Spectral Calculations with DFT

Spectra calculations are an important branch of theoretical modeling, and due to the significant improvements of high-level computational methods, the calculated spectra can be used directly and sometimes help to correct the errors of experimental observations. On the other hand, theoretical computations assist the experimental assignments. The authors discuss three spectral calculations (UV-Vis, IR and NMR) that are the most widely used. UV-Visible spectrum can be carried out employing time-dependent density functional theory (TDDFT) with B3LYP/631G(d,p) and CAM-B3LYP functional method to illustrate the characteristics of vertical electronic excitations. The vibrational spectra can be generated from a list of frequencies and intensities using a Gaussian broadening function method. NMR chemical shifts can be calculated by density functional theory individual gauge for localized orbitals (DFTIGLO) method and by gauge including atomic orbitals (GIAO) approach

Improving Sanitation at Scale: Lessons From TSSM Implementation in East Java, Indonesia

Low-quality or nonexistent sanitation affects health and hinders economic development, especially in the world's poorest countries. To address this issue, the Water and Sanitation Program, a partnership administered by the World Bank and funded by the Bill & Melinda Gates Foundation, launched a global initiative in 2006 at selected sites in India, Indonesia, and Tanzania. In Indonesia, the program was known as the Total Sanitation and Sanitation Marketing initiative, which moved beyond simply building sanitation "hardware" and relied, instead, on providing training and technical assistance to promote collective action to eliminate open defecation and to strengthen demand for and supply of sanitation products and services

Impact of health educational intervention to increase osteoporosis knowledge among women: a systematic review

Osteoporosis is a growing global health concern. It is a silent and incurable disease, and many people are not aware of it till complications occur. Osteoporosis is difficult to treat and still incurable, and so prevention is critically necessary. Indeed, it is preventable by modifying unhealthy lifestyles to maximize bone mass density before its occurrence. Health educational osteoporosis program are known as an important strategy in its prevention. Theses program will increase women’s knowledge levels and alter their health beliefs regarding osteoporosis and preventive behaviors. This paper reports an analysis of the results on osteoporosis educational program for women in different age group

Evaluation of biofertilization on antimicrobial activity and phytochemical profile of Moringa olifera plant

Pot experiment was carried out during May 2019 at private farm in el Manyial, Cairo, Egypt. The investigation target was to find out the difference between using plant growth promoting rhizobacteria (B. cereus, Streptomyces chibaensis, B. megaterium, B. polymyxa) either individual or in combination with each other and mineral fertilization on antimicrobial activity and some phytochemical constitutes of Moringa olifera leaves. The highest values of antimicrobial activity recorded for mineral fertilization on treatment followed by mixed biofertilization treatment (GP4) (B. megaterium, B. polymyxa) against seven foodborne pathogens Escherichia coli, Salmonella typhimurium, Staphylococcus aureus, Pseudomonas aeruginosa, Aspergillus niger, Rhizopus stolonifer and Botrytis cinera, as compared with the control treatment. Biofertilization treatment (B. megaterium, B. polymyxa) recorded increasing over control in (GP10) by 160.8% and decreasing of chemical fertilization by 5.41% for polyphenol content, also, the antioxidant content shown increasing over the control (GP10) by 81.1% and decreasing of chemical fertilization (GP9) by 5.6% as well as vitamin C and A were increased with mineral and biofertilizer (GP4) treatments after 55 days. Biofertilization in (GP4) recorded increasing over control group (GP10) by 48.89%, 27.08% and 58% for vitamin A, C and chlorophyll respectively. Ethyl acetate extract was found to be most potent extract than ethanol and water against all tested microorganism

Effect of Treated Oily Waste Water of Khartoum Refinery on Nubian Goat Kids

One of the very many imposed environmental threats of the petroleum industry internationally is its effluent of treated oily waste water (TOWW), which was reported causing mortalities in small ruminants. This study was carried out to investigate the toxic effects of TOWW of Khartoum Refinery Company (KRC) on Nubian goat kids. Twentyone goat kids were divided into three groups: Group A (control), arranged in 1x3, and B and C (test groups) arranged in 2x3x3. Each test group was divided into three subgroups; B1, B2 and B3 and C1, C2 and C3. Groups B and C were watered for 6 weeks from KRC oxidation ponds II and III, respectively, diluted at ratios of 1:0, 1:1 and 1:2 with tap water respective to subgroups 1, 2 and 3. The control group was tap watered. All groups were fed on a basal ration of 2.86 Mcal ME/kg and crude protein 20.88% energy concentration meeting goat daily requirements. Clinical signs and mortalities were daily observed. Body weights were recorded fortnightly. Blood and serum samples were collected fortnightly for haematological (RBCs, Hb, PCV, WBCs and their differentials) and serum metabolites (glucose, total protein, albumin and globulin), enzymes (AST and ALP) and electrolytes (Ca, P, Co, Cu, Fe and Mn) examinations. Organs samples for histopathological investigations were collected on post mortem examinations or in extremis slaughter. All test groups significantly (P≤ 0.05) lost weight with variations in the total water consumption and similar average water consumption for all subgroups except C3 (P≤0.05). All test groups showed decreased appetite, diarrhoea, weakness and partial paralysis. The mortality was 100%, 66.6% and 33.3% in subgroups C1, C2 and C3, respectively. The mortality was 66.6% in subgroup B3 and 33.3% in each of B2 or B1. Haematologically, test goats were neither anaemic nor infected with haemodilutions (P≤0.05) in subgroups B3, C2 and C3. All test groups showed congestion or haemorrhage in the intestinal submucosa, with detachment of epithelium or detachment of the villi, in response to the osmotic diarrhoea. All test groups showed no significant (P>0.05) changes in serum metabolites, electrolytes or serum enzymes, but livers were congested, stressed and engorged. Bile and kidney showed shrinkage, necrosis of the glomeruli, congestion and haemorrhage in the cortical and medullary tubules. These signs were indications of intensive mineral excretion. It is concluded that TOWW from KRC has toxic effects on Nubian goat kids judged by the early mortalities and by the clinical signs of diarrhoea and recumbency, metabolic disturbances in the liver with histopathological changes in various body systems. It is recommended that TOWW initial concentration be restored by addition of equivalent water to reduce or abolish its toxic manifestations

An overview of osteoporosis and heath promotional strategies for community based osteoporosis prevention in Malaysia

Osteoporosis is a global health problem which affects financial resources for prevention and treatment. It is generally a silent disease, undiagnosed until what would otherwise be a minor trauma from a fall causing a fracture, most commonly occurs at the hip, spine or wrist. It not only causes increase economic burden but also leads to social, physical and psychological consequences which expected to affect more people worldwide by 2050. It is no longer confined to the growing older population but has implications for all age groups. But with the progression of age, bone break down slowly over takes bone formation, resulting in gradual bone loss and more porous, osteoporosis is likely to occur. Such gradual change inevitably contribute progressively to morbidity. An inactive lifestyle, insufficient calcium intake, heavy smoking, excessive alcohol consumption, poor diet, menopausal woman, aged over 50, or have a family history of osteoporosis increase the risk of osteoporotic fractures. Osteoporosis is preventable with proper nutrition and lifestyle habits at the community level through health promotion & education which is effective in improving knowledge and awareness. So educating people on predisposing factors and symptoms of osteoporosis would be one of the best choice for increasing knowledge of osteoporosis inducing behavioural change in the period of peak bone density which is beneficial. Public awareness of osteoporosis remains low, especially in developing countries. So, heath promotional strategies for community based osteoporosis prevention in Malaysia is essential and recommended

Impact of theory based educational intervention on knowledge, belief and self-efficacy regarding osteoporosis among the female staff in Selangor, Malaysia: research concept, framework and methodology

Background: Osteoporosis is a global health problem along with heart disease, stroke, diabetes and cancer which not only causes increase economic burden, it also leads to physical ,mental and social sufferings. It is considered as woman’s chronic health problem which is characterized by decreased bone mass density, micro architectural deterioration of bone tissue and fragility fractures, particularly to the hip, spine, wrist and shoulder. It is a silent undiagnosed disease until a fracture occurs due to an accidental fall. Even though it could affect both gender, 80% of those affected are women. Worldwide, 1 in 3 women over age 50 will affected by osteoporotic fractures, as will 1 in 5 men aged over 50. Objective: To develop, implement and evaluate effectiveness of an educational intervention program on prevention of Osteoporosis based Health Belief Model among the female staff in Universiti Putra Malaysia. Methodology: Single blinded, Cluster Randomized Control Trial will be conducted among female staff in Universiti Putra Malaysia as full time. After cluster sampling, total 240 samples will be allocated in intervention and control group who will expose to educational module and follow up for three months to measure the outcomes. The intervention group will give prevention of osteoporosis knowledge based on Health Belief Model and the control group will in wait list. The data will analyse by computer software SPSS version 22 and the descriptive statistics, paired t test, repeated measure ANOVA, chi square, general linear model will do to measures the outcome. Results from this study about knowledge, belief and self-efficacy regarding osteoporosis among the female staff will help to identify areas that need focus and enforcement

Small molecule inhibitors of West Nile virus

West Nile virus is a human pathogen which is rapidly expanding worldwide. It is a member of the Flavivirus genus and it is transmitted by mosquitos between its avian hosts and occasionally in vertebrate hosts. In humans, the infection is often asymptomatic, but the most severe cases result in encephalitis or meningitis. Around 10% of cases of neuroinvasive disease are fatal. To date there is no effective human vaccine or effective antiviral therapy available to treat WNV infections For this reason, research in this field is rapidly growing. In this article we will review the latest efforts in the design and development of novel WNV inhibitors from a medicinal chemistry point of view, highlighting challenges and opportunities for the researchers working in this field

Value of diffusion MRI versus [18F]FDG PET/CT in detection of cervical nodal metastases in differentiated thyroid cancer patients

Background: In differentiated thyroid cancer (DTC) patients, cervical nodal metastasis is a negative prognostic factor. Preoperative imaging plays an important role in treatment planning for nodal metastasis and recurrence. The aim of the study is to compare the diagnostic performance of the diffusion-weighted magnetic resonance imaging (DW-MRI) and the F-18 flurodeoxyglucose positron emission computed tomography ([18F]FDG PET/CT) in detection of cervical nodal deposits in DTC patients. Materal and methods: The study was conducted on 30 patients, each performed both modalities just before the surgery. The gold standard was the pathological specimens with post-operative clinico-radiological follow-up, to assess the diagnostic performance of each modality. Results: Based on pathological and post-operative clinico-radiological follow up data. Sensitivity, specificity, negative predictive value (NPV), positive predictive value (PPV) and accuracy were 84%, 80%, 50%, 95% and 83% for PET/CT compared to 84%, 60%, 42.8%, 91.3% and 80% for DW-MRI. On comparing the diagnostic performance of combined DW-MRI and PET/CT to each modality alone, the sensitivity and NPV were improved to 96% and 80% respectively. Conclusions: [18F]FDG PET/CT study is a valuable diagnostic modality for the assessment of cervical nodal deposits in DTC patients, surpassing DW-MRI. Combined PET/CT and DW-MRI techniques seemed to have synergistic performance, mainly in terms of sensitivity and NPV, for detection of nodal metastases