Lower CB Research Articles

The influence of spirituality on caregiver burden and quality of life in older adult informal caregivers

BackgroundCaregiver burden (CB) reduces quality of life (QOL) and causes poor health outcomes. Spirituality impacts this relationship. AimsTo determine prevalence of CB and investigate relationships among CB, spirituality, and QOL in older U.S. adult informal caregivers (n = 754). MethodsThis was a cross-sectional, descriptive secondary analysis of data from the 2020 Health and Retirement Study using GLM and SEM. ResultsCaregiver mean age was 65.93 (SD=8.37). Caregivers were primarily female (n = 456, 54.0%), White (n = 500, 79.5%), and married (n = 469, 65.3%). Most caregivers had moderate CB (n = 369, 49.8%). Black caregivers who were spiritual (p=.031) and caregivers with a high school diploma/GED who were spiritual (p=.021) had lower CB. Lower CB was correlated with higher QOL (p=< 0.001). SEM depicting an influencing effect of spirituality revealed good model fit (NFI=0.988; IFI=0.993; TLI=0.983; PCFI=0.397, RMSEA=0.043; χ2=9.577, p=.048, DF=4) ConclusionsFostering spirituality in older adult caregivers could reduce CB and improve QOL.

Designing novel step-scheme heterojunction g-C3N4/TMCs/GO with effective charge transfer for photocatalytic degradation of organic pollutant under visible light

Designing and constructing step-scheme (S-scheme) heterojunction structure has attracted wide attention on account of its particular photocatalytic performance on removing environmental pollutants. Herein, a novel ternary composite photocatalyst of graphitic carbon nitride (g-C3N4)/TiO2 mesocrystals (TMCs)/graphene oxide (GO) with S-scheme heterojunction structure was prepared by solvent evaporation method. A positive cooperative effect between the g-C3N4 and TMCs was constructed to promote the light harvesting, while the GO was introduced to further improve the adsorption capacity and charge transfer efficiency, which favored the degradation of rhodamine B (RhB) and tetracycline hydrochloride by the ternary composite having high-efficient photocatalytic capacity under visible light. Experiments and characterizations confirmed that the high-efficient photocatalytic performance could be attributed to the unique hierarchical structure of TMCs, high redox ability and enhanced efficiency of charge transfer through S-scheme route, well carrier mobility and adsorption capacity of GO, and promoted light harvesting of composite. The S-scheme charge transfer mechanism suggested that the photo-generated holes and electrons could be remained in lower CB and higher VB with stronger redox capacity. This work offered a paradigm for construction and design of novel photocatalyst with TiO2 mesocrystal-based S-scheme heterojunction structure and high-efficient activity in organic pollutant degradation.

Multifunctional material design for strain sensing: Carbon black effect on mechanical and electrical properties of polyamides

This work investigates the coupled effect on mechanical and electrical properties of carbon black dispersed in polyamide 6 and 6.6 matrices. The CB content is varied between 15 % and 25 % wt. The elastic modulus increases of 12 % by increasing the CB concentration. Results reveal the capability of CB to functionalize thermoplastic polymers by activating conductive networks, as obtained over the percolation threshold of 13 % wt. The conductivity sensitivity to the mechanical strain is analyzed within direct (DC) and alternate current (AC) in the range of 0–100 kHz. Composite with lower CB concentrations exhibited a linear increase of the Gauge Factor (GF) with the frequency (from 2 to 4 at 20 %wt), while at 25 % wt of CB, the GF is 17 in DC regime and linearly decreases toward 6, at 100 kHz. A novel model for the estimation of the material Gauge Factor (GF) variation with the applied electric frequency is proposed.

The CB index predicts prognosis of critically ill COVID-19 patients.

BackgroundThe global outbreak of COVID-19 is a significant threat to public health. Among COVID-19 cases, critically ill patients account for most in-hospital deaths. Given the pressing clinical needs, identification of potential prognostic factors that would assist clinicians to determine appropriate therapeutic interventions is urgently needed.MethodsA retrospective analysis of 171 critically ill COVID-19 patients from two medical centers in Wuhan was conducted. The training and validation cohorts were comprised of 77 and 94 patients, respectively. Univariate and multivariate Logistic regression analyses were used to identify independent prognostic factors, and the linear prediction index was established and externally validated.ResultsBlood urine nitrogen (BUN) and high-sensitive C-reactive protein (hs-CRP) were independent factors negatively correlated with patient survival in the training cohort. A linear prediction model, named as the CB index (hs-CRP combined with BUN), was established and logistic regression analysis showed that this was associated with a 13% increase in death rate, with high sensitivity (86.7%) and specificity (89.7%). Patients were then divided into a high-risk group (CB index >32) and low-risk group (CB index <32) and the high-risk group showed a 56.3-fold risk of death compared with the low-risk group. Importantly, these findings were readily recaptured in the validation cohort. The efficacy of the CB index in predicting prognosis in real-world patients was then determined, which showed that patients with a higher CB index had an increased risk of death in comparison to those with a lower CB index.ConclusionsThe CB index may be an important prognostic factor in critically ill COVID-19 patients.

Role of compost biochar amendment on the (im)mobilization of cadmium and zinc for Chinese cabbage (Brassica rapa L.) from contaminated soil

This study aims to assess the effect of amendment of an alkaline Zn, Cd-contaminated soil with compost of wheat straw biochar (CB) (4, 8, 12, and 18%) and sludge and different dosages of nitrogen. In addition, this study aimed to substantially mitigate the bioavailability of Zn and Cd for Chinese cabbage (Brassica rapa L.) from smelter-contaminated soils. This study was based on Chinese cabbage (B. rapa L.) growth for phytoremediation of soil toxic metals (TMs) (Zn and Cd) in different dosages of CB nitrogen (50, 150, 250, and 300 kg ha−1) and soil (T1) alone as well as different nitrogen dosages (50-T18, 150-T19, 250-T20, and 300-T21 kg ha−1) of chemical fertilizer (CF). The total and bioavailability of Zn and Cd were measured in shoot and root dry weight biomass, and soil in initial and after harvesting of Chinese cabbage. The chlorophyll content, pH, electrical conductivity, cation exchange capacity, and dissolved organic carbon content were measured to understand their role for plant growth and bioavailability of Zn and Cd. The phytoremediation of Zn and Cd was estimated by diethylene triamine pentaacetic acid (DTPA)-extractable method using smelter-contaminated soils amended with four different dosages of biochar. The CB application considerably reduced the DTPA-extractable Zn from contaminated soils, while in comparison to the control and CF treatment evidently mobilized the Zn in soil by approximately 4.17%. The maximum solubility of Zn of 23.46 and 26.78% was obtained with the control and CF-applied treatments in soils, respectively. The DTPA-extractable Cd concentration became elevated with increasing CB dosage, and a significantly higher Cd concentration was recorded in T6 compared to the control and chemical fertilizer-applied treatments. In the cases of higher dosages of CB, the Zn translocation in plants from soil was evidently reduced, but a lower CB amendment increased Zn levels by 5.15% in the shoot and 4.78% in the root, respectively. The changes in the soil EC, pH, and CEC by the amendment of CB could be the main reasons for the (im)mobilization of TMs in contaminated soil. Finally, the results confirmed that the CB amendment, especially with 300 kg ha−1 nitrogen, could reduce maximum bioavailability of Zn and Cd and the ecological risk of contaminated soil with TMs.

Calcium-Binding Proteins and Cytochrome Oxidase Activity in the Pigeon Entopallium: A Comparative Analysis of Interspecies Variability as Related to the Discussion on Avian Entopallium Homology

We report the results of our studies of the distribution patterns of calcium-binding proteins (parvalbumin, PV, and calbindin, CB) and metabolic activity (cytochrome oxidase, CO) in the pigeon entopallium—the telencephalic projection field of the tectofugal visual system. These characteristics were comparatively analyzed in different avian species in the light of the recent revision of entopallial projections’ nomenclature (Krutzfeldt and Wild, 2005). We demonstrate that in the pigeon neuropil both high PV immunoreactivity and CO activity as well as lower CB immunoreactivity are confined to the core region of the entopallium (E). The latter contains cells immunoreactive (ir) to PV and CB and having a heterogenous repertoire: small/medium-sized granular and large multipolar cells. They overlap in E and partly colocalize within the same cell, but differ in the internal (Ei) and external (Ex) portions by distribution density and labeling intensity. CO activity was identified in both cellular morphotypes. Sparse PV- and CB-ir cells were found in the perientopallium (Ep). The interspecies variability of PV and CB immunoreactivity, described in the avian entopallium by other authors, indicates its dependence on the adaptive functional specialization which underlies selective expression of these calcium-binding proteins. The above as well as the pertinent literature data are discussed in the wake of the current discussion on homology of the avian entopallium, supporting the idea of the existence in sauropsid amniotes of the ancestral precursor of the mammalian extrastriate visual cortex.

Design of Photoelectrochemical Materials Via Non-Native Nanostructures and Their Click Assembly into Photoreactors

We modulate photoelectrochemical properties by stabilization of ‘non-native’ structures which are nanostructures having discrete translational symmetry in sub-surface regions different from that present in sub-surface regions of large crystals. Enhanced photon cross-section and charge-carrier separation is addressed through fabrication of native@non-native heterostructures with stable photoelectrodes formed via click chemistry. Introduction The development of highly efficient corrosion-resistant photoelectrode materials and their processing technologies are critical in the context of efficient hydrogen production from solar energy through water photolysis. The central physicochemical parameters in meeting this are band-gap, band-edge alignments, band bending, surface electrocatalytic activity, stability in solution and most importantly, abundant availability at low cost. To date, no suitable material (nanostructure/film) has been demonstrated to meet all these requirements. While modulation of properties via variations in chemical composition has been explored extensively in the context of hydrogen generation using photo-electrochemical (PEC) systems, comprehensive modulation of properties via variation of nanostructure has not been pursued. We propose that modulation of desirable material properties can be achieved by stabilization of ‘non-native’ structures which are nanostructures having discrete translational symmetry in the sub-surface regions different from that present in the sub-surface regions of the thermodynamically most stable form of large crystals (1,2,3,4). These non-native structures have different physico-chemical properties (e.g. band-gap, band-edges) and catalytic activity in comparison to bulk ‘native’ structure due to different chemical coordination. Further, charge carrier separation and transport related problems can be addressed through formation of native@non-native isomaterial heterostructure. The problem of stabilization of lattice mismatched heterostructure is circumvented through ‘click’ chemistry. To illustrate the our methodology we have taken TiO2 as a model material and is also being extended to other transition metal oxides. Materials and Methods The ‘native’ rutile phase and ‘non-native’ anatase phase has been synthesized using sol-gel method. The heterostructure is made through ‘click’ chemistry of alkyne-azide linkage. Finally the hetero-structures are attached to the substrate using similar click reaction. Results and Discussion Anatase and rutile are two polymorphs of TiO2. Anatase is found to be stable in lower dimension nanostructure whie rutile is stable as a higher dimension nanostructure. According to our definition of ‘native’ and ‘non-native’ structure[1], we identify rutile phase as native structure while anatase as non-native structure. The order of photoelectrocatalytic(PEC) activity is found to be in the order of rutile@anatase>anatase>rutile. The advantage of iso-material heterostructures is that they have lesser interfacial defects due to better lattice match at the interface between phases. This helps in facilitating electron-hole separation. It can be noted that the interfacial charge carrier transport in TiO2 polymorphic heterojunctions can be explained in two main pathways: 1) due to lower CB minimum, rutile phase acts as a passive electron sink and captures electrons from anatase phase and 2) transport of electrons from the rutile to anatase occurs via lower energy electron trapping sites of anatase phase. The as synthesized heterostructures have high stability due to covalently bound interfaces which enhances long-term performance of the PEC water splitting. We have demonstrated this in a wide variety of metal-semiconductor heterostructures relevant to photoelectrochemical hydrogen production (5). We also point towards other transition metal oxide heterostuctures relevant to photoelectrical hydrogen generation that are being designed using the heuristics developed using non-native nanostructures. Significance (1) Non-native nanostructures are catalytically more active than native nanostructures in case of TiO2, (2) Isomaterial stable heterostructures can be formed using click chemistry which are found to have better activity than any individual polymorphs. We attribute this to better electron-hole separation. References “Hydroxylation induced stabilization of near-surface rocksalt nanostructure on wurtzite ZnO structure”, M. Pandey and R. G. S. Pala, J. Chem. Phys.,138, 224701 (2013) “Increased loading of Eu3+ in monazite LaVO4 nanocrystals via pressure driven phase transitions”, P. Gangwar, M. Pandey, S. Sivakumar, R. G. S. Pala, G. Parthasarathy, Cryst. Growth Des., 13 (3),2344-2349(2013). “Stabilization of non-native Rocksalt CdSe at atmospheric pressures by pseudomorphic growth”, M. Pandey and R. G. S. Pala, J. Phys. Chem. C, 117, 7643-7647 (2013). “Stabilization and growth of non-native nanocrystals at low and atmospheric pressures”, M. Pandey and R. Pala, J. Chem. Phys., 136, 044703 (2012)“Generic Process for Highly Stable Metallic Nanoparticle-Semiconductor Heterostructures via “Click” Chemistry for Electro/Photocatalytic Applications”, A. Upadhyay, D. Behara, G. Sharma, A. Bajpai, N. Sharac, R. Ragan, R. Pala and S. Sivakumar, ACS Appl. Mater. Interfaces, 5, 9554 (2013)

The presence of a supporting person during delivery affects cord blood haematopoietic stem cells

Several randomised trials have shown that support during labour improves the outcomes of both mother and the newborn. There is a lack of information concerning the influence of the supporting person on cord blood haematopoietic stem cells (CB HSCs), thus, these cells have been determined to be a suitable graft source for haematopoietic transplantations. This study was aimed to examine the relation between the presence of the accompanying person during labour and some features of CB HSCs. Interestingly, we found that supported deliveries were characterised by lower CB volume and lower counts of HSCs and mononuclear cells in CB. We concluded that the presence of a supporting person during labour seems to affect the yield of HSCs.

Allergic diseases of the skin and drug allergies – 2006. Cord blood 25-hydroxyvitamin D3 and allergic disease during infancy

Results Maternal intake of supplemental vitamin D was significantly correlated with CB 25(OH)D3 concentration (rho = 0.244, p = 0.003) while dietary vitamin D did not influence CB levels. There was significant seasonal variation in CB 25(OH)D3 concentration suggesting that sunlight exposure was an important determinant. Lower CB vitamin D status was observed in infants that developed eczema (p = 0.018), and eczema was significantly more likely in those with concentrations 75 nmol/L (OR 2.66; 95% CI 1.24 – 5.72; p = 0.012). This association remained significant after adjustment for multiple confounding factors. The associations between CB 25(OH)D3 concentration and allergen sensitization, IgE-mediated food allergy and eczema severity (SCORAD) were not significant. Conclusions Reduced vitamin D status in pregnancy may be a risk factor for the development of eczema in the first year of life, reinforcing the need to explore the role of vitamin D exposure during development for disease prevention.

The role of phase I clinical trials in advanced malignant melanoma: Retrospective analysis of CTEP-sponsored trials 1995-2011.

2606 Background: Standard chemotherapy for melanoma is DTIC (RR ~10%). Many physicians do not refer to phase I due to perceived limited clinical benefit (CB=CR+PR+SD) and increased toxicity. To understand the actual experience of melanoma patients (pts) in phase I trials, we analyzed the outcomes of melanoma pts treated on CTEP phase 1 trials (1995-2011) and compared them to DTIC. Methods: We queried the CTMS of CTEP for phase I trials in which advanced melanoma pts were treated. Trials were separated into targeted (T), chemo (C) and immunotherapy (I). Pt characteristics, response and toxicity data were collected. Chemotherapy included chemo with targeted or immunotherapy. Toxicity was drug related if attributed possibly, probably or definitely to drug. Fisher’s Exact Test (2-sided p) was used to compare groups. DTIC data was pooled from 6 modern phase III clinical trials (1999-2011). Results: 937 pts (M595:F342) participated in 148 trials (T: 68, C: 53, I: 27). Characteristics included (median) Age: 51.5 yrs; ECOG status: 0; Prior therapies: 2 (majority receiving prior DTIC); LDH: 206 and albumin: 4.1. Response and toxicity data are shown in the Table. Targeted therapy was associated with lower RR (p=.01), immuno with lower CB rate (p&lt;.001) and chemo with higher incidence of G4 toxicity (p&lt;.001) relative to the other groups. Comparing phase 1 to DTIC, RR and CB were not clinically different (phase I: 6.3% and 26.8% vs. DTIC: 8.8% and 27.9%) but G3-4 toxicity was significantly higher (54% vs. 28%) in phase I (p&lt;.0001). Conclusions: Melanoma pts in prior CTEP phase I trials, a majority DTIC pre-treated, had similar therapeutic benefit but more toxicity compared to DTIC naïve pts in modern clinical trials. [Table: see text]

Lower levels of cannabinoid 1 receptor mRNA in female eating disorder patients: Association with wrist cutting as impulsive self-injurious behavior

The cannabinoid 1 (CB 1) receptor as the primary mediator of the endocannabinoid (EC) system was found to play a role in eating disorders (EDs), depression, anxiety, and suicidal behavior. The CB 1 receptor is assumed to play a crucial role in the central reward circuitry with impact on body weight and personality traits like novelty-seeking behavior. In a previous study we found higher levels of CB 1 receptor mRNA in patients with anorexia nervosa (AN) and bulimia nervosa (BN) compared to healthy control women (HCW). The aim of the present study was to investigate the possible influence of the EC and the CB 1 receptor system on wrist cutting as self-injurious behavior (SIB) in women with EDs (n=43; AN: n=20; BN: n=23). Nine ED patients with repetitive wrist cutting (AN, n=4; BN, n=5) were compared to 34 ED patients without wrist cutting and 26 HCW. Levels of CB 1 receptor mRNA were determined in peripheral blood samples using quantitative real-time PCR. ED patients with self-injurious wrist cutting exhibited significantly lower CB 1 receptor mRNA levels compared with ED patients without wrist cutting and HCW. No significant differences were found between ED patients without a history of wrist cutting and HCW. Furthermore, a negative association was detected between CB 1 receptor mRNA levels and Beck Depression Inventory (BDI) scores. To our knowledge, this is the first study reporting a down-regulation of CB 1 receptor mRNA in patients with EDs and wrist cutting as SIB. Due to the small sample size, our results should be regarded as preliminary and further studies are warranted to reveal the underlying mechanisms.

Estimation of electric double layer thickness from linearized and nonlinear solutions of Poisson–Boltzman equation for single type of ions

The electric double layer (EDL) plays an important role in the sodification and desodification processes. The Gouy (1910) and Chapman (1913) solution to the linearized Poisson–Boltzman equation is mostly used for quantification of the EDL. In this paper, a simplified analytical solution to the nonlinear Poisson–Boltzman equation is derived. The solution of the nonlinear Poisson–Boltzman equation given by Appelo and Postma (2005) is supplemented with a method for determining the EDL thickness, β. It is found that the solution to the linearized equation overestimates β. However, at higher bulk concentrations, β computed from the solution of linearized Poisson–Boltzman equation closely matches with that computed from the solution to the nonlinear equation. The difference in β computed using the two solutions being significant for lower Cb, solution given by Appelo and Postma should be used for finding true value of β.

Structural properties and bonding nature of 3-methyl-4-phenyl-5-(2-pyridyl)-1,2,4-triazole single crystal

The atomic positions of 3-methyl-4-phenyl-5-(2-pyridyl)-1,2,4-triazole single crystal taken from the X-ray diffraction data obtained by Liu et al. [1] were optimized by minimization of the forces acting on the atoms using a full potential linear augmented plane wave method within density-functional theory. The local density approximation (LDA) by Ceperley–Alder (CA) exchange–correlation potential was applied. The full potential calculations show that the valence band maximum (VBM) and conduction band minimum (CBM) are located at Γ point of the Brillouin zone resulting in a direct energy gap of 3.4 eV for the original experimental structure and 3.2 eV for the optimized structure. The upper VB is formed mainly by C, H, and N atoms while the lower CB has mainly C and H atoms. We present an analysis of the partial densities of states which gives useful information on hybridization and the orbital character of the states. We have calculated the bond lengths and angles, a good agreement with the experimental data were found. The origin of the chemical bonding and the electronic charge density contour in the (1 0 0) and (1 1 0) planes were analyzed.

Molecular electrostatic potentials in Cucurbit[ n]uril ( n = 13–16) hosts

Charge distribution and 1H NMR chemical shifts in different Cucurbit[ n]uril {CB[ n] ( n = 13–16)} conformers, generated by flipping methylene groups adjacent to glycouril units, have been obtained by employing the density functional theory. The lowest energy conformer of CB[ n] has been endowed with symmetric architecture of methylene groups which engender uniform cavity and yield shallow minima near carbonyl oxygen’s on the host portals along the series. The effective cavity diameter and cavity height from the molecular electrostatic potential topography reveal that cavity diameter of these hosts varies from 16.1 Å for CB[13] to 20.9 Å for CB[16]; the cavity height of these hosts turn out to be nearly constant and equals ∼8.6 Å. CB[ n] family of hosts exhibit three different types of proton signals in the NMR spectra which include: methylene protons directing outside and towards the cavity of the host are denoted by H1 and H3 whereas the methine protons pointing outside the cavity are labeled as H2. Calculated 1H NMR chemical shifts in CB[ n] hosts follow the order: H3 > H2 > H1 in the gas phase and with water as solvent in consonant with the experimental spectra of lower CB[ n] homologues (J. Kim, I. Jung, S. Kim, E. Lee, J. Kang, S. Sakamoto, K. Yamaguchi, K. Kim, J. Am. Chem. Soc. 122 (2000) 540).

Preparation of poly(p‐oxybenzoyl) crystals using direct polymerization of p‐hydroxybenzoic acid in the presence of boronic anhydrides

AbstractPoly(p‐oxybenzoyl) (POB) crystals were prepared by reaction‐induced crystallization during direct polymerization of p‐hydroxybenzoic acid in the presence of boronic anhydrides. Polymerizations were carried out at 300 °C in dibenzyltoluene at a concentration of 1% with three kinds of anhydrides of boronic acid such as 3,4,5‐trifluorophenylboronic acid (TFB), 4‐methoxyphenylboronic acid (MPB) and 4‐biphenylboronic acid (BPB). The POB crystals were formed as precipitates in the solution and the morphology was considerably influenced by both the structure of the boronic anhydride and its concentration (cB). Needle‐like crystals were firmed in the presence of TFB anhydride (TFBA) at cBs of 5 and 10 mol % by the spiral growth of lamellae. Spherical aggregates of slab‐like crystals were formed at cBs from 50 to 100 mol %. The polymerization with MPB anhydride and BPB anhydride (BPBA) also yielded the needle‐like crystals at cBs of 50 and 5 mol %, respectively. The polymerization with TFBA at lower cB was favorable to prepare the needle‐like crystal. Molecular weight was also influenced by the structure of the boronic anhydride and cB. Mn increased generally with cB and BPBA gave the highest Mn of 14.7 × 103 at cB of 100 mol %. The loose packing of the molecules in the crystal caused by the bulkiness of the end‐groups made the polymerization in the crystals more efficiently. Morphology and molecular weight of the POB crystals could be controlled by the chemical structure and the content of boronic anhydride. © 2010 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem, 2011.

Role of boron and (√3 × √3)‐B surface defects on the growth mode of Si on Si(111): A photoemission and electron diffraction study

AbstractThe influence of boron on Si molecular beam epitaxy was investigated as function of coverage and temperature by reflection high‐energy electron diffraction (RHEED). The development of the boron‐covered Si surface was studied additionally by ultraviolet photo electron spectroscopy (UPS) as function of boron coverage (cB) and annealing condition. We found a direct correlation between the appearance of surface states in UPS and the transient growth behaviour observed in RHEED. For cB &gt; 0.4 monolayer (ML) regular RHEED oscillations occur with a period typically for two bilayers (BLs), whereas for lower cB a transient behaviour with irregular intensity oscillations was observed in the initial growth stages. The appearance of this transient behaviour is discussed in terms of an initial surface defect‐induced nucleation of BL‐high Si islands and the formation of two BLs‐high Si islands on top of the van der Waals‐like perfect boron‐covered surface, respectively. The occurrence of surface defects for cB &lt; 0.6 ML is clearly established in UPS measurements, where an intensity peak slightly below the Fermi level (−0.4 eV) was visible. We suggest that this surface defect level is related to Si adatom dangling bonds acting also as preferential nucleation centres in epitaxy. Furthermore, surface defects results in a significant Fermi level pinning.

Density functional calculations of the electronic structure of 3-phenylamino-4-phenyl-1,2,4-triazole-5-thione

Starting with the X-ray diffraction data on the 3-phenylamino-4-phenyl-1,2,4-triazole-5-thione compound obtained by Wang et al. [Molecules, 2009, 14, 608], we have optimised the atomic positions by minimization of the forces acting on the atoms using a full potential linear augmented plane wave method within density-functional theory along with the generalized gradient approximation (GGA) by Perdew, Burke and Ernzerhof (PBE) exchange-correlation potential. In addition, for the electronic band-structure and the calculation of the gap the Engel-Vosko (EV-GGA) scheme has applied. The full potential calculations show that the valence band maximum (VBM) is located at the Gamma point and the conduction band minimum (CBM) is located at the Z point of the Brillouin zone resulting in an indirect energy gap of 3.1 eV. The upper VBM is mainly formed by S-p states while the lower CB has mainly C-p states character. Thus the S-p states in the upper valence band and the C-p states in the lower conduction band have a significant effect on the energy band gap. We present an analysis of the partial densities of states which gives useful information on hybridization and the orbital character of the states. We have calculated the bond lengths and bond angles and find better agreement with the experimental data than the density functional theory calculations at B3LYP/6-311G** and PBE1PBE/6-311G** levels of theory by the Berny method within the Gaussian 03 software package. This is attributed to the fact that the values obtained by these methods belong to the isolated molecule in the gas-phase whereas the experimental and the full potential linear augmented plane wave method values are attributed to the molecule in the solid state.

Early maternal deprivation induces gender‐dependent changes on the expression of hippocampal CB1 and CB2 cannabinoid receptors of neonatal rats

Early maternal deprivation (MD) in rats (24 h, postnatal day 9-10) is a model for neurodevelopmental stress. There are some data proving that MD affects the endocannabinoid system (ECS) in a gender-dependent manner, and that these changes may account for the proposed schizophrenia-like phenotype of MD rats. The impact of MD on cannabinoid receptor distribution in the hippocampus is unknown. The aim of this study is to evaluate the expression of CB(1) and CB(2) receptors in diverse relevant subregions (DG, CA1, and CA3) of the hippocampus in 13-day-old rats by immunohistochemistry and densitometry. MD induced a significant decrease in CB(1) immunoreactivity (more marked in males than in females), which was mainly associated with fibers in the strata pyramidale and radiatum of CA1 and in the strata oriens, pyramidale, and radiatum of CA3. In contrast, MD males and females showed a significant increase in CB(2) immunoreactivity in the three hippocampal areas analyzed that was detected in neuropil and puncta in the stratum oriens of CA1 and CA3, and in the polymorphic cell layer of the dentate gyrus. A marked sex dimorphism was observed in CA3, with females exhibiting higher CB(1) immunoreactivity than males, and in dentate gyrus, with females exhibiting lower CB(2) immunoreactivity than males. These results point to a clear association between developmental stress and dysregulation of the ECS. The present MD procedure may provide an interesting experimental model to further address the role of the ECS in neurodevelopmental mental illnesses such as schizophrenia.

Significance of Cannabinoid CB1 Receptors in Improgan Antinociception

Improgan is a congener of the H(2) antagonist cimetidine, which produces potent antinociception. Because a) the mechanism of action of improgan remains unknown and b) this drug may indirectly activate cannabinoid CB(1) receptors, the effects of the CB(1) antagonist/inverse agonist rimonabant (SR141716A) and 3 congeners with varying CB(1) potencies were studied on improgan antinociception after intracerebroventricular (icv) dosing in rats. Consistent with blockade of brain CB(1) receptors, rimonabant (K(d) = 0.23 nM), and O-1691 (K(d) = 0.22 nM) inhibited improgan antinociception by 48% and 70% after icv doses of 43 nmol and 25 nmol, respectively. However, 2 other derivatives with much lower CB(1) affinity (O-1876, K(d) = 139 nM and O-848, K(d) = 352 nM) unexpectedly blocked improgan antinociception by 65% and 50% after icv doses of 300 nmol and 30 nmol, respectively. These derivatives have 600-fold to 1500-fold lower CB(1) potencies than that of rimonabant, yet they retained improgan antagonist activity in vivo. In vitro dose-response curves with (35)S-GTPgammaS on CB(1) receptor-containing membranes confirmed the approximate relative potency of the derivatives at the CB(1) receptor. Although antagonism of improgan antinociception by rimonabant has previously implicated a mechanistic role for the CB(1) receptor, current findings with rimonabant congeners suggest that receptors other than, or in addition to CB(1) may participate in the pain-relieving mechanisms activated by this drug. The use of congeners such as O-848, which lack relevant CB(1)-blocking properties, will help to identify these cannabinoid-like, non-CB(1) mechanisms. This article describes new pharmacological characteristics of improgan, a pain-relieving drug that acts by an unknown mechanism. Improgan may use a marijuana-like (cannabinoid) pain-relieving mechanism, but it is shown presently that the principal cannabinoid receptor in the brain (CB(1)) is not solely responsible for improgan analgesia.

Abandoned Mid-Canada Radar Line sites in the Western James region of Northern Ontario, Canada: A source of organochlorines for First Nations people?

The potential exists for human exposure to polychlorinated biphenyls (PCBs) and other contaminants originating from abandoned Mid-Canada Radar Line (MCRL) sites in sub-arctic Canada. We examined patterns of differences with respect to body burden of organochlorines (lipid-adjusted) between residents of the Ontario First Nations of Fort Albany (the site of MCRL Site 050) and Kashechewan (no radar base) and Hamilton (an industrial, southern Ontario community) to assess whether the presence of Site 050 influenced organochlorine body burden with respect to the people of Fort Albany. PCBs (Aroclor 1260 and ∑14 PCBs congeners [CBs]) and DDE in the plasma of Fort Albany and Kashechewan subjects were elevated relative to Hamilton participants. PCB and DDE-plasma levels in First Nation women were of comparable magnitude to those reported for Inuit women living in the west/central Northwest Territories. Significantly lower DDE/DDT ratios observed for Fort Albany indicates exposure to higher levels of DDT compared to Kashechewan. The probable source of DDT exposure for Fort Albany people is the DDT-contaminated soil surrounding buildings of Site 050.The results of the correspondence analysis (CA) indicated that people from Hamilton had relatively higher pesticides and lower CB body burdens, while people from Fort Albany and Kashechewan exhibited relatively higher CBs and lower pesticide levels (CA-1). The separation of Fort Albany and Kashechewan from Hamilton was also clear using questionnaire data (i.e., plotting dietary principal component [PC]-1 scores against PC-2); PC-1 was correlated with the consumption of a traditional diet. Separation of Kashechewan and Albany residents occurred because the people of Kashechewan ate more traditional meats and consumed shorebirds. Only one significant relationship was found between PC analysis and contaminant loadings; PC-1 versus CA-3 for Kashechewan.The presence of Site 050 on Anderson Island appears to have influenced organochlorine body burden of the people of Fort Albany. ANCOVA results revealed that it was not activity on Anderson Island that was important, but activity on Site 050 was the influential variable. When these results are considered with the DDE/DDT ratio data and the CB 187 results (Fort Albany and Kashechewan residents differed significantly), the findings are suggestive that Site 050 did influence organochlorine body burden of people from Fort Albany.