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The structure and vibrational calculations of 5-chlorouracil (5-ClU) and its most stable dimer have been analyzed using the DFT method with B3LYP/6-31++G(d,p) and wb97xd/6-31++G(d,p), respectively. Vibrational calculations of the monomeric and dimeric forms were performed using both harmonic and anharmonic oscillator approximations with the same basis sets. A complete vibrational analysis of the molecule has been performed by combining experimental Raman, FT-IR spectral data and quantum chemical calculations. In addition, the DNA docking analysis of 5-ClU molecule was performed. A 5-ClU molecule binds to the active site of DNA by hydrogen bonding interactions. The results show that the docked ligand formed a stable complex with DNA with binding affi nity of –5.3 kcal/mol. [ABSTRACT FROM AUTHOR]

We study structural properties and surface formation of undoped, n- and p-type doped GaAsBi alloys with various bismuth compositions using Micro-Raman, Fourier Transform (FT) Raman, Photoluminescence (PL) and Atomic Force Microscopy (AFM) techniques. PL is used to determine the suitable excitation source for Raman measurements and evaluate the Raman spectroscopy results. Room temperature PL results reveal that the bandgap energy of GaAsBi decreases with increasing bismuth composition at a rate of 82meV/%Bi. In micro-Raman spectra recorded using 532 nm laser line, a peak at around 185 cm −1 and a broad peak located between 210 and 250 cm −1 are observed. The absence of these peaks in the Raman spectrum of low temperature (LT) growth GaAs indicates that those peaks are bismuth-induced vibrations. Besides, the forbidden transverse optical (TO) mode (269 cm −1 ) becomes more pronounced for the samples as bismuth composition increases. FT-Raman spectra taken by 1064 nm laser line of the n- and p- type samples exhibit different characteristics; while TO and longitudinal optical (LO) peaks (291 cm −1 ) are present in n-type sample as sharp vibrational peaks, a broad peak located at slightly lower wavenumber than TO mode appears and LO peak is suppressed. The ionised acceptor and free hole system respond incident electromagnetic field as plasma oscillations. Moreover, the amplitude of the plasma oscillations enhances with higher doping density. Therefore, the appearance of the broad peak in FT-Raman spectrum of p-type GaAsBi is explained with an LO-plasmon coupling (LOPC). As for n-type samples, free electrons are compensated by free holes in GaAsBi that originate from Bi-induced acceptor-like defects. Therefore, we do not observe the effects of plasma oscillations in FT-Raman spectrum. AFM results reveal that all samples have surface droplets, and the size of the droplets is not affected from doping density or doping type, but bismuth composition. The surface droplets are removed by a chemical process to investigate the effect of the droplets on Raman spectrum. Our results reveal that removing surface droplets does not change the characteristic of Raman spectrum, but enhances the Raman intensity due to the reflected light by droplets decreases, leading to more photons penetrate and scattered from inside the sample. [ABSTRACT FROM AUTHOR]

Abstract: The aim of this study is to analyse the influence of the formation of metal–ligand bond through the ring nitrogen on the vibrational wavenumbers of pyridine derivatives, depending on the electron releasing (NH2) or electron withdrawing (Cl) substituent, in the same position. As pyridine derivatives, 3-aminopyridine (3apy) and 3-chloropyridine (3Clpy) were used. Moreover, determination of the wavenumbers of metal–ligand bond vibrations has a separate interest. In order to investigate the influence of the counter ligand, halide, on pyridine derivative vibrations, calculations were carried out on both Zn(L)2Cl2and Zn(L)2Br2 (where L=3-aminopyridine or 3-chloropyridine) compounds. Full assignment of the spectra is proposed and the analysis of the experimental data are supported by DFT calculations performed with B3LYP functional and the 6-311++G(d,p) basis set. The FT-IR (400–4000cm−1) and Raman (100–3200cm−1) spectra of compounds are recorded and are compared with that of the calculated spectra. Anharmonic corrections to the harmonic wavenumbers are done with the same method and level of theory. The coordination effects on vibrational wavenumbers of 3apy and 3Clpy were discussed by comparing the spectra of free and coordinated molecules. [Copyright &y& Elsevier]

Abstract: In this study the vibrational spectra of monomeric Zn(L)2X2 (X=Cl and Br; L=C4H5N3 =2APM, 2-aminopyrimidine) compounds are reported and discussed. Full assignment of the spectra is presented and the analysis of the experimental data is supported by DFT calculations performed with B3LYP functional and the 6-311++G(d,p) basis set. The FT-IR (400–4000cm−1) and Raman (100–3200cm−1) spectra of compounds are recorded and compared with that of the calculated spectra. Anharmonic corrections to the harmonic wavenumbers are done with the same method and level of theory. The coordination effects on vibrational wavenumbers of 2APM are discussed in detail by comparing the spectra of free and coordinated 2APMs. The geometry optimization of [Zn(L)2X2] calculated using the DFT/B3LYP method with a 6-311++G(d,p) basis set yields a slightly distorted tetrahedral environment around Zn ion and compound reveals the C2 symmetry. The 2APM ligand is coordinated to Zn atom via ring nitrogen atom as monodentate ligand. The computed C–N bond length in Zn(2APM)2Br2 complex is found to be slightly longer than the corresponding bond length in Zn(2APM)2Cl2 complex. [Copyright &y& Elsevier]

Abstract: A molecular modeling analysis was performed via density functional theory (DFT), using B3LYP/6–31++G(d,p) basis set on Zn(PM)2Cl2, PM-Al(OH)3 and PM-(Al(OH)3)2 complexes (PM: Pyrimidine) in order to investigate monodentate and bidentate coordination effects on pyrimidine vibrational wavenumbers. The Zn(PM)2Cl2 complex was synthesized and the FT-IR and FT-Ra spectra were recorded which, when compared to the calculated wavenumbers of the model mono- and bidentate Al(OH)3 complexes, showed that pyrimidine behaved as a monodentate ligand. Anharmonic corrections to the calculated wavenumbers of the Zn(PM)2Cl2 complex were done and the results led to a good overall agreement with the observed wavenumbers. A complete assignment of the fundamentals was proposed based on the internal mode analysis done by Gaussian03 programme. [Copyright &y& Elsevier]

Objective: Droopy shoulder syndrome [DSS] is classified as a small subgroup of disputed neurogenic thoracic outlet syndrome and characterized by drooping of the shoulders which leads to traction on the brachial plexus. The effect of exercise seems controversial in DSS. The aim of this study is to evaluate the effect of exercise both on clinical and radiological outcome in DSS. Methods: Thirty-four patients referred to the physical medicine and rehabilitation outpatient clinic with DSS were included in this prospective follow-up study. Of these patients, five were lost to follow-up All patients were given home exercises and followed up for 13.7 +/- 5.0 months. The patients were divided into two groups with regard to their adherence to exercise programs as regular and irregular exercise groups. The clinical outcome was assessed on the basis of pain with visual analog scale, patient's response to treatment, and radiographic changes. Results: At the end of the treatment when the two groups were compared, the patients doing regular exercise had a better improvement in pain scores [P = 0.002] and radiographic findings [P = 0.05] than the irregular exercisers. They also said they were much more satisfied with the treatment [P = 0.04]. Conclusion: Regular exercise improves outcome in DSS. Unlike previous reports, radiographic improvement can also be achieved if the objective evaluation is performed. [ABSTRACT FROM AUTHOR]

Abstract: The FT-IR and FT-Raman spectra of isonicotinamide (in solid phase) have been recorded in the regions 4000–400 and 4000–70cm−1, respectively. The geometry optimizations and vibrational spectrum calculations of isonicotinamide have been carried out at the DFT/B3LYP level with 6-31++G(d,p) basis set. With the SQM approach, the force field of isonicotinamide obtained by DFT calculations has been corrected by a set of scaling factors to get a good agreement between observed and calculated wavenumbers. Isonicotinamide interacting with Al(OH)3 has also been studied by B3LYP/6-31++G(d,p) calculations and the SQM results of both molecules have been compared to investigate how the coordination through the ring nitrogen effects the isonicotinamide vibrational wavenumbers. [Copyright &y& Elsevier]

Abstract: In this paper, we define B-smooth discontinuous dynamical systems which can be used as models of various processes in mechanics, electronics, biology, and medicine. We find sufficient conditions to guarantee the existence of such systems. These conditions are easy to verify. Appropriate examples are constructed. [Copyright &y& Elsevier]

Brucellosis is significantly influenced by the interactions between the causative Brucella bacteria and host immunity. Recently identified cytokines have been described for their immunomodulatory effects in numerous inflammatory, autoimmune and infectious diseases. Some of them are new members of cytokine superfamilies, including several members of the IL-12 superfamily (IL-35, IL-39). The major purpose of the present study was to investigate the role of these new immunomodulatory cytokines in Brucella infections. The levels of IL-35 and IL-39 in the serum of 40 acute and 40 chronic brucellosis patients and 40 healthy controls were measured by ELISA. The mRNA levels of IL-35 and IL-39 in PBMCs were detected by RT-qPCR. Both IL-35 and IL-39 serum concentrations were significantly higher in healthy control subjects than in brucellosis patients, and IL-35 and IL-39 serum levels of chronic brucellosis patients were higher than those of acute cases. It was also found that the expression of Ebi3/IL-12A (IL-35 genes) and Ebi3/IL-23A (IL-39 genes) was upregulated in chronic brucellosis patients compared to healthy controls. Moreover, the expression of the Ebi3/IL-12A and Ebi3/IL-23A genes was lower in patients with acute brucellosis than in patients with chronic brucellosis. Overall, this study showed that IL-35 and IL-39 are positively correlated in brucellosis and significantly decreased during the disease. Significantly lower levels of IL-35 and IL-39 in acute brucellosis than in chronic brucellosis and healthy controls suggest that these cytokines may play a key role in suppressing the immune response to brucellosis and its progression to chronicity. IL-35 and IL-39, new members of the IL-12 cytokine family, are immunomodulatory cytokines characterized as anti-inflammatory and pro-inflammatory, respectively. In acute and chronic brucellosis, serum IL-35 and IL-39 are significantly decreased. In acute brucellosis, serum IL-35 are significantly lower than in chronic brucellosis, suggesting that this cytokine may play a role in chronification. A positive correlation was found between IL-35 and IL-39 in acute and chronic brucellosis, suggesting that the common protein subunit Ebi may be suppressed. According to the results of this study, IL-35 and IL-39 may play a role in the pathogenesis of brucellosis. [ABSTRACT FROM AUTHOR]

Coronavirus disease 2019 (COVID-19) has clinical manifestations ranging from mild symptoms to respiratory failure, septic shock, and multi-organ failure. Lymphocytes are divided into different subtypes based on their cytokine production pattern. In this study, we investigated the role of cytokine expressions of CD4+ T (T helper [Th]1, Th2, Th17, Th22) and CD8+ T cell subtypes (T cytotoxic [Tc]1, Tc2, Tc17, Tc22) in the pathogenesis of COVID-19. Peripheral blood mononuclear cells (PBMCs) were extracted with Ficoll by density gradient centrifugation from blood samples of 180 COVID-19 patients (children and adults) and 30 healthy controls. PBMCs were stimulated with PMA and Ionomycin and treated with Brefeldin A in the fourth hour, and a 10-colored monoclonal antibody panel was evaluated at the end of the sixth hour using flow cytometry. According to our findings, the numbers of Th22 (CD3+, CD4+, and interleukin [IL]-22+) and Tc22 (CD3+, CD8+, IL-22+) cells increased in adult patients regardless of the level of pneumonia (mild, severe, or symptom-free) as compared with healthy controls (p < 0.05). In addition, the number of Tc17 (CD3+, CD8+, and IL-17A+) cells increased in low pneumonia and severe pneumonia groups compared with the healthy controls (p < 0.05). Both IL-22 and IL-17A production decreased during a follow-up within 6 weeks of discharge. Our findings suggest that the increase in only IL-22 expressed Tc22 cells in the 0–12 age group with a general symptom-free course and higher levels of Th22 and Tc22 in uncomplicated adult cases may indicate the protective effect of IL-22. On the contrary, the association between the severity of pneumonia and the elevation of Tc17 cells in adults may reveal the damaging effect of IL-22 when it is co-expressed with IL-17. [ABSTRACT FROM AUTHOR]

Abstract: High resolution Raman spectra of GeSe2 glass were measured and fitted using individual Gaussian components. The structural origin of the components were interpreted using the results of ab initio density functional theory calculations performed on GenSem nanoclusters (n=2–6, 12; m=6–9, 12, 14–16, 30) which represent the local structure of GeSe2 glass and on some “defect” GenSem clusters that are thought to be related to the inhomogeneity of the structure at the nanoscale. The calculated vibrational properties of GenSem nanoclusters and their couplings with the short- and medium-range order structure formations in GeSe2 glass are analyzed and discussed. [Copyright &y& Elsevier]

Abstract: Solid organ transplant recipients undergoing immunosuppressive therapy are considered to be at high risk for serious infectious complications. Recently in the United States, a pandemic of H1N1 flu infection has been reported with serious complications. We describe H1N1 infection in a living kidney donor and the 42-year-old kidney transplant recipient exposed to this kidney donor and undergoing intense immunosuppressive therapy. Postexposure prophylaxis with oseltamivir was effective to prevent H1N1 influenza A virus in a donor and a recipient. [Copyright &y& Elsevier]

Although our knowledge about Brucella virulence factors and the host response increase rapidly, the mechanisms of immune evasion by the pathogen and causes of chronic disease are still unknown. Here, we aimed to investigate the immunological factors which belong to CD8+ T cells and their roles in the transition of brucellosis from acute to chronic infection. Using miRNA microarray, more than 2000 miRNAs were screened in CD8+ T cells of patients with acute or chronic brucellosis and healthy controls that were sorted from peripheral blood with flow cytometry and validated through qRT-PCR. Findings were evaluated using GeneSpring GX (Agilent) 13.0 software and KEGG pathway analysis. Expression of two miRNAs were determined to display a significant fold change in chronic group when compared with acute or control groups. Both miRNAs (miR-126-5p and miR-4753-3p) were decreased (p <0.05 or fold change > 2). These miRNAs have the potential to be the regulators of CD8+ T cell-related marker genes for chronic brucellosis infections. The differentially expressed miRNAs and their predicted target genes are involved in MAPK signaling pathway, cytokine-cytokine receptor interactions, endocytosis, regulation of actin cytoskeleton, and focal adhesion indicating their potential roles in chronic brucellosis and its progression. It is the first study of miRNA expression analysis of human CD8+ T cells to clarify the mechanism of inveteracy in brucellosis. [ABSTRACT FROM AUTHOR]

A hydrodistilled essential oil from fruits of Cachrys alpina was analyzed by GC/MS. Twenty-nine compounds representing 98% of the oil were identified with α--humulene (33.1%), p-cymene (9.3%), α-phellandrene (9.1%), germacrene D (8.2%) and α-pinene (6.3%) as main constituents. [ABSTRACT FROM AUTHOR]

Ab initioDFT calculations were performed on GenSemnanoclusters (n = 2, 3, 5, 6, 12;m = 6–9, 14, 16, 30) that represent the local structure of GeSe2glass and on some ‘defect’ GenSemclusters that are thought to be related to the inhomogeneity of the structure at the nanoscale. The optimal geometries, total energies and their derivatives as well as the electronic properties of GenSemnanoclusters were calculated using traditional DFT method. In addition, the TD-DFT method has been applied to calculate the electronic band gaps of the clusters. The calculated physico-chemical properties of GenSemnanoclusters and their couplings with the local-and medium-range order structure formations in GeSe2glass are analysed and discussed. [ABSTRACT FROM AUTHOR]

Aim: The aim of this study was to investigate the relationship between handgrip strength and phalangeal bone mineral density (BMD) and to evaluate the confounding factors in highly trained male athletes. Material and Methods: A total of 57 highly trained athletes; with a mean age of 23.5±4.1 (17-37) years were included in the study. Age, smoking status, alcohol consumption, medications, previous fractures, calcium intake, the duration of sports participation, weekly training time, height and weight of the subjects were recorded. Handgrip strength was measured by a hand-held dynamometer and BMD was measured with radiographic absorbtiometry in both hands. Results: Significant positive correlations were found between BMD and handgrip strength, age, weight and height (p<0.01). When stepwise regression analysis was performed, two variables were found to be significantly related to BMD: handgrip strength and weight. R2 value was 0.29 (F=8.71, p=0.001). To eliminate the effect of body weight on BMD we compared BMD and grip strength in the dominant and non-dominant hands. Bone mineral density, t-scores and the handgrip strength were significantly higher in the dominant hand (p<0.05). Conclusion: Handgrip strength is an independent predictor of phalangeal bone mineral density in highly trained male athletes. [ABSTRACT FROM AUTHOR]

Abstract: Background: Chronic kidney disease (CKD) is an important risk factor for morbidity and mortality post–liver transplantation (OLT). This study focused on investigating the incidence and risk factors associated with the development CKD after OLT. Methods: We performed a retrospective cohort study of recipients followed at least 5 years at our institution. CKD was diagnosed and classified according to National Kidney Foundation and the Kidney Disease Outcomes Quality Initiative guidelines. Results: There were 231 patients, 64% men, 67% Caucasian, 16% African-American, and 17% others, with a mean age of 56 ± 13 years. The mean glomerular filtration rate (GFR) of the population was 56 ± 28 mL/min/1.73 m2. CKD was defined as GFR less than 60 mL/min; 144 patients (61%) were identified as having CKD. When these patients were compared to the non-CKD group, the former were significantly older (62 ± 9 vs 52 ± 12 years, P = .03), more likely to be hypertensive (59% vs 38%, P = .003), and required more antihypertensive medications (0.83 ± 0.81 vs 0.52 ± 0.77, P = .02); 26% of all patients had diabetes. However, the incidence of diabetes (43.3% vs 19.3%, P = .02) as well as the incidence of insulin dependency (21.6% vs 12.5%, P = .001) was significantly higher in the CKD population. Mean uric acid levels were higher in CKD patients compared to non-CKD patients (8.00 ± 2.00 mg/dL vs 6.70 ± 1.99 mg/dL respectively, P = .001); patients with uric acid more than 6.0 had a 1.7 risk of having CKD. Conclusions: CKD defined as GFR < 60 mL/min is highly prevalent in long-term OLT survivors. Older age, elevated systolic blood pressure, insulin-dependent diabetes mellitus, and elevated uric acid levels are independently associated with CKD. [Copyright &y& Elsevier]