DFT-D3 and TD-DFT Studies of the Adsorption and Sensing Behavior of Mn-Phthalocyanine toward NH3, PH3, and AsH3 Molecules.

This study employs density functional theory (DFT) calculations at the B3LYP/6-311+g(d,p) level to investigate the interaction of XH3 gases (X = N, P, As) with the Mn-phthalocyanine molecule (MnPc). Grimme's D3 dispersion correction is applied to consider long-range interactions. The adsorption behavior is explored under the influence of an external static electric field (EF) ranging from -0.514 to 0.514 V/Å. Chemical adsorption of XH3 molecules onto the MnPc molecule is confirmed. The adsorption results in a significant decrease in the energy gap (Eg) of MnPc, indicating the potential alteration of its optical properties. Quantum theory of atoms in molecules (QTAIM) analysis reveals partially covalent bonds between XH3 and MnPc, and the charge density differenc (Δρ) calculations suggest a charge donation-back donation mechanism. The UV-vis spectrum of MnPc experiences a blue shift upon XH3 adsorption, highlighting MnPc's potential as a naked-eye sensor for XH3 molecules. Thermodynamic calculations indicate exothermic interactions, with NH3/MnPc being the most stable complex. The stability of NH3/MnPc decreases with increasing temperature. The direction and magnitude of the applied electric field (EF) play a crucial role in determining the adsorption energy (Eads) for XH3/MnPc complexes. The Eg values decrease with an increasing negative EF, which suggests that the electrical conductivity (σ) and the electrical sensitivity (ΔEg) of the XH3/MnPc complexes are influenced by the magnitude and direction of the applied EF. Overall, this study provides valuable insights into the suggested promising prospects for the utilization of MnPc in sensing applications of XH3 gases.

M-Encapsulated Be12O12 Nano-Cage (M = K, Mn, or Cu) for CH2O Sensing Applications: A Theoretical Study.

DFT and TD-DFT studies of B3LYP/6-31 g(d,p) with the D2 version of Grimme's dispersion are used to examine the adsorption of a CH2O molecule on Be12O12 and MBe12O12 nano-cages (M = K, Mn, or Cu atom). The energy gap for Be12O12 was 8.210 eV, while the M encapsulation decreased its value to 0.685-1.568 eV, whereas the adsorption of the CH2O gas decreased the Eg values for Be12O12 and CuBe12O12 to 4.983 and 0.876 eV and increased its values for KBe12O12 and MnBe12O12 to 1.286 and 1.516 eV, respectively. The M encapsulation enhanced the chemical adsorption of CH2O gas with the surface of Be12O12. The UV-vis spectrum of the Be12O12 nano-cage was dramatically affected by the M encapsulation as well as the adsorption of the CH2O gas. In addition, the adsorption energies and the electrical sensitivity of the Be12O12 as well as the MBe12O12 nano-cages to CH2O gas could be manipulated with an external electric field. Our results may be fruitful for utilizing Be12O12 as well as MBe12O12 nano-cages as candidate materials for removing and sensing formaldehyde gas.

Technical considerations of computer-aided planning in severe orbital trauma: A retrospective study.

The aim of this study was to evaluate the clinical outcomes of linear and orbital volume measurements in severe orbital trauma. Patients with severe orbital trauma that involved more than two walls and entailed a marked degree of comminution were included in this retrospective analysis. However, patients with incomplete clinical records and a simple blowout or zygmatico-orbital fractures were excluded. All the cases underwent surgical correction guided by virtual surgical planning and 3D-printed templates. The measurement protocol depended on assessing orbital dimensions, orbital volumetry, and the zygomatic bone's position in the three-dimensional planes. All patients' preoperative 3D CT scans were obtained, and DICOM files were imported into a three-dimensional image processing software. Data were then converted for 3D reconstruction in the axial, coronal, and sagittal views. A total of 18 patients with a mean age was 39.28 ± 6.28 were included in this study. The results revealed a significant difference between the pre and postoperative differences in distances in relation to the FHP (Frankfurt Horizontal Plane) (P = 0.0014) and sagittal planes (P < 0.0001). The orbital width and height of the traumatized orbit were significantly decreased from 45.26 ± 6.72 mm and 45.30 ± 2.89 mm to 39.74 ± 3.91 mm (P = 0.0022), and 40.34 ± 0.86 mm (P < 0.0001), respectively. Clinically, there was a satisfactory degree of symmetry regarding the zygomatic bones' position and orbital dimensions postoperatively. Moreover, the mean orbital volume on the traumatized side decreased significantly from 23.16 ± 1.91 cm3 preoperatively to 20.7 ± 1.96 cm3 postoperatively (P < 0.0001). These findings were associated with a low incidence of complications. Within the limitations of the study it seems that the described methodology is a relevant addition to clinical treatment options. It incorporates all the latest technology to plan virtual reconstruction surgery in the treatment of complex orbital trauma and should be adapted accordingly in cases of severe displacement and comminution.

Application of soil biofertilizers to a clayey soil contaminated with Sclerotium rolfsii can promote production, protection and nutritive status of Phaseolus vulgaris.

Sclerotium rolfsii is a soil-borne fungus that causes big losses in productivity of various plant species including Phaseolus vulgaris L. The objectives of this study were to (1) evaluate the impacts of Sclerotium rolfsii on growth and production of common bean plants, (2) determine the effects of Sclerotium rolfsii on nutritive contents of beans, and (3) test the efficacy of bio-inoculants on suppressing plant infection with Sclerotium rolfsii. To fulfill these objectives, we used a coupled pot and field experimental approaches during two growing seasons. Common beans were inoculated with either arbuscular mycorrhizal fungi (Claroideoglomus etunicatum), Saccharomyces cerevisiae, or Trichoderma viride solely or in different combinations. Non-inoculated plants and fungicide treated ones were considered as reference treatments. Throughout these experiments, minimal amounts of rock phosphate were added during soil preparation for bio-inoculated treatments, while the non-inoculated reference treatments received a full dose of P as calcium superphosphate. Results revealed that all tested bioinoculants significantly raised the activities of plant defense enzymes i.e. chitinase, peroxidase and polyphenoloxidase as compared to non-inoculated control. Likewise, pre-, post- and plant survival percentages significantly increased due to these bio-inoculations. Increased survival percentages were attributed to the concurrent increases in uptake of N, P and Zn nutrients by plants treated with bioinoculants. In this concern, plant nutrients uptake was higher in combined than single bio-inoculant treatments. Moreover, the uptake values of plant nutrients owing to the combined bio-inoculants were higher than the corresponding ones achieved due to fungicide treatment. In conclusion, application of the tested bio-inoculants, especially the combined ones can be considered an eco-friendly approach that not only enhances plants resistance against infection with Sclerotium rolfsii but also improves plant nutritive status.

Sexual Health Education: Knowledge Level of Oncology Nurses and Barriers to Discussing Concerns With Patients.

BACKGROUND: Cancer treatment has a significant impact on a patient's sexual health and function. However, numerous communication barriers deter healthcare professionals from initiating a sexual health conversation with patients. OBJECTIVES: This study assessed the effects of a nurse-focused sexual health education workshop on change in knowledge of sexual concerns, barriers to discussing sexuality, and frequency of bringing up sexual concerns. METHODS: A train-the-trainer approach was used to educate oncology nurse managers, who then trained oncology nurses (N = 65) at 10 education workshops. Each workshop provided four hours of content on sexual health and incorporated role-play and lecture. FINDINGS: Mean knowledge scores were improved, and barriers to discussing sexuality at the three- and six-month follow-ups were reduced. Frequency in discussing sexual concerns increased at three months and was sustained at six months.

Arbuscular mycorrhiza and environmentally biochemicals enhance the nutritional status of Helianthus tuberosus and induce its resistance against Sclerotium rolfsii.

Chemical fungicides are effective tools in controlling plant pathogens; however, these chemicals can, on the other hand, distress the ecosystem. Accordingly, the current research investigates the potentiality of substituting traditional chemical fungicides by inducing plant resistance against infection with soil-born pathogens i.e. Sclerotium rolfsii in the presence of mycorrhizae (AMF) as plant inoculants and one of the following amendments: humic acid, sulphex (a mixture of canola oil and diluted sulphuric acid) and paclobutrazol (ABZ). To attain the abovementioned objective, a field (mildly infected with S. rolfsii) was cultivated with Helianthus tuberosus (a perennial plant belongs to the Asteraceae family) for two successive seasons (2014 and 2015) and the above-mentioned treatments were tested for their feasibilities in controlling S. rolfsii infection against the chemical fungicide "Vitavax-200" either solely or in combinations in a complete randomized block design. Inoculating plants with AMF or amending soils with either humic acid, Sulphex or ABZ solely increased significantly the activities of plant defense enzymes by approximately 1.5-2.1 folds higher than the control treatment. These treatments also improved NPK availability in soil and; hence, increased their contents within plant tubers. Consequently, these treatments decreased the disease incidence and severity caused by S. rolfsii while improved shoot biomass and tuber yield. In spite of that, these results stood below the prospective of the fungicide treatment. The integrated treatments i.e. "humic acid + AMF", "Sulphex + AMF" and "ABZ + AMF" caused further significant improvements in both NPK availabilities in soil and plant areal bio-masses. This probably induced further plant resistance against the investigated soil-borne pathogen while recorded insignificant variations in disease incidence and severity when compared with the fungicide treatment. Moreover, the integrated treatments increased the tuber yields beyond those attained for the fungicide treatment. Accordingly, such integrated strategies can completely substitute the chemical fungicides; thus, minimize their negative impacts on the ecosystem.

Reversal of life-threatening hepatopulmonary syndrome in Gaucher disease by imiglucerase enzyme replacement therapy.

Advanced liver disease complicated by hepatopulmonary syndrome is a recognized complication of Gaucher disease. Macrophage-targeted, recombinant enzyme replacement therapy is effective in reversing clinical manifestations attributed to the accumulation of glycolipid-laden macrophages but it is not known whether advanced fibrotic features of the disease can be ameliorated. We describe a splenectomized patient with Gaucher disease who developed massive hepatomegaly, cirrhosis of the liver and life-threatening hepatopulmonary syndrome. Treatment with Imiglucerase enzyme replacement therapy resulted in dramatic reversal of hepatopulmonary syndrome and liver disease. Our report suggests that Gaucher disease pathology involving advanced fibrosis and life-threatening complications can be reversed by imiglucerase enzyme therapy. SYNOPSIS: Effect of imiglucerase enzyme replacement therapy on Hepatopulmonary Syndrome in Gaucher Disease.

Chronic valproate treatment influences folliculogenesis and reproductive hormones with possible ameliorating role for folic acid in adult albino rats.

Sodium Valproate (VPA) is known to have deleterious consequences on ovarian function and folliculogenesis. Folic acid (FA) is associated with the quality of many parameters in folliculogenesis. Therefore, we aimed to investigate the effects of chronic Valproate administration on ovarian morphology, folliculogenesis, reproductive hormones, and the possible protective effect of Folic acid supplementation. Forty adult female albino rats were divided into four groups and treated orally for 90 days as follows: Control group received distilled water; FA group received (folic acid 400 µg/day); VPA group received (Na Valproate 200 mg/kg/day) and VPA + FA group received (Na Valproate 200 mg/kg/day + folic acid 400 µg/day). In addition, ovaries were processed for routine histology and immunohistochemistry (TGFß1 and PCNA) and reproductive hormones levels were measured. Results showed a significant decrease in number of follicles in VPA group, while atretic follicles increased compared with control group (P < 0.001). Interestingly, the number of follicles significantly increased in VPA + FA group compared with VPA group (P < 0.001). Also, number of atretic follicles significantly decreased in the VPA + FA group compared to the VPA group. Histochemistry score decreased for TGFß1 and PCNA staining in VPA group compared with control group (P < 0.01). Moreover, Valproate demonstrated a significant increase in testosterone levels in VPA group than control group (P < 0.001). However, VPA group demonstrated a significant decrease in levels of estradiol, progesterone, FSH and LH levels compared with control group. These changes were partially improved in VPA + FA group. In conclusion, FA co-treatment can modulate ovarian follicular and hormonal disturbances induced by valproate, which needs further investigations to identify the precise mechanisms.

Simvastatin improves the eradication rate of Helicobacter pylori: upper Egypt experience.

Background: Helicobacter pylori infection is one of the most prevalent chronic bacterial human infections worldwide. Helicobacter pylori colonizes the gastric mucosa and causes persistent gastritis that may progress to gastric cancer. Increased resistance of H. pylori presents a major problem in most countries. Statins, including simvastatin, which are currently used to treat hypercholesterolemia, appear to have potential synergistic role to antibiotics. This study aimed to assess the value of adding simvastatin as adjuvant to standard triple therapy in patients infected with H. pylori. Methods: This study was conducted on 100 patients diagnosed with H. pylori by the presence of antigen in stools. All patients were randomly subjected either to the standard triple regimen (clarithromycin 500 mg bid + amoxicillin 1 g bid + omeprazole 20 mg bid) (group 1, N=50) or to the standard triple regimen plus simvastatin (clarithromycin 500 mg bid + amoxicillin 1 g bid + omeprazole 20 mg bid + simvastatin 20 mg bid) (group 2, N=50). Both groups were treated for 14 days and eradication of H. pylori was assessed by a stool antigen test 4 weeks after therapy. Results: Eradication of H. pylori infection was significantly higher in patients treated with the standard triple therapy plus simvastatin (n=41, 82%) than in patients treated with the standard triple therapy (n=31, 62%) (P<0.022). Conclusion: Simvastatin significantly improves the H. pylori eradication rate.

Implication of HMOX1 and CCR5 genotypes on clinical phenotype of Egyptian patients with sickle cell anemia.

Sickle cell disease (SCD) is a relatively common inherited hemolytic anemia among individuals of African descent. Genetic factors might clarify clinical diversity of the disease and variations in treatment response. Some researchers investigated heme oxygenase-1 (HMOX1) or chemokine receptor 5 (CCR5Δ32) genotypes among SCD patients and their correlation with fetal hemoglobin (HbF) and disease severity. However, there are no such records among Arab nations. We aimed to estimate the prevalence of the HMOX1-413 A>T (rs2071746) and CCR5Δ32 (rs333) polymorphisms, and to assess their effect on SCD phenotype and HbF level among Egyptian patients. Polymerase chain reaction assay was used to determine these polymorphisms among 100 SCD patients and 100 healthy controls. Though not statistically significant, the frequency of individual carrying HMOX-1 polymorphic AT and TT genotypes in both patient and control groups was 92% and 85% respectively. Regarding CCR5Δ32 polymorphisms, all SCD patients harbored the wild genotype (100%), while the heteromutant genotype was encountered in 2% of our controls. Patients harboring mutant HMOX-1 had a less frequent vaso-occlusive crisis (VOC)/lifetime, less VOC in the last year, less incidence of stroke, less frequency of hospitalization, and responded more frequently to hydroxyurea with statistically significant differences (p = 0.028, 0.007, 0.046, 0.007, and 0.011 respectively). No significant associations with HbF level or other hematologic parameters were encountered among our cohort. Our study results suggest a protective effect of mutant HMOX-1 genotypes in ameliorating the phenotypic severity of the disease. HMOX1-413 A>T (rs2071746) polymorphisms might prove to be a prognostic marker among Egyptian SCD, but not CCR5Δ32 (rs333) polymorphisms.

Use of plant growth promoting Rhizobacteria (PGPR) and mycorrhizae to improve the growth and nutrient utilization of common bean in a soil infected with white rot fungi.

Extensive use of fertilizers and pesticides led to dangerous ecological effects and therefore the biological approaches have been widely recommended to prevent further deterioration for the environment. The current study was conducted to explore the potentiality of using single or combined inoculations by mycorrhizae, Bacillus subtilis and Pseudomonas fluorescence for controlling the infection of common bean plants with Sclerotium rolfsii on one hand and as bio-fertilizers for improving plants nutritional status on the other hand. The soil of study was mildly infected with S. rolfsii and contained high total-P content. Thus, minimal P inputs were added to the inoculated soil in the form of rock phosphate. Activities of plant defense enzymes i.e. chitinase, peroxidase and polyphenol oxidase were determined under the greenhouse conditions and the results obtained herein indicated that activities of such enzymes increased significantly owing to bio-agent inoculations. In this concern, combined treatments resulted in further significant increases over the single ones. A field study was then conducted for two successive years and the results reveal that single inoculations increased straw and green pod yields as well as the uptake of P and Fe by plants as compared with the non-inoculated treatment. Combined inoculants recorded further significant increases in these parameters even when compared with the fungicide treated plants. Generally, straw and pod yields obtained from the second growing season were significantly higher than those attained in the first growing one. Our study confirms the success of the used bio-treatments in minimizing soil pollution through fertilizer and/or pesticide inputs.

Health care providers' roles and responsibilities in management of polypharmacy: Results of a modified Delphi.

BACKGROUND: Little is known about the roles that allow interprofessional teams to effectively manage older patients experiencing polypharmacy. OBJECTIVES: To identify and examine the consensus on salient interprofessional roles, responsibilities and competencies required in managing polypharmacy. METHODS: Four focus groups with 35 team members practising in geriatrics were generated to inform survey development. The sessions generated 63 competencies, roles or responsibilities, which were categorized into 4 domains defined by the Canadian Interprofessional Health Collaborative. The resulting survey was administered nationally to geriatric health care professionals who were asked to rate the importance of each item in managing polypharmacy; we sought agreement within and across professions using a confirmatory 2-round Delphi method. RESULTS: Round 1 was completed by 98 survey respondents and round 2 by 72. There was high intra-professional and interprofessional consensus regarding the importance of competencies among physicians, nurses and pharmacists; though pharmacists rated fewer competencies as important. Less consensus was observed among other health care professionals or they indicated the nonimportance of competencies despite focus group discussion to the contrary. DISCUSSION: Although there is a strong consensus of polypharmacy management competencies across team members who have been more traditionally involved in medication management, there continue to be health care providers with differing understandings of competencies that may contribute to reduced reliance on medication. Lower importance ratings suggest pharmacists may not acknowledge or recognize their own potential roles in interprofessional polypharmacy management. CONCLUSION: Further exploration to understand the underutilization of professional expertise in managing polypharmacy will contribute to refining role clarity and translating competencies in practical settings, as well as guiding educators regarding curricular content.

A multicenter, open-label, phase III study of Abcertin in Gaucher disease.

BACKGROUND: Gaucher disease (GD) is caused by a deficiency in the lysosomal enzyme glucocerebrosidase. Enzyme replacement therapy (ERT) is recommended for clinical improvement. METHODS: The efficacy and safety of a new imiglucerase, Abcertin, were assessed in 7 Egyptian patients with treatment-naïve type 1 GD. Each patient was administered a biweekly 60 U/kg dose of Abcertin for 6 months. The primary endpoint was the change in hemoglobin concentration. The secondary endpoints were changes from baseline in platelet counts, spleen and liver volumes, biomarker levels, skeletal parameters, and bone mineral density. RESULTS: The hemoglobin concentration increased by a mean of 1.96 ±â€Š0.91 g/dL (range 1.11-2.80 g/dL) or 20.6% (P = .001). Statistically significant increases in the platelet count and decreases in the spleen volume and biomarker levels were also observed. There were no severe drug-related adverse events. One patient developed anti-imiglucerase antibodies without neutralizing activity. CONCLUSION: Our study results demonstrate the efficacy and safety of Abcertin in patients with type 1 GD. This suggests that Abcertin can be an alternative ERT option for type 1 GD.

Screening esophagus during routine ultrasound: medical and cost benefits.

OBJECTIVE: Cost-effectiveness analysis is an approach used to determine the value of a medical care option and refers to a method used to assess the costs and health benefits of an intervention. Upon the diagnosis of liver cirrhosis, the current guidelines recommend that all cirrhotic patients have to be screened for the presence of esophageal varices by endoscopy. In addition, patients with a positive family history of esophageal cancer are screened annually. These approaches place a heavy burden on endoscopy units, and repeated testing over time may have a detrimental effect on patient compliance. PATIENTS AND METHODS: Following the recommendations of a recent study entitled 'Detection of risky esophageal varices using two dimensional ultrasound: when to perform endoscopy', the intra-abdominal portion of the esophagus of 1100 patients was divided into a hepatic group, which included 650 patients, and a nonhepatic group, which included 450 patients, who presented with manifestations of liver diseases and gastrointestinal symptoms, respectively, and were examined using standard two-dimensional ultrasound (US) to evaluate cost effectiveness, standard issues, and medical benefits using conventional US. RESULTS: The overall effectiveness analysis of 1100 patients yielded a 41% cost standard benefit calculated to be $114,760 in a 6-month study. CONCLUSION: Two-dimensional US can play an important role in screening for esophageal abnormalities, thus saving money and time. The esophagus should be screened during routine conventional abdominal US.