Association between Vitamin D Deficiency and Vitamin D Receptor Gene Polymorphism (FokI-rs2228570) among Men with Anemia in Babylon Province, Iraq.

Vitamin D or calciferol is a fat-soluble vitamin that has a unique feature of synthesizing in the body mainly by exposure to UV from the sunlight and then transformed to 25 (OH) D by the liver and finally to a vital form 1,25-dihydroxyvitamin D by the kidneys. Vitamin D receptor gene polymorphism (FokI-rs2228570) has been proposed as the major cause of anemia. The present study aimed to discover the association between vitamin D deficiency and vitamin D receptor gene polymorphism (FokI-rs2228570) in patients with anemia. A total of 120 men with anemia and no kidney disorders have been compared with 60 healthy controls in the present case-control study. A single nucleotide polymorphism (SNP) FokI-rs2228570 was detected by PCR and PCR-RFLP techniques. Levels of serum vitamin D, erythropoietin, and some biochemical parameters were detected by the ELISA assay technique. The mutant homozygous genotype ff was more frequent in patients with anemia (45%) than in the controls (15%). Also, the frequency of the f allele was associated with a significant decrease in the levels of vitamin D and hemoglobin in patients (0.62%); therefore, the mutant allele is a risk factor for developing anemia compared with genetic patterns FF and Ff. Vitamin D deficiency is common in those with anemia which is often associated with low hemoglobin and high levels of erythropoietin. Additionally, the genetic frequencies also affect the level of vitamin D which is indicated by low levels of mutant patterns (Ff, ff) in which patients suffer from severe anemia.

Molecular docking, spectroscopic, and quantum chemical studies on aromatic heterocycle tetrakis(4-pyridyl)cyclobutane regioisomers: potential membrane-permeable inhibitors.

Aromatic heterocyclic compounds are commonly used in pharmaceutical and agrochemical products. The usage has been also extended in the production of corrosion inhibitors and electronic, opto-electronic, and NLO devices. The four regioisomers of the aromatic heterocyclic molecule, tetrakis(4-pyridyl)cyclobutane (tpcb), were optimized, and their chemical, electronic, and biological properties were examined. The rctt and rtct isomers were isolated and further characterized by the infrared and Raman spectroscopic techniques, and their vibrational modes with attention on important functional groups were discussed. The theoretical vibrational data obtained by DFT/B3LYP/6-311++G(d,p) were in very good agreement with the experimental ones. The occupancy, bond polarization, hybridization of the N-C bond, bonding characteristics between the pyridyl carbon and cyclobutane moiety, and distribution of electron density for the four tpcb isomers have been explored through NBO analysis. The inversion barrier of the cyclobutane moiety was obtained based on the optimized structures of the planar and puckered configurations of the isomers. The rccc isomer exhibited the least electrophilic character compared to the other tpcb isomers. The chemical significance of tpcb has been further explained by the wave function analyses. Molecular docking results revealed that the tpcb ligand would possess a potential anti-viral and anti-bacterial activity via a membrane-permeable mechanism.

Spectral characterization, thermochemical studies, periodic SAPT calculations and detailed quantum mechanical profiling various physico-chemical properties of 3,4-dichlorodiuron.

A set of experimental and computational techniques have been applied for the understanding of fundamental spectroscopic and reactive properties of 3-(3,4-dichlorophenyl)-1,1-dimethylurea (diuron) compound. Experimental techniques employed in this study encompassed spectroscopic characterization via IR and Raman approaches, while optical properties were studied by measurements of UV/Vis spectra. The thermogravimetric analysis was also studied in order to analyze the stability of diuron. Aside from the determination of reactive properties, DFT calculations on isolated molecules were also used to thoroughly visualize and analyze spectroscopic properties such as IR and UV/Vis. MD simulations were used in order to understand interactions with water, while periodic DFT calculations were used in order to analyze band structure and density of states of the diuron crystal structure. Since the crystal structure of diuron is known, it was used in order to extract the relevant molecular pairs and investigate interactions between them by DFT and symmetry adapted perturbation theory approaches (SAPT).

Conformational profile, vibrational assignments, NLO properties and molecular docking of biologically active herbicide1,1-dimethyl-3-phenylurea.

1,1-Dimethyl-3-phenylurea (known as fenuron) which is a phenyl urea-based widely used herbicide exhibits interesting structural and conformational properties and a notable biological activity. A detailed analysis on the vibrational, molecular and electronic characteristics of fenuron has been carried out. Potential energy scans (PESs) performed at the B3LYP/6-311++G(d,p) level of theory predicted two possible minima corresponding to the optimized anti and synforms resulting from the internal rotation about the N-C bond. The presence of an auxochrome together with the interaction with DMSO solvent exhibited a blue shift corresponding to the C=O orbitals. Delocalization of HOMO and LUMO orbital facilitated the charge transfer effect in the molecule. The calculated HOMO-LUMO energies, chemical potential, energy gap and global hardness suggested a low softness value for the compound while its biological activity was described by the value of electrophilicity. Chlorine substitution in the phenyl ring influenced the orbital delocalization for ortho and para substitutions but that of meta remained unaffected. NLO properties were noticed to increase due to chlorine substitution in the parent molecule. The docking results suggested that the compound exhibits an inhibitory activity against mitochondrial ubiquinol-cytochrome-c reductase and can be developed as a potential anticancer agent.

Principal components analysis of Raman spectral data for screening of Hepatitis C infection.

In the current study, Raman spectroscopy is employed for the identification of the biochemical changes taking place during the development of Hepatitis C. The Raman spectral data acquired from the human blood plasma samples of infected and healthy individuals is analysed by Principal Components Analysis and the Raman spectral markers of the Hepatitis C Virus (HCV) infection are identified. Spectral changes include those associated with nucleic acidsat720 cm-1, 1077 cm-1 1678 (CO stretching mode of dGTP of RNA), 1778 cm-1 (RNA), with proteins at 1641 cm-1(amide-I), 1721 cm-1(CC stretching of proteins) and lipids at 1738 cm-1(CO of ester group in lipids). These differences in Raman spectral features of blood plasma samples of the patients and healthy volunteers can be associated with the development of the biochemical changes during HCV infection.

Facile preparation of g-C3N4 modified BiOCl hybrid photocatalyst and vital role of frontier orbital energy levels of model compounds in photoactivity enhancement.

A novel hybrid photocatalyst (g-C3N4/BiOCl) using g-C3N4 series modified with BiOCl having controllable mass ratios among the g-C3N4 and BiOCl molecules was prepared through hydrolysis process of Bi(3+) onto g-C3N4, using NaBiO3 and g-C3N4 produced from pyrolysis of melamine as the starting materials. The microstructure, morphology and optical properties of the synthesized g-C3N4/BiOCl were characterized using X-ray diffraction (XRD), scanning electron microscopy (SEM), UV-Vis diffuse reflection spectroscopy (DRS) and photoluminescence (PL) emission spectroscopy. The photoactivity of the g-C3N4/BiOCl was evaluated by photodegradation of Rhodamine B(RhB) from water as a model toxic contaminant. The RhB photodegradation results revealed that the photocatalytic activity of g-C3N4/BiOCl hybrid photocatalyst (mass ratio of g-C3N4/BiOCl equals to 2:8) exhibits superior activity as compared with pure BiOCl under visible light irradiation. The effects of pH, initial concentration of the model contaminant as well as the catalyst recycling on the photoactivity (or photostability) of g-C3N4/BiOCl were investigated in depth as well. Quantum chemical calculations revealed that the photoactivity enhancement is strongly dependent on the active role played by the frontier orbital energy levels of dye molecules and a probable correlation of "structure-activity" relationship was established.

Photodegradation of Rhodamine B over unexcited semiconductor compounds of BiOCl and BiOBr.

This study reported, for the first time systematically, photodegradation of Rhodamine B (RhB) in aqueous solution over BiOCl and BiOBr semiconductors. Under visible light irradiation (λ>400 nm, λ>420 nm and λ=550±15 nm), RhB adsorbed on the surface of BiOCl and BiOBr was photosensitized and decomposed effectively over unexcited BiOCl and BiOBr. The degradation of Methyl Orange (MO) and Methylene Blue (MB) over BiOCl and BiOBr was investigated as well, and the results were compared with RhB photodegradation. It was found that MB molecules having the lowest LUMO could not be degraded by this process. Utilizing the quantum chemical calculation (Gaussian 03 program), the relationship between frontier orbital energy of selected dye molecules and photodegradation rate was established for the first time in this study.

Nosocomial diarrhoea in relation to sanitation state: a study in Tikrit, Iraq.

A cross-sectional hospital-based study of 259 children aged < 5 years was carried out in Tikrit, Iraq, to identify the prevalence of nosocomial diarrhoea and sources of contamination in the ward environment. Nosocomial diarrhoea was diagnosed in 84 children (32.4%). Children with diarrhoea were more likely than unaffected children to be bottle-fed, given unboiled water, to have unclean food containers and contaminated bed sheets. Three out of 5 brands of formula milk (unopened cans) were contaminated. Three-quarters of medical staff and employees had contaminated hands. Enterobacter spp., Pseudomonas aeruginosa and Citrobacter spp. were the most commonly identified microorganisms. A greater emphasis on personal hygiene, improved care practices and promotion of breastfeeding is recommended.

Nosocomial diarrhoea in relation to sanitation state: a study in Tikrit, Iraq

A cross-sectional hospital-based study of 259 children aged < 5 years was carried out in Tikrit, Iraq, to identify the prevalence of nosocomial diarrhoea and sources of contamination in the ward environment. Nosocomial diarrhoea was diagnosed in 84 children [32.4%]. Children with diarrhoea were more likely than unaffected children to be bottle-fed, given unboiled water, to have unclean food containers and contaminated bed sheets. Three out of 5 brands of formula milk [unopened cans] were contaminated. Three-quarters of medical staff and employees had contaminated hands. Enterobacter spp., Pseudomonas aeruginosa and Citrobacter spp. were the most commonly identified microorganisms. A greater emphasis on personal hygiene, improved care practices and promotion of breastfeeding is recommended

Potential energy scans and vibrational assignments of cyclopropanecarboxylic acid and cyclopropanecarboxamide.

The structural stability and internal rotations in cyclopropanecarboxylic acid and cyclopropanecarboxamide were investigated by the DFT-B3LYP and the ab initio MP2 calculations using 6-311G** and 6-311+G** basis sets. The computations were extended to the MP4//MP2/6-311G** and CCSD(T)//MP2/6-311G** single-point calculations. From the calculations the molecules were predicted to exist predominantly in the cis (C=O group eclipses the cyclopropane ring) with a cis-trans barrier of about 4-6kcal/mol. The OCOH torsional barrier in the acid was estimated to be about 12-13kcal/mol while the corresponding OCNH torsional barrier in the amide was calculated to be about 20kcal/mol. The equilibrium constant k for the cis<-->trans interconversion in cyclopropanecarboxylic acid was calculated to be 0.1729 at 298.15K that corresponds to an equilibrium mixture of about 85% cis and 15% trans. The vibrational frequencies were computed at the DFT-B3LYP level. Normal coordinate calculations were carried out and potential energy distributions were calculated for the low energy cis conformer of the molecules. Complete vibrational assignments were made on the basis of normal coordinate calculations and comparison with experimental data of the molecules.

Prevalence and correlates of conduct disorder among inmates of juvenile detention centres, United Arab Emirates.

The prevalence of conduct disorder was assessed in 77 young people in 4 juvenile detention centres in the United Arab Emirates (UAE). The prevalence of conduct disorder was 24.7%, and recidivism, as indicated by repeat admissions to the centres, was found to be associated with conduct disorder. Having a diagnosis of conduct disorder was associated with a lower educational and occupational level of the father, as well as living with a single parent or relatives. Among UAE nationals, conduct disorder was also associated with having a mother who was a non-UAE national.

Prevalence and correlates of conduct disorder among inmates of juvenile detention centres, United Arab Emirates

The prevalence of conduct disorder was assessed in 77 young people in 4 juvenile detention centres in the United Arab Emirates [UAE]. The prevalence of conduct disorder was 24.7%, and recidivism, as indicated by repeat admissions to the centres, was found to be associated with conduct disorder. Having a diagnosis of conduct disorder was associated with a lower educational and occupational level of the father, as well as living with a single parent or relatives. Among UAE nationals, conduct disorder was also associated with having a mother who was a non-UAE national

Sentinel lymph node biopsy in the Sultanate of Oman.

OBJECTIVE: To establish the feasibility of newly started sentinel lymph node (SLN) biopsy in our center at the Royal Hospital in the Sultanate of Oman. METHODS: Twenty five patients with Breast cancer and melanoma were staged with sentinel lymph node (SLN) biopsy, followed by Axillary lymph Node Dissection (ALND). Axillary SLN were detected by injection of blue dye alone or with radioisotope. Intraoperatively, a gamma probe detector identified the isotope-labeled SLN. Two patients underwent preoperative lymphoscintigraphy. The SLNs were examined histologically by hematoxylin-eosin staining and, if negative by this method an immunohistochemical staining (IHC) was done. RESULTS: The only failure to detect inguinal SLN was one case after neoadjuvant chemotherapy. Total detection rate of SLN was of 96%. Metastatic spread occurred in 11 patients of these 9 had other lymph node (LN) involved. Nine patients had no SLN involvement and no other LNs involved. CONCLUSIONS: Ethically, according to the international recommendations and looking to the statistics of the Sultanate all clinical NO should have the choise of SLN biopsy prior to ALND.

Prognosis for fertility and ovarian function after treatment with radioiodine for thyroid cancer.

The aim of this study was to review the outcome of ablative radioiodine treatment on ovarian function in young women treated for differentiated thyroid carcinoma. Of 1398 patients with differentiated thyroid cancer, 496 were women under the age of 40 at the time of diagnosis who had received radioiodine therapy. Of these, 322 received a single 3 GBq ablation dose of radioiodine while the remainder received subsequent treatment with (131)I with a cumulative activity of 8.5-59 GBq for residual, recurrent, or metastatic disease. Transient amenorrhoea or menstrual irregularities lasting up to 10 months were experienced in 83 patients (17%). No cases of permanent ovarian failure were recorded. There were 427 children born to 276 women; only one patient wishing to achieve a successful pregnancy outcome has been unsuccessful. Four premature births and 14 miscarriages occurred but no congenital abnormalities were reported. The risk of permanent damage to the ovaries after ablative radioiodine treatment appears to be low and patients can be reassured they can have normal pregnancies after this treatment.

Substituent effects on structural stability of formyl ketene and analysis of vibrational spectra of formyl haloketenes and formyl methylketene.

The conformational behavior and the structural stability of formyl fluoroketene, formyl chloroketene and formyl methylketene were investigated by utilizing quantum mechanical DFT calculations at B3LYP/6-31I + + G** and ab initio calculations at MP2/6-311 + + G** levels. The three molecules were predicted to have a planar s-cis<-->s-trans conformational equilibrium. From the calculations, the direction of the conformational equilibrium was found to be dependent on the nature of the substituting group. In formyl haloketenes, the cis conformation, where the C=O group eclipses the ketenic group, was expected to be of lower energy than the trans conformer. In the case of formyl methylketene the conformational stability was reversed and the trans form (the aldehydic hydrogen eclipsing the ketenic group) was calculated to be about 2 kcal mol(-1) lower in energy than the cis form. The calculated cis-trans energy barrier was found to be in the order: fluoride (15.3 kcal mol(-1)) > chloride (13.1 kcal mol(-1)) > methyl (11.7 kcal mol(-1). Full optimization was performed at the ground and the transition states of the molecules. The vibrational frequencies for the stable conformers of the three ketenic systems were computed at the DFT-B3LYP level, and the zero-point corrections were included into the calculated rotational barriers. Complete vibrational assignments were made on the basis of both normal coordinate calculations and comparison with experimental results of similar molecules.

Hepatosplenic gamma/delta T-cell lymphoma in immunocompromised patients. Report of two cases and review of literature.

We describe 2 male patients in whom hepatosplenic gamma/delta T-cell lymphoma (HSTL) developed 6 and 10 years after renal transplantation. The onset was abrupt with systemic symptoms, cytopenia, and hepatosplenomegaly. The histologic examination of the spleen (case 1), liver, and bone marrow revealed sinusoidal infiltrates of markedly abnormal lymphocytes. The neoplastic cells in these cases were CD2+, CD3+, CD4-, CD5-, CD7+, CD8+, CD16+, CD56+, beta F1-negative, and TIA-1-negative. Both cases displayed clonal rearrangement of the T-cell receptor (TCR) delta gene and the TCR beta gene. The spleen in case 1 was positive for Epstein-Barr virus genome and showed TCR-gamma gene rearrangement by polymerase chain reaction. Isochromosome 7 [i(7)(q10)] was found in each case. Both patients died within 4 months of diagnosis. HSTL has been reported in only 5 renal transplant recipients. HSTL may be relatively more frequent in immunocompromised patients compared with the general population.

Value of protein-bound radioactive iodine measurements in the management of differentiated thyroid cancer treated with (131)I.

Measurement of the protein-bound radioactive iodine level (PBI(131)) in the plasma of patients following (131)I-iodide administration for thyroid cancer has been re-examined in a retrospective study of 171 patient episodes. It is shown that whereas the previously used threshold value for the measurement at 6 days does not correlate well with the 3-day whole body scan, there is good agreement between the scan and the temporal changes in PBI(131) from 1-6 days: an increasing PBI(131) correlates with a positive scan, and a decreasing PBI(131) with a negative scan. The area under the curve (AUC) for the PBI(131)-time curve is related to the absorbed dose for the tumour. For a small group of 11 patients, dosimetry estimates were made from serial scans, quantified with phantoms; these absorbed doses correlated with the AUC and the 6-day PBI(131). Therefore, it is suggested that these parameters may be useful in predicting absorbed radiation dose in these patients.

A multicenter investigation with interphase fluorescence in situ hybridization using X- and Y-chromosome probes.

Twenty-six laboratories used X and Y chromosome probes and the same procedures to process and examine 15,600 metaphases and 49,400 interphases from Phaseolus vulgaris-leucoagglutinin (PHA)-stimulated lymphocytes. In Part I, each laboratory scored 50 metaphases and 200 interphases from a normal male and a normal female from its own practice. In Part II, each laboratory scored 50 metaphases and 200 interphases on slides prepared by a central laboratory from a normal male and a normal female and three mixtures of cells from the male and female. In Part III, each laboratory scored 50 metaphases (in samples of 5, 10, 15, and 20) and 100 interphases (in samples of 5, 10, 15, 20, and 50) on new, coded slides of the same specimens used in Part II. Metaphases from male specimens were scored as 98-99% XY with no XX cells, and 97-98% of interphases were scored as XY with 0.04% XX cells. Metaphases from female specimens were scored as 96-97% XX with 0.03% XY cells, and 94-96% of interphases were scored as XX with 0.05% XY cells. Considering the data as a model for any probe used with fluorescence in situ hybridization (FISH), a statistical approach assessing the impact of analytical sensitivity on the numbers of observations required to assay for potential mosaicisms and chimerisms is discussed. The workload associated with processing slides and scoring 50 metaphases and 200 interphases using FISH averaged 27.1 and 28.6 minutes, respectively. This study indicates that multiple laboratories can test/develop guidelines for the rapid, efficacious, and cost-effective integration of FISH into clinical service.

Should doctors inform terminally ill patients? The opinions of nationals and doctors in the United Arab Emirates.

OBJECTIVES: To study the opinions of nationals (Emiratis) and doctors practising in the United Arab Emirates (UAE) with regard to informing terminally ill patients. DESIGN: Structured questionnaires administered during January 1995. SETTING: The UAE, a federation of small, rich, developing Arabian Gulf states. PARTICIPANTS: Convenience samples of 100 Emiratis (minimum age 15 years) and of 50 doctors practising in government hospitals and clinics. RESULTS: Doctors emerged as consistently less in favour of informing than the Emiratis were, whether the patient was described as almost certain to die during the next six months or as having a 50% chance of surviving, and even when it was specified that the patient was requesting information. In the latter situation, a third of doctors maintained that the patient should not be told. Increasing survival odds reduced the number of doctors selecting to inform; but it had no significant impact on Emiratis' choices. When Emiratis were asked whether they would personally want to be informed if they had only a short time to live, less than half responded in the way they had done to the in principle question. CONCLUSIONS: The doctors' responses are of concern because of the lack of reference to ethical principles or dilemmas, the disregard of patients' wishes and dependency on survival odds. The heterogeneity of Emiratis' responses calls into question the usefulness of invoking norms to explain inter-society differences. In the current study, people's in principle choices did not provide a useful guide to how they said they would personally wish to be treated.