monitored in the next rounds of the cohort.

Synthesis, characterization and interaction of N,N'-dipyridoxyl (1,4-butanediamine) Co(III) salen complex with DNA and HSA.

Co(III) salen complex with N,N'-dipyridoxyl (1,4-butanediamine) Schiff-base ligand as tetradentate ligand was synthesized and characterized by the elemental and spectroscopic analysis. The interaction of this complex with calf thymus DNA (ct DNA) has been investigated in vitro using UV absorption, fluorescence spectroscopy, thermal denaturation and gel electrophoresis techniques. The binding constant has been estimated to be 1×10(4)M(-1) using UV absorption. The addition of ct DNA to Co(III) salen solution resulted in a fluorescence quenching. The binding constant and site size binding have been calculated in connection with other experimental observations show that the interactive model between Co(III) salen and ct DNA is an intercalative one. The interaction between plasmid DNA (pTZ57R DNA) and this complex is confirmed by gel electrophoresis studies. Furthermore, the interaction between HSA and Co(III) salen complex was investigated by UV absorption, fluorescence spectroscopy and molecular modeling. The binding constant for the interaction of this complex with HSA were found to be 3.854×10(4)M(-1) using UV absorption, which was in good agreement with the binding constant obtained from fluorescence method (3.866×10(4)M(-1)). The binding distance between HSA and this complex was estimated to be 2.48nm according to Förster theory of non-radioactive energy transfer. Molecular modeling studies suggested that hydrophobic interaction was the predominant intermolecular forces stabilizing Co(III) complex-HSA system.

Experience-dependent expression of rat hippocampal Arc and Homer 1a after spatial learning on 8-arm and 12-arm radial mazes.

The expression of Arc and Homer 1a (H1a) depends on neural activity. This study was designed to determine hippocampal Arc and H1a mRNA expression levels after spatial learning with differing behavioral task demands. Forty-four male rats were distributed into 11 groups of four. One group received no training or trial sessions. Of the ten remaining groups, three were tested on the 8-arm maze, three on the 12-arm maze, two on the 8-arm maze and then the 12-arm maze, and two on the 12-arm maze and then the 8-arm maze. Each animal was sacrificed 30 min after the last session of maze testing and its hippocampus was immediately dissected and stored at -80°C. The level of mRNA expression at different stages of maze learning was determined using real-time reverse-transcription polymerase chain reaction (qRT-PCR). Significantly elevated expression of both Arc and H1a was observed. The orchestrated expression levels of both genes were correlated with the behavioral task demand level and behavioral performance.

Income inequality and population health in Islamic countries.

OBJECTIVES: To undertake a fresh examination of the relationship between income inequality and population health for a group of Islamic countries using recent information derived from data resource sites from the World Bank and Islamic countries. STUDY DESIGN: Cross-sectional data on different measures of income distribution (prosperity, health care, women's role and environment) and indicators of population health were used to illuminate this issue. METHODS: The relationship between income inequality and population health for a group of Islamic countries was tested using recent information derived from data resource sites from the World Bank and Islamic countries. After consideration of previous studies, seven dependent variables were determined and tested in six equation formats. RESULTS: According to the equations, the urban population percentage and gross domestic product are the most important significant variables that affect life expectancy and the infant mortality rate in Islamic countries. The income distribution coefficient, regardless of the type of measure, was almost insignificant in all equations. CONCLUSIONS: In selected Islamic countries, income level has a positive effect on population health, but the level of income distribution is not significant. Among the other dependent variables (e.g. different measures of income distribution, health care, role of women and environment), only environment and education had significant effects. Most of the Islamic countries studied are considered to be poorly developed.

Temporal expression pattern of sodium channel Nav 1.8 messenger RNA in pulpitis.

AIM: To determine mRNA expression levels of Nav 1.8 in inflamed pulps of rats. METHODOLOGY: Inflammation was induced by creating pulp exposures in rat incisors. Histopathological changes in the induced pulpitis were evaluated 1, 3, 7 and 10 days after exposure. Using real-time PCR, the relative mRNA expression levels of Nav 1.8 in the inflamed rat dental pulp was determined. RESULTS: At day 1, no inflammation was evident in the pulp tissue, whereas increased levels of inflammatory responses were identified at day 3 and day 7. No pulpal inflammation was evident in day 10 or in the control group. Nav 1.8 was expressed in the rat dental pulp and increased at day 3 and day 7. Time course study of dental pulp inflammation indicated that differences in relative mRNA expression levels of Nav 1.8 were correlated with the severity of inflammation. CONCLUSIONS: Nav 1.8 channels seem to be expressed significantly more under a temporal control so as to be associated with a severity of inflammation during pulpitis. As Nav 1.8 has been considered to have a role in neuropathic pain, its expression within dental pulp may contribute to the pathophysiology of tooth pain.

Effects of human placental serum on proliferation and morphology of human adipose tissue-derived stem cells.

Media used for tissue culture may have significant effects on the growth and morphology of the adipose tissue-derived stem cells (ADSCs). As fetal bovine serum (FBS) may induce an immunological reaction and health risks, this study was designed to evaluate and compare the effects of human placental serum (HPS) on the proliferation and morphology of hADSCs. We cultured hADSCs for at least three passages in four different culture media containing either FBS, HPS, autologous serum (AS) or human allogeneic serum (HAS). Morphological and immunophenotypic characteristics, as well as proliferation rates of the hADSCs were determined. The rates of proliferation of hADSCs seemed as follows: AS≥HPS>HAS>>FBS. Morphologically, hADSCs isolated and expanded in medium containing HPS were similar to those grown in medium containing AS, whereas the morphology of cells cultured in human sera was different in comparison with FBS-ADSCs cultures. The immunophenotypic markers of hADSCs grown up in medium containing placental serum such as CD44+, CD90+ and CD105+, were similar to hADSCs grown up in media containing other sera. These results indicate that medium enriched with HPS provided a better microenvironment for hADSCs in comparison with medium enriched with commercially available FBS, and other human sera.

Differential expression of glycine receptor subunit messenger RNA in the rat following spinal cord injury.

STUDY DESIGN: Spinal cord injury (SCI) results in alterations in the regulation of many genes that may influence neuronal death and the subsequent loss of motor function and neuropathic pain. The subtype expression mRNA levels of glycine receptors (GlyRs) after SCI are unknown. METHODS: Using real-time reverse transcription PCR, this study analyzed changes in the mRNA abundance of the four major GlyR subunits (α13 and ß) at 6, 24 h and 3, 7 and 10 days after SCI in adult male rats. SCI was induced at the T9 level by transection. RESULTS: Our results show a complicated temporal and spatial pattern of alteration in GlyR mRNA expression levels after SCI. Temporal and spatial variations with different degrees and direction (up or downregulation) of expression alteration were observed. The greatest variation was seen in GlyRα1, whereas GlyRα2 was downregulated in all regions following SCI. CONCLUSION: This study shows that alteration in GlyR expression starts as early as 6 h after SCI. The most significant points of this research are temporal elevation of GlyRα1 and continuous reduction of GlyRα2. Alterations in GlyR expression within the spinal cord may have a key role in the development of pathological pain. Therefore, control of GlyR expression could represent a novel therapeutic avenue for the development of new painkiller agents in SCI.

Biosorption of copper from wastewater by activated carbon preparation from alga Sargassum sp.

In this study, the batch removal of copper(II) ions from an aqueous solution and wastewater using marine brown alga Sargassum sp. was investigated. Activated carbon prepared from Sargassum sp. by acid decomposition was also used for the removal of copper from the aqueous solution and wastewater. Activated carbon-prepared marine algae were used as a low-cost sorbent. The effect of pH, biosorption time, adsorbent dose and metal ion concentration were considered. The most effective pH was found to be 4.0. The biosorption capacities were pH dependent on the solution and the maximum uptake for copper with initial concentrations of 70, 100 and 150 mg L(-1) at pH 4.0 were obtained as 95.68, 95.09 and 94.83%, respectively. Total metal ion biosorption occurs within 2 h. The equilibrium adsorption data are fitted to Lomgmuir and Frendlich isotherm models. Both models represent the experimental data satisfactorily. The adsorption follows second-order kinetics. This study shows that the use of activated carbon is a valuable material for the removal of copper from aqueous solutions and wastewater, and a better substitute for use in activated marine brown algae.