Search results for: screening

Authors: Sandra Figueiredo

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To guarantee the well-being and the academic achievement it is crucial into the global society to develop techniques to assess language competence and control psychological aspects on the second language learning context. The current scenario of the war conflicts that are emerging mostly in Europe and Middle East have been resulting in forced immigration and refugees’ maladjustment. The inclusion is the priority for United Nations concerning the sustainability of societies. For inclusion, psychological screening tests and educational tools are urgent. Method: Approximately 100 refugees from Ukraine were assessed, in Portugal, under the administration of the PCL-5. This 20-item instrument evaluates the Post-Traumatic Disorder. Expected results: The statistical analysis will be performed with the International Database Analyzer and SPSS (v. 28). The results expected are the relationship between traumatic events caused by war and post-traumatic symptomatology (anxiety, hypervigilance, stress). Implications: The data will be discussed concerning the problems of belonging, the psychological constraints and educational attainment (language needs included) experienced by the individuals more recently arrived to the hosting societies. The refugees’ acculturation process and the emotional regulation will be addressed.

Keywords: refugees, immigration, educational needs, trauma, inclusion, second language.

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Authors: Issam M Hajjaji, Adel Tajoury, Salah R Benhamid

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The MENA region has the highest prevalence of diabetes in the world. Various risk scores were developed, not all appropriate locally. The objective of this study is to apply the FINDRISC Score to adult Libyan males to determine its significance, sensitivity, specificity and Positive Predictive Values as an initial screening tool for type 2 diabetes, and suggest a cut-off point. Methods: 600 subjects answered the questionnaire at their place of work, and their waist, weight, height & BP were measured. Thereafter, after excluding those with known diabetes, an Oral Glucose Tolerance Test was done. Results: 414 subjects aged 19-78 completed the questionnaire and tests. 35 (8.4%) had impaired glucose tolerance (IGT) and 13 (3.1%) had diabetes (DM). The AUC-ROC for IGT was 0.614 (95% CI: 0.527-0.701), for DM 0.810 (95% CI: 0.709-0.911) and for both 0.689 (95% CI: 0.609-0.769). The Positive Predictive Value for a cut-off score of 5 were 15.5%, 11.7% & 5.7% for both conditions combined, prediabetes & diabetes respectively. The equivalent values for a cut-off score of 8 were 16.1%, 9.0% & 7.7%. The Negative Predictive Values were uniformly above 90%. Conclusions & Recommendations: The FINDRISC Score had a low predictive value for dysglycaemia in this sample and performed at a level of significance for IGT that is similar to other MENA countries, but did better for DM. A larger sample that included women is suggested, with a view of adjusting the Score to suit the local population.

Keywords: diabetes, FINDRISK, Libya, prediabetes

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Authors: Chayanika Rout, Debjani Chakraborty, Adrijit Goswami

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Our work presents an inventory model which illustrates imperfect production and imperfect inspection processes for deteriorating items. A cost-minimizing model is studied considering two types of inspection errors, namely, Type I error of falsely screening out a proportion of non-defects, thereby passing them on for rework and Type II error of falsely not screening out a proportion of defects, thus selling those to customers which incurs a penalty cost. The screened items are reworked; however, no returns are entertained due to deteriorating nature of the items. In more practical situations, certain parameters such as the demand rate and the deterioration rate of inventory cannot be accurately determined, and therefore, they are assumed to be triangular fuzzy numbers in our model. We calculate the optimal lot size that must be produced in order to minimize the total inventory cost for both the crisp and the fuzzy models. A numerical example is also considered to exemplify the procedure which is followed by the analysis of sensitivity of various parameters on the decision variable and the objective function.

Keywords: deteriorating items, EPQ, imperfect quality, rework, type I and type II inspection errors

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Authors: Khlood F. Salman, Richard Zoucha, Hani Nawafleh

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Introduction: Jordan ranks the fourth highest breast cancer prevalence after Lebanon, Bahrain, and Kuwait. Considerable evidence showed that cultural, ethnic, and economic differences influence a woman’s practice to early detection and prevention of breast cancer. Objectives: To understand women’s health beliefs and values in relation to early detection of breast cancer; and to explore the impact of these beliefs on their decisions regarding reluctance or acceptance of early detection measures such as mammogram screening. Design: A qualitative focused ethnography was used to collect data for this study. Settings: The study was conducted in the second largest city surrounded by a large rural area in Ma’an- Jordan. Participants: A total of twenty seven women, with no history of breast cancer, between the ages of 18 and older, who had prior health experience with health providers, and were willing to share elements of personal health beliefs related to breast health within the larger cultural context. The participants were recruited using the snowball method and words of mouth. Data collection and analysis: A short questionnaire was designed to collect data related to socio demographic status (SDQ) from all participants. A Semi-structured interviews guide was used to elicit data through interviews with the informants. Nvivo10 a data manager was utilized to assist with data analysis. Leininger’s four phases of qualitative data analysis was used as a guide for the data analysis. The phases used to analyze the data included: 1) Collecting and documenting raw data, 2) Identifying of descriptors and categories according to the domains of inquiry and research questions. Emic and etic data is coded for similarities and differences, 3) Identifying patterns and contextual analysis, discover saturation of ideas and recurrent patterns, and 4) Identifying themes and theoretical formulations and recommendations. Findings: Three major themes were emerged within the cultural and religious context; 1. Fear, denial, embarrassment and lack of knowledge were common perceptions of Ma’anis’ women regarding breast health and screening mammography, 2. Health care professionals in Jordan were not quick to offer information and education about breast cancer and screening, and 3. Willingness to learn about breast health and cancer prevention. Conclusion: The study indicated the disparities between the infrastructure and resourcing in rural and urban areas of Jordan, knowledge deficit related to breast cancer, and lack of education about breast health may impact women’s decision to go for a mammogram screening. Cultural beliefs, fear, embarrassments as well as providers lack of focus on breast health were significant contributors against practicing breast health. Health providers and policy makers should provide resources for the establishment health education programs regarding breast cancer early detection and mammography screening. Nurses should play a major role in delivering health education about breast health in general and breast cancer in particular. A culturally appropriate health awareness messages can be used in creating educational programs which can be employed at the national levels.

Keywords: breast health, beliefs, cultural context, ethnography, mammogram screening

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Authors: Massimiliano Panella, Sara Bortoluzzi, Sophia Russotto, Daniele Nicolini, Carmela Rinaldi

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Osteoporosis affects more than 200 million people worldwide. About 75% of osteoporosis cases are undiagnosed or diagnosed only when a bone fracture occurs. Since osteoporosis related fractures are significant determinants of the burden of disease and health and social costs of aging populations, we believe that this is the early identification and treatment of high-risk patients should be a priority in actual healthcare systems. Screening for osteoporosis by dual energy x-ray absorptiometry (DEXA) is not cost-effective for general population. An alternative is pulse-echo ultrasound (PEUS) because of the minor costs. To this end, we developed an early detection program for osteoporosis with PEUS, and we evaluated is possible impact and sustainability. We conducted a cross-sectional study including 1,050 people in Italy. Subjects with >1 major or >2 minor risk factors for osteoporosis were invited to PEUS bone mass density (BMD) measurement at the proximal tibia. Based on BMD values, subjects were classified as healthy subjects (BMD>0.783 g/cm²) and pathological including subjects with suspected osteopenia (0.783≤BMD>0.719 g/cm²) or osteoporosis (BMD ≤ 0.719 g/cm²). The responder rate was 60.4% (634/1050). According to the risk, PEUS scan was recommended to 436 people, of whom 300 (mean age 45.2, 81% women) accepted to participate. We identified 240 (80%) healthy and 60 (20%) pathological subjects (47 osteopenic and 13 osteoporotic). We observed a significant association between high risk people and reduced bone density (p=0.043) with increased risks for female gender, older ages, and menopause (p<0.01). The yearly cost of the screening program was 8,242 euros. With actual Italian fracture incidence rates in osteoporotic patients, we can reasonably expect in 20 years that at least 6 fractures will occur in our sample. If we consider that the mean costs per fracture in Italy is today 16,785 euros, we can estimate a theoretical cost of 100,710 euros. According to literature, we can assume that the early treatment of osteoporosis could avoid 24,170 euros of such costs. If we add the actual yearly cost of the treatments to the cost of our program and we compare this final amount of 11,682 euros to the avoidable costs of fractures (24,170 euros) we can measure a possible positive benefits/costs ratio of 2.07. As a major outcome, our study let us to early identify 60 people with a significant bone loss that were not aware of their condition. This diagnostic anticipation constitutes an important element of value for the project, both for the patients, for the preventable negative outcomes caused by the fractures, and for the society in general, because of the related avoidable costs. Therefore, based on our finding, we believe that the PEUS based screening performed could be a cost-effective approach to early identify osteoporosis. However, our study has some major limitations. In fact, in our study the economic analysis is based on theoretical scenarios, thus specific studies are needed for a better estimation of the possible benefits and costs of our program.

Keywords: osteoporosis, prevention, public health, screening

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Authors: Radhika S. Oke, Rebecca S. Thombre

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Medicinal plants and herbs have a great history of their utility as remedy for treatment of variety of ailments. Secondary metabolites present in these plants are responsible for their medicinal activity. In the present investigation, phytochemical screening of aqueous and alcoholic leaf extract of Anethum graveolens L. was performed. Total phenolic content and total antioxidant activity of the extracts was quantitatively estimated by Folin-Ciocalteau method and DPPH (1, 1-Diphenyl-2-picryl hydrazyl) method respectively. Qualitative tests suggested that Alkaloids, tannins and phenolic compounds were present in all the extracts of the plant. Aqueous extracts was found to have more phytochemicals as compared to alcoholic extracts. Extract of Anethum graveolens L. was found to contain good amount phenolics and exhibited antioxidant activity. The extracts also demonstrated potent antimicrobial activity against selected gram positive and negative bacteria. The study revealed the potential application of Anethum graveolens L. (Dill) in medicine and health.

Keywords: Anethum graveolens L., antioxidant, antimicrobial activity, medicine and health

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Authors: Zeynep Yazgan, Gökhan Aygün, Reyhan Çalışkan

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Objective: Invasive fungal infections are a serious threat in terms of morbidity and mortality, especially in immunocompromised patients. The most frequently isolated agents are Aspergillus genus fungi, and sensitivity to azoles, which are the first choice in treatment, decreases. In our study, we aimed to investigate the use of the agar plate screening method as a fast, easy, and practical method in determining azole resistance in Aspergillus spp. species. Methods: Our study was conducted with 125 Aspergillus spp. isolates produced from various clinical samples. Aspergillus spp. isolates were identified by conventional methods and azole resistance was determined by gradient test and agar plate screening method. Broth microdilution method was applied to resistant isolates, and CypA-L98H and CypA-M220 mutations in the cyp51A gene were investigated. Results: In our study, 55 A. fumigatus complex (44%), 42 A. flavus (33.6%), 6 A. terreus (5%), 4 A. niger (3%) and 18 Aspergillus spp. (14%) were identified. With the gradient test method, resistance to VOR and POS was detected in 1 (1.8%) of A.fumigatus isolates, and resistance to ITR was detected in 3 (5.45%). With the agar plate method, 1 of the A.fumigatus isolates (1.8%) had VOR, ITR, POS, 1 of the A.terreus isolates (16.7%) had VOR, 1 of the A.niger isolates (25%) had ITR. Resistance to VOR and POS was detected in 2 Aspergillus spp. isolates (11%), and resistance to ITR was detected in 1 (5.6%). Sensitivity and specificity were determined as 100% for VOR and POS in A. fumigatus species, 33.3% and 100% for ITR, respectively, 100% for ITR in A. flavus species, and 100% for ITR and POS in A. terreus species. By broth microdilution method in 7 isolates in which resistance was detected by gradient test and/or agar plate screening method; 1 A.fumigatus resistant to ITR, VOR, POS, 2 A.fumigatus resistant to ITR, 2 Aspergillus spp. ITR, VOR, POS MICs were determined as 2µg/ml and 8µg/ml, 8µg/ml and >32µg/ml, 0.5µg/ml and 4µg/ml, respectively. CypA-L98H mutations were detected in 5 of these isolates, CypA-M220 mutations were detected in 6, and no mutation was detected in 1. CypA-L98H and CypA-M220 mutations were detected in 1 isolate for which resistance was not detected. Conclusion: The need for rapid antifungal susceptibility screening tests is increasing in the treatment of aspergillosis. Although the sensitivity of the agar plate method was determined to be 33.3% for A.fumigatus ITR in our study, its sensitivity and specificity were determined to be 100% for ITR, VOR, and POS in other species. The low sensitivity value detected for A.fumigatus showed that agar plate drug concentrations should be updated in accordance with the latest regulations of EUCAST guidelines. The CypA-L98H and CypA-M220 mutations detected in our study suggested that the distribution of azole resistance-related mutations in different regions in our country should be investigated. In conclusion, it is thought that the agar plate method, which can be easily applied to detect azole resistance, is a fast and practical method in routine use and can contribute to both the determination of effective treatment strategies and the generation of epidemiological data.

Keywords: Aspergillus, agar plate, azole resistance, cyp51A, cypA-L98H, cypA-M220

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Authors: Kwok W. Mui, Ling T. Wong, Tsz W. Tsang

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Many Hong Kong people nowadays spend most of their lifetime working indoor. Since poor Indoor Air Quality (IAQ) potentially leads to discomfort, ill health, low productivity and even absenteeism in workplaces, a call for establishing statutory IAQ control to safeguard the well-being of residents is urgently required. Although policies, strategies, and guidelines for workplace IAQ diagnosis have been developed elsewhere and followed with remedial works, some of those workplaces or buildings have relatively late stage of the IAQ problems when the investigation or remedial work started. Screening for IAQ problems should be initiated as it will provide information as a minimum provision of IAQ baseline requisite to the resolution of the problems. It is not practical to sample all air pollutants that exit. Nevertheless, as a statutory control, reliable, rapid screening is essential in accordance with a compromise strategy, which balances costs against detection of key pollutants. This study investigates the feasibility of using an IAQ index as a parameter of IAQ control in Hong Kong. The index is a screening parameter to identify the unsatisfactory workplace IAQ and will highlight where a fully effective IAQ monitoring and assessment is needed for an intensive diagnosis. There already exist a number of representative common indoor pollutants based on some extensive IAQ assessments. The selection of pollutants is surrogate to IAQ control consists of dilution, mitigation, and emission control. The IAQ Index and assessment will look at high fractional quantities of these common measurement parameters. With the support of the existing comprehensive regional IAQ database and the IAQ Index by the research team as the pre-assessment probability, and the unsatisfactory IAQ prevalence as the post-assessment probability from this study, thresholds of maintaining the current measures and performing a further IAQ test or IAQ remedial measures will be proposed. With justified resources, the proposed IAQ Index and assessment protocol might be a useful tool for setting up a practical public IAQ surveillance programme and policy in Hong Kong.

Keywords: assessment, index, indoor air quality, surveillance programme

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Authors: C. Vázquez, L. M. Gigirey, C. P. del Oro, S. Seoane

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Early detection of visual problems plays a key role in the aging process. However, although vision problems are common among older people, the percentage of aging people who perform regular optometric exams is low. In fact, uncorrected refractive errors are one of the main causes of visual impairment in this group of the population. Purpose: To evaluate functional vision of older residents in order to show the urgent need of visual screening programs in Galician nursing homes. Methodology: We examined 364 older adults aged 65 years and over. To measure vision of the daily living, we tested distance and near presenting visual acuity (binocular visual acuity with habitual correction if warn, directional E-Snellen) Presenting near vision was tested at the usual working distance. We defined visual impairment (distance and near) as a presenting visual acuity less than 0.3. Exclusion criteria included immobilized residents unable to reach the USC Dual Sensory Loss Unit for visual screening. Association between categorical variables was performed using chi-square tests. We used Pearson and Spearman correlation tests and the variance analysis to determine differences between groups of interest. Results: 23,1% of participants have visual impairment for distance vision and 16,4% for near vision. The percentage of residents with far and near visual impairment reaches 8,2%. As expected, prevalence of visual impairment increases with age. No differences exist with regard to the level of functional vision between gender. Differences exist between age group respect to distance vision, but not in case of near vision. Conclusion: prevalence of visual impairment is high among the older people tested in this pilot study. This means a high percentage of older people with limitations in their daily life activities. It is necessary to develop an effective vision screening program for early detection of vision problems in Galician nursing homes.

Keywords: functional vision, elders, aging, nursing homes

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Authors: Mona Almanasef, Dalia Almaghaslah, Geetha Kandasamy, Rajalakshimi Vasudevan, Sadia Batool

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Background: Community pharmacists are one of the most accessible healthcare practitioners worldwide and their services are used by a large proportion of the population. Expanding the roles of community pharmacists could contribute to reducing pressure on general health practice and other areas of health services. This research aimed to evaluate the contribution of community pharmacists in the provision of public health services and to investigate the perceived barriers to the provision of these services in Saudi Arabia. Materials and Methods: This study followed a cross-sectional design using an online anonymous self-administered questionnaire. The study took place in the Asir region, Saudi Arabia, between September 2019 and February 2020. A convenience sampling strategy was used to select and recruit the study participants. The questionnaire was adapted from previous research and involved three sections: demographics, involvement in public health services and barriers to practicing public health roles. Results: The total number of respondents was 193. The proportion of respondents who reported that they were “very involved” or “involved” in each service was 61.7% for weight management, 60.6% for sexual health, 57.5% for healthy eating, 53.4% for physical activity promotion, 51.3% for dental health, 46.1% for smoking cessation, 39.4% for screening for diabetes, 35.7% for screening for hypertension, 31.1% for alcohol dependence and drug misuse counseling, 30.6% for screening for dyslipidaemia, and 21.8% for vaccination and immunization. Most of the barriers in the current research were rated as having low relevance to the provision of public health services. Conclusion: Findings in the current research suggest that community pharmacists in the Asir region have varying levels of involvement in public health roles. Further research needs to be undertaken to understand the barriers to the provision of public health services and what strategies would be beneficial for enhancing the public health role of community pharmacists in Saudi Arabia.

Keywords: community pharmacist, public health, Asir region, Saudi Arabia

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Authors: Khawlah Al-Khalidi

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Prevalence of lower third molar impactions and angulations among Yemeni population The purpose of this study was to look into the prevalence of lower third molars in a sample of patients from Ibb University Affiliated Hospital, as well as to study and categorise their position by using Pell and Gregory classification, and to look into a possible correlation between their position and the indication for extraction. Materials and methods: This is a retrospective, observational study in which a sample of 200 patients from Ibb University Affiliated Hospital were studied, including patient record validation and orthopantomography performed in screening appointments in people aged 16 to 21. Results and discussion: Males make up 63% of the sample, while people aged 19 to 20 make up 41.2%. Lower third molars were found in 365 of the 365 instances examined, accounting for 91% of the sample under study. According to Pell and Gregory's categorisation, the most common position is IIB, with 37%, followed by IIA with 21%; less common classes are IIIA, IC, and IIIC, with 1%, 3%, and 3%, respectively. It was feasible to determine that 56% of the lower third molars in the sample were recommended for extraction during the screening consultation. Finally, there are differences in third molar location and angulation. There was, however, a link between the available space for third molar eruption and the need for tooth extraction.

Keywords: lower third molar, extraction, Pell and Gregory classification, lower third molar impaction

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Authors: Patience Orobosa Olajide

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Five hydrocarbon degrading bacterial strains isolated from contaminated environment were investigated with respect to polyhydroxybutyrate (PHB) biosynthesis. Screening for bioplastic production was done on assay mineral salts agar medium containing 0.2% poly (3-hydroxybutyrate) as the sole carbon source. Two of the test bacteria were positive for PHB biosynthesis and were identified based on gram staining, biochemical tests, 16S rRNA gene sequence analysis as Pseudomonas aeruginosa and Bacillus licheniformis which grew at 37 and up to 65 °C respectively, thus suggesting the later to be thermotolerant. In this study, the effects of different carbon and nitrogen sources on PHB production in these strains were investigated. Maximum PHB production was obtained in 48 hr for the two strains and amounted to yields of 72.86 and 62.22 percentages for Bacillus licheniformis and Pseudomonas aeruginosa respectively. In these strains, glycine was the most efficient carbon sources for the production of PHB compared with other carbon (glucose, lactose, sucrose, Arabinose) and nitrogen (L- glycine, L-cysteine, DL-Tryptophan, and Potassium Nitrate) sources. The screening of microbial strains for industrial PHB production should be based on several factors including the cell’s capability to mineralize an inexpensive substrate, rate of growth and the extent of polymer accumulation.

Keywords: bacteria, poly-3-hydroxybutyrate (PHB), hydrocarbon, thermotolerant

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Authors: Benjamin O. Opawale, Anthony K. Onifade, Ayodele O. Ogundare

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The phytochemical and antimicrobial activities of stem bark extracts (cold water, ethanol and acetone) of Lovoa trichiliodes and Trichilia heudelotii were investigated using standard methods. The percentage yield of the extracts ranged from 3.90 to 6.53% and 9.63 to 10.20% respectively for the plant materials. Phytochemical screening of the plant materials revealed the presence of alkaloids, saponins, tannins, phlobatanins, phenols, anthraquinones and glycosides. Terpenes, cardenolides and flavonoids were absent in the two plants. All the extracts remarkably inhibited the growth of Bacillus subtilis, Staphylococcus aureus, Escherichia coli, Enterococcus faecalis, Klebsiella pneumoniae, Salmonella typhii, Aspergillus flavus, Candida albicans and Candida glabrata. The mean diameter of the zone of inhibition exhibited by the extracts was between 8.00 and 22.33mm while the minimum inhibitory concentration (MIC) was between 2.5 and 200mg/ml. However, the cold water extracts of L. trichiliodes stem bark exhibited no inhibitory activity against the organisms. The results of this investigation confirmed the folkloric uses of these plants for the treatment of various infectious diseases.

Keywords: antimicrobial, infectious diseases, phytochemical, T. heudelotii

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Authors: Alexander Heckman, Rohan Goswami, Zachi Attia, Paul Friedman, Peter Noseworthy, Demilade Adedinsewo, Pablo Moreno-Franco, Rickey Carter, Tathagat Narula

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Background: Postoperative atrial fibrillation (POAF) is associated with adverse health consequences, higher costs, and longer hospital stays. Utilizing existing predictive models that rely on clinical variables and circulating biomarkers, multiple societies have published recommendations on the treatment and prevention of POAF. Although reasonably practical, there is room for improvement and automation to help individualize treatment strategies and reduce associated complications. Methods and Results: In this retrospective cohort study of solid organ transplant recipients, we evaluated the diagnostic utility of a previously developed AI-based ECG prediction for silent AF on the development of POAF within 30 days of transplant. A total of 2261 non-cardiac transplant patients without a preexisting diagnosis of AF were found to have a 5.8% (133/2261) incidence of POAF. While there were no apparent sex differences in POAF incidence (5.8% males vs. 6.0% females, p=.80), there were differences by race and ethnicity (p<0.001 and 0.035, respectively). The incidence in white transplanted patients was 7.2% (117/1628), whereas the incidence in black patients was 1.4% (6/430). Lung transplant recipients had the highest incidence of postoperative AF (17.4%, 37/213), followed by liver (5.6%, 56/1002) and kidney (3.6%, 32/895) recipients. The AUROC in the sample was 0.62 (95% CI: 0.58-0.67). The relatively low discrimination may result from undiagnosed AF in the sample. In particular, 1,177 patients had at least 1 AI-ECG screen for AF pre-transplant above .10, a value slightly higher than the published threshold of 0.08. The incidence of POAF in the 1104 patients without an elevated prediction pre-transplant was lower (3.7% vs. 8.0%; p<0.001). While this supported the hypothesis that potentially undiagnosed AF may have contributed to the diagnosis of POAF, the utility of the existing AI-ECG screening algorithm remained modest. When the prediction for POAF was made using the first postoperative ECG in the sample without an elevated screen pre-transplant (n=1084 on account of n=20 missing postoperative ECG), the AUROC was 0.66 (95% CI: 0.57-0.75). While this discrimination is relatively low, at a threshold of 0.08, the AI-ECG algorithm had a 98% (95% CI: 97 – 99%) negative predictive value at a sensitivity of 66% (95% CI: 49-80%). Conclusions: This study's principal finding is that the incidence of POAF is rare, and a considerable fraction of the POAF cases may be latent and undiagnosed. The high negative predictive value of AI-ECG screening suggests utility for prioritizing monitoring and evaluation on transplant patients with a positive AI-ECG screening. Further development and refinement of a post-transplant-specific algorithm may be warranted further to enhance the diagnostic yield of the ECG-based screening.

Keywords: artificial intelligence, atrial fibrillation, cardiology, transplant, medicine, ECG, machine learning

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Authors: Virendra Nath, Vipin Kumar

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Background: TypeII Diabetes mellitus is a foremost health problem worldwide, predisposing to increased mortality and morbidity. Undesirable effects of the current medications have prompted the researcher to develop more potential drug(s) against the disease. The peroxisome proliferator-activated receptors (PPARs) are members of the nuclear receptors family and take part in a vital role in the regulation of metabolic equilibrium. They can induce or repress genes associated with adipogenesis, lipid, and glucose metabolism. Aims: Investigation of PPARα/γ agonistic hits were screened by hierarchical virtual screening followed by molecular dynamics simulation and knowledge-based structure-activity relation (SAR) analysis using approved PPAR α/γ dual agonist. Methods: The PPARα/γ agonistic activity of compounds was searched by using Maestro through structure-based virtual screening and molecular dynamics (MD) simulation application. Virtual screening of nuclear-receptor ligands was done, and the binding modes with protein-ligand interactions of newer entity(s) were investigated. Further, binding energy prediction, Stability studies using molecular dynamics (MD) simulation of PPARα and γ complex was performed with the most promising hit along with the structural comparative analysis of approved PPARα/γ agonists with screened hit was done for knowledge-based SAR. Results and Discussion: The silicone chip-based approach recognized the most capable nine hits and had better predictive binding energy as compared to the reference drug compound (Tesaglitazar). In this study, the key amino acid residues of binding pockets of both targets PPARα/γ were acknowledged as essential and were found to be associated in the key interactions with the most potential dual hit (ChemDiv-3269-0443). Stability studies using molecular dynamics (MD) simulation of PPARα and γ complex was performed with the most promising hit and found root mean square deviation (RMSD) stabile around 2Å and 2.1Å, respectively. Frequency distribution data also revealed that the key residues of both proteins showed maximum contacts with a potent hit during the MD simulation of 20 nanoseconds (ns). The knowledge-based SAR studies of PPARα/γ agonists were studied using 2D structures of approved drugs like aleglitazar, tesaglitazar, etc. for successful designing and synthesis of compounds PPARγ agonistic candidates with anti-hyperlipidimic potential.

Keywords: computational, diabetes, PPAR, simulation

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Authors: Michael Russelle S. Alvarez, Noel S. Quiming, Francisco M. Heralde

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This study aims to: a) obtain ethanolic (95% EtOH) and aqueous extracts of Selaginella elmeri, Christella dentata, Elatostema sinnatum, Curculigo capitulata, Euphorbia hirta, Murraya koenigii, Alpinia speciosa, Cymbopogon citratus, Eucalyptus globulus, Jatropha curcas, Psidium guajava, Gliricidia sepium, Ixora coccinea and Capsicum frutescens and screen them for larvicidal activities against Aedes aegypti (Linn.) and Aedes albopictus (Skuse) larvae; b) to fractionate the most active extract and determine the most active fraction; c) to determine the larvicidal properties of the most active extract and fraction against by computing their percentage mortality, LC50, and LC90 after 24 and 48 hours of exposure; and d) to determine the nature of the components of the active extracts and fractions using phytochemical screening. Ethanolic (95% EtOH) and aqueous extracts of the selected plants will be screened for potential larvicidal activity against Ae. aegypti and Ae. albopictus using standard procedures and 1% malathion and a Piper nigrum based ovicide-larvicide by the Department of Science and Technology as positive controls. The results were analyzed using One-Way ANOVA with Tukey’s and Dunnett’s test. The most active extract will be subjected to partial fractionation using normal-phase column chromatography, and the fractions subsequently screened to determine the most active fraction. The most active extract and fraction were subjected to dose-response assay and probit analysis to determine the LC50 and LC90 after 24 and 48 hours of exposure. The active extracts and fractions will be screened for phytochemical content. The ethanolic extracts of C. citratus, E. hirta, I. coccinea, G. sepium, M. koenigii, E globulus, J. curcas and C. frutescens exhibited significant larvicidal activity, with C. frutescens being the most active. After fractionation, the ethyl acetate fraction was found to be the most active. Phytochemical screening of the extracts revealed the presence of alkaloids, tannins, indoles and steroids. A formulation using talcum powder–300 mg fraction per 1 g talcum powder–was made and again tested for larvicidal activity. At 2 g/L, the formulation proved effective in killing all of the test larvae after 24 hours.

Keywords: larvicidal activity screening, partial purification, dose-response assay, capsicum frutescens

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Authors: Yi Sun, George Ed Rainger, Steve P. Watson

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Background: Beyond the classical roles in haemostasis and thrombosis, platelets are important in the initiation and development of various thrombo-inflammatory diseases. In atherosclerosis and deep vein thrombosis, for example, platelets bridge monocytes with endothelium and form heterotypic aggregates with monocytes in the circulation. This can alter monocyte phenotype by inducing their activation, stimulating adhesion and migration. These interactions involve cell surface receptor-ligand pairs on both cells. This list is likely incomplete as new interactions of importance to platelet biology are continuing to be discovered as illustrated by our discovery of PEAR-1 binding to FcεR1α. Results: We have developed a highly sensitive avidity-based assay to identify novel extracellular interactions among 126 recombinantly-expressed platelet cell surface and secreted proteins involved in platelet aggregation. In this study, we will use this method to identify novel platelet-monocyte interactions. We aim to identify ligands for orphan receptors and novel partners of well-known proteins. Identified interactions will be studied in preliminary functional assays to demonstrate relevance to the inflammatory processes supporting atherogenesis. Conclusions: Platelet-monocyte interactions are essential for the development of thromboinflammatory disease. Up until relatively recently, technologies only allow us to limit our studies on each individual protein interaction at a single time. These studies propose for the first time to study the cell surface platelet-monocyte interactions in a systematic large-scale approach using a reliable screening method we have developed. If successful, this will likely to identify previously unknown ligands for important receptors that will be investigated in details and also provide a list of novel interactions for the field. This should stimulate studies on developing alternative therapeutic strategies to treat vascular inflammatory disorders such as atherosclerosis, DVT and sepsis and other clinically important inflammatory conditions.

Keywords: membrane proteins, large-scale screening, platelets, recombinant expression

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Authors: Noshaba Dilbar, Hina Ashraf

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Medicinal plants are considered as rich source of ingredients which can be used in drug development and synthesis. Moreover, these plants play a vital role in the development of human culture of using ayurvedic medicines around the whole world. Among all plants, dessert plants are being proved as effective source of ayurvedic medicines and remedy against many diseases. Considering the fact, two plant species Limium indicum and Euphorbia granulata were taken from Cholistan dessert of Bahawalpur, Pakistan. Firstly, phytochemical screening was done by making dry and fresh plant extracts in five different solvents i.e Petroleum ether, benzene, chloroform, ethanol and methanol. Standard confirmation tests for all compounds were applied for analysis. Results revealed the presence of high range of bioactive compounds such as alakaloids, terpenoids, glycosides, steroids, flavonoids, saponins, phytosterols, oxalic acid, anthocyanin and quinone in both plants. Best results were obtained by methanolic, chloroform and petroleum ether extracts and methanolic, ethanolic and benzene extracts of Limium indicum and Euphorbia granulate respectively. Considering the results, methanolic extracts of both plants were further analysed for antibacterial activity. Plants were analysed against four pathogens including Escherchia coli, Proteus vulgaris, Klebsiella pneumonia and Pseudomonas aruginosa using disc diffusion method. Limium indicum showed highly significant activity against all pathogens while Euphorbia granulata showed significant activity against Klebsiella pneumonia and Proteus vulgaris but lesser against Escherchia coli and Pseudomonas aruginosa. MIC of extracts against each positive bacterium was calculated and recorded. Present plants can be considered for making useful drugs but further studies are needed to isolate active agents from plant extracts for drug development.

Keywords: antibacterial activity, Euphorbia granulata, Limium indicum, medicinal plants, phytochemical screening

Procedia PDF Downloads 89

Authors: Pear-Rarin Leelakunakorn, Patompong Satapornpong

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Introduction: Dapsone is an anti-inflammatory and antibiotic drug that was widely used for the treatment of leprosy, acne fulminans, and dermatitis herpetiformis (DH). However, dapsone is the main cause that triggers severe cutaneous adverse reactions (SCARs), with a possibility of 0.4 to 3.6% of patients after initiating treatment. In fact, the mortality rate of dapsone-induced SCARs is approximately 9.9%. In previous studies, HLA-B*13:01 was strongly associated with dapsone-induced SCARs in Han Chinese, Thais, and Koreans. Nevertheless, the distribution of HLA-B*13:01 marker in each population might differ. Moreover, there were found that the association between HLA-C*03:04 and dapsone hypersensitivity syndrome in Han Chinese leprosy patients by OR = 9.00 and p-value = 2.23×10⁻¹⁹. Objective: The aim of this study was to investigate the distribution of HLA-C* 03:04 in Thailand's healthy population. Method: A total of 350 participants were HLA-C genotyping used sequence-specific oligonucleotides (PCR-SSOs). This study was approved by the Ethics Committee of Rangsit University Result : The most frequency of HLA -C alleles in Thais, consist of HLA -C* 01:02 (17.00 %), -C*08:01 (11.00%) , -C*07:02 (10.70%) , -C* 03:04 ( 9.10%) , -C* 03:02 (8.00%) , -C* 07:01 (6.30%), -C* 07:04 (4.60%), -C* 04:01 (4.40%) ,-C* 12:02 ( 4.30% ) ,and -C* 04:03(3.90%). Interestingly, HLA -C* 03:04 allele was similar to the distribution among Thais and other populations such as Eastern Europe (6.09%), Vietnam (7.42% ), East Croatia (2.25%), and Han Chinese (11.70%). Conclusion: Consequently, HLA-C*03:04 might serve as a pharmacogenetic marker for screening prior to initiation therapy with dapsone for prevention of dapsone-induced SCARs in Thai population.

Keywords: HLA-C*03:04, SCARs, thai population, allele frequency

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Authors: Tarek Duzan, Walid Eddib

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The marine shallow carbonate reservoir (G- Eocene) is one of the biggest mature water drive reservoir of Waha Oil Company. The cumulative oil produced up to date is about to eighty percent of the booked original oil in place at ninety five percent of Water cut. However, the company believes that there is a good amount of remaining oil left need to be recovered. Many laboratory studies have been conducted to see the possibility drain the commercial oil left behind using two types of gases, namely, carbone dioxide and enriched hydrocarbon gas injection. The conclusions of those cases were inconclusive Technically and Economically. Therefore, the company has decided to verify another Tertiary Recovery (EOR) technique that may be applied to the interested reservoir. A global screening criteria and quick Laboratory chemical tests have been conducted by using many types of chemical injection into real rock samples. The outcomes were unique economically and provide a significant increase in the commercial oil left. Finally, the company has started conducting a sector pilot plan before proceeding with a full plan. There are many wellbores available to use in a potential field Enhanced Oil Recovery.

Keywords: chemical lab. test, ASP, rock types, oil samples, and global screening criteria

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Authors: Weic-Ting Chen, Jo-Ming Tseng

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Ammonium nitrate (AN) has caused many accidents in the world, which have caused a large number of people’s life and serious economic losses. In this study, the safety of the AN production process was discussed deeply, and the influence of incompatible substances was estimated according to the change of their heat value by mixing them with incompatible substances by thermal analysis techniques, and their safety parameters were calculated according to their kinetic parameters. In this study, differential scanning calorimeters (DSC) were applied for the temperature rise test and adiabatic thermal analysis in combination with the Advanced Reactive System Screening Tool (ARSST). The research results could contribute to the safety of the ammonium nitrate production process. Manufacturers can better understand the possibility of chemical heat release and the operating conditions that will cause a chemical reaction to be out of control when storing or adding new substances, so safety parameters were researched for these complex reactions. The results of this study will benefit the process of AN and the relevant staff, which also have safety protection in the working environment.

Keywords: ammonium nitrate, incompatible substances, differential scanning calorimeters, advanced reactive system screening tool, safety parameters

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Authors: Kun Li, Yuzheng Liu, Xiuqi Fan

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High-security standard and high efficiency of screening seem to be contradictory to each other in the airport security check process. Improving the efficiency as far as possible while maintaining the same security standard is significantly meaningful. This paper utilizes the knowledge of Operation Research and Stochastic Process to establish mathematical models to explore this problem. We analyze the current process of airport security check and use the M/G/1 and M/G/k models in queuing theory to describe the process. Then we find the least efficient part is the pre-check lane, the bottleneck of the queuing system. To improve passenger throughput and reduce the variance of passengers’ waiting time, we adjust our models and use Monte Carlo method, then put forward three modifications: adjust the ratio of Pre-Check lane to regular lane flexibly, determine the optimal number of security check screening lines based on cost analysis and adjust the distribution of arrival and service time based on Monte Carlo simulation results. We also analyze the impact of cultural differences as the sensitivity analysis. Finally, we give the recommendations for the current process of airport security check process.

Keywords: queue theory, security check, stochatic process, Monte Carlo simulation

Procedia PDF Downloads 157

Authors: Jaomai Tungsiripat, Patompong Satapornpong

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Allopurinol have been used to treat diseases that relating with the reduction of uric acid and be a treatment preventing the severity of, including gout, chronic kidney disease, chronic heart failure, and diabetes mellitus (type 2). However, allopurinol metabolites can cause a severe cutaneous adverse reaction (SCARs) consist of Drug Rash with Eosinophilia and Systemic Symptoms (DRESS) and Stevens-Johnson Syndrome(SJS)/Toxic Epidermal Necrolysis (TEN). Previous studies, we found only HLA-B*58:01 allele has a strongly association with allopurinol-induced SCARs in many populations: Han Chinese [P value = 4.7 x 10−24], European [P value <10−6], and Thai [P value <0.001].However, there was no update the frequency of HLA-B alleles and pharmacogenetics markers distribution in healthy Thais and support for screening before the initiation of treatment. The aim of this study was to investigate the prevalence of HLA-B*58:01 allele associated with allopurinol-induced SCARs in healthy Thai population. A retrospective study of 260 individual healthy subjects who living in Thailand. HLA-B were genotyped using sequence-specific oligonucleotides (PCR-SSOs).In this study, we identified the prevalence of HLA-B alleles consist ofHLA-B*46:01 (12.69%), HLA-B*15:02 (8.85%), HLA-B*13:01 (6.35%), HLA-B*40:01 (6.35%), HLA-B*38:02 (5.00%), HLA-B*51:01 (5.00%), HLA-B*58:01 (4.81%), HLA-B*44:03 (4.62%), HLA-B*18:01 (3.85%) and HLA-B*15:25 (3.08%). Therefore, the distribution of HLA-B*58:01 will support the clinical implementation and screening usage of allopurinol in Thai population.

Keywords: allopurinol, HLA-B*58: 01, Thai population, SCARs

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Authors: Yekta Ülgen, Fırat Matur

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Cole-Cole parameters of 40 post-menopausal women are compared with their DEXA bone mineral density measurements. Impedance characteristics of four extremities are compared; left and right extremities are statistically same, but lower extremities are statistically different than upper ones due to their different fat content. The correlation of Cole-Cole impedance parameters to bone mineral density (BMD) is observed to be higher for a dominant arm. With the post menopausal population, ANOVA tests of the dominant arm characteristic frequency, as a predictor for DEXA classified osteopenic and osteoporotic population around the lumbar spine, is statistically very significant. When used for total lumbar spine osteoporosis diagnosis, the area under the Receiver Operating Curve of the characteristic frequency is 0.875, suggesting that the Cole-Cole plot characteristic frequency could be a useful diagnostic parameter when integrated into standard screening methods for osteoporosis. Moreover, the characteristic frequency can be directly measured by monitoring frequency driven the angular behavior of the dominant arm without performing any complex calculation.

Keywords: bioimpedance spectroscopy, bone mineral density, osteoporosis, characteristic frequency, receiver operating curve

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Authors: Cassandra Springate, Alexandra Furber, Jack E. Hines

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Objectives: To create an evidence map of the cost-utility studies available with non-small cell lung cancer patients, and identify the geographical settings and interventions used. Methods: Using the Disease, Study Type, and Model Type filters in heoro.com we identified all cost-utility studies published between 1960 and 2017 with patients with non-small cell lung cancer. These papers were then indexed according to pre-specified categories. Results: Heoro.com identified 89 independent publications, published between 1995 and 2017. Of the 89 papers, 74 were published since 2010, 28 were from the USA, and 35 were from Europe, 16 of which were from the UK. Other publications were from China and Japan (13), Canada (9), Australia and New Zealand (4), and other countries (8). Fifty-nine studies included a chemotherapy intervention, of which 23 included erlotinib or gefitinib, 21 included pemetrexed or docetaxel, others included nivolumab (3), pembrolizumab (2), crizotinib (2), denosumab (2), necitumumab (1), and bevacizumab (1). Also, 19 studies modeled screening, staging, or surveillance strategies. Conclusions: The cost-utility studies found for NSCLC most commonly looked at the effectiveness of different chemotherapy treatments, with some also evaluating the addition of screening strategies. Most were also conducted with patient data from the USA and Europe.

Keywords: cancer, cost-utility, economic model, non-small cell lung cancer

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Authors: J. Bernasovská, R. Lohajová Behulová, E. Petrejčiková, I. Boroňová, I. Bernasovský

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Y chromosome microdeletions are the most common genetic cause of male infertility and screening for these microdeletions in azoospermic or severely oligospermic men is now standard practice. Analysis of the Y chromosome in men with azoospermia or severe oligozoospermia has resulted in the identification of three regions in the euchromatic part of the long arm of the human Y chromosome (Yq11) that are frequently deleted in men with otherwise unexplained spermatogenic failure. PCR analysis of microdeletions in the AZFa, AZFb and AZFc regions of the human Y chromosome is an important screening tool. The aim of this study was to analyse the type of microdeletions in men with fertility disorders in Slovakia. We evaluated 227 patients with azoospermia and with normal karyotype. All patient samples were analyzed cytogenetically. For PCR amplification of sequence-tagged sites (STS) of the AZFa, AZFb and AZFc regions of the Y chromosome was used Devyser AZF set. Fluorescently labeled primers for all markers in one multiplex PCR reaction were used and for automated visualization and identification of the STS markers we used genetic analyzer ABi 3500xl (Life Technologies). We reported 13 cases of deletions in the AZF region 5,73%. Particular types of deletions were recorded in each region AZFa,b,c .The presence of microdeletions in the AZFc region was the most frequent. The study confirmed that percentage of microdeletions in the AZF region is low in Slovak azoospermic patients, but important from a prognostic view.

Keywords: AZF, male infertility, microdeletions, Y chromosome

Procedia PDF Downloads 344

Authors: Shyamani Hettiarachchi, Thilini Lokubalasuriya, Shakeela Saleem, Dinusha Nonis, Isuru Dharmaratne, Lakshika Udugama

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Introduction: Late identification of language difficulties in children could result in long-term negative consequences for communication, literacy and self-esteem. This highlights the need for early identification and intervention for speech, language and communication difficulties. Speech and language therapy is a relatively new profession in Sri Lanka and at present, there are no formal standardized screening tools to assess language skills in Sinhala-speaking children. The development and validation of a short, accurate screening tool to enable the identification of children with syntactic difficulties in Sinhala is a current need. Aims: 1) To develop test items for a Sinhala Syntactic Structures (S3 Short Form) test on children aged between 3;0 to 5;0 years 2) To validate the test of Sinhala Syntactic Structures (S3 Short Form) on children aged between 3; 0 to 5; 0 years Methods: The Sinhala Syntactic Structures (S3 Short Form) was devised based on the Renfrew Action Picture Test. As Sinhala contains post-positions in contrast to English, the principles of the Renfrew Action Picture Test were followed to gain an information score and a grammar score but the test devised reflected the linguistic-specificity and complexity of Sinhala and the pictures were in keeping with the culture of the country. This included the dative case marker ‘to give something to her’ (/ejɑ:ʈə/ meaning ‘to her’), the instrumental case marker ‘to get something from’ (/ejɑ:gən/ meaning ‘from him’ or /gɑhən/ meaning ‘from the tree’), possessive noun (/ɑmmɑge:/ meaning ‘mother’s’ or /gɑhe:/ meaning ‘of the tree’ or /male:/ meaning ‘of the flower’) and plural markers (/bɑllɑ:/ bɑllo:/ meaning ‘dog/dogs’, /mɑlə/mɑl/ meaning ‘flower/flowers’, /gɑsə/gɑs/ meaning ‘tree/trees’ and /wɑlɑ:kulə/wɑlɑ:kulu/ meaning ‘cloud/clouds’). The picture targets included socio-culturally appropriate scenes of the Sri Lankan New Year celebration, elephant procession and the Buddhist ‘Wesak’ ceremony. The test was piloted with a group of 60 participants and necessary changes made. In phase 1, the test was administered to 100 Sinhala-speaking children aged between 3; 0 and 5; 0 years in one district. In this presentation on phase 2, the test was administered to another 100 Sinhala-speaking children aged between 3; 0 to 5; 0 in three districts. In phase 2, the selection of the test items was assessed via measures of content validity, test-retest reliability and inter-rater reliability. The age of acquisition of each syntactic structure was determined using content and grammar scores which were statistically analysed using t-tests and one-way ANOVAs. Results: High percentage agreement was found on test-retest reliability on content validity and Pearson correlation measures and on inter-rater reliability. As predicted, there was a statistically significant influence of age on the production of syntactic structures at p<0.05. Conclusions: As the target test items included generated the information and the syntactic structures expected, the test could be used as a quick syntactic screening tool with preschool children.

Keywords: Sinhala, screening, syntax, language

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Authors: Rasha Saad, Jean Frederic Weber, Fatimah Bebe, Sadia Sultan

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The goal of study was to screen the effects of candesartan and four endophytic fungi for their potential in microbial biotransformation. In this experiment, four types of unidentified fungi with the codes of TH2L1, TH2R10, TH1P35 and TH1S46 were used in screening process by MECFUS (Microtiter plate, Elicitors, Combination, Freeze-drying, UHPLC, Statistical analysis) protocol. The experiment was carried out by using 96-well microtiter plate (MTP) with different media and elicitors. Various media with two concentrations of Potato Dextrose Broth (PDB) and elicitors used were to induce the production of secondary metabolites from the fungi as well as the biotransformation of the drug compound. After incubation, cultures were extracted by freeze drying method and finally analyzed by ultra-High performance Liquid Chromatography (uHPLC). The extracts analyzed by uHPLC followed by LC/Ms, demonstrated the presence of biotransformation products from the drug compound and elicitation of the secondary metabolism from the fungi by the occurrence of the additional peaks. From the four fungi, TH1S46 showed highly potential produced secondary metabolites as well as the biotransformation of candesartan. For other fungi, they responded when candesartan was introduced. Moreover, the additional peaks produced in uHPLC need to be further investigation by using LC-MS or NMR.

Keywords: biotransformation, candesartan, endophytes, secondary metabolites

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Authors: Scott Ashby, Emily Granger, Mark Connellan

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Objectives: 1) To identify if emergency coronary angiography improves outcomes in studies examining OHCA from assumed cardiac aetiology? 2) If so, is it indicated in all patients resuscitated following OHCA, and if not, who is it indicated for? 3) How effective are investigations for screening for the appropriate patients? Background: Out-of-hospital cardiac arrest is one of the leading mechanisms of death, and the most common causative pathology is coronary artery disease. In-hospital treatment following resuscitation greatly affects outcomes, yet there is debate over the most effective protocol. Methods: A literature search was conducted over multiple databases to identify all relevant articles published from 2005. An inclusion criterion was applied to all publications retrieved, which were then sorted by type. Results: A total of 3 existing reviews and 29 clinical studies were analysed in this review. There were conflicting conclusions, however increased use of angiography has shown to improve outcomes in the majority of studies, which cover a variety of settings and cohorts. Recommendations: Currently, emergency coronary angiography appears to improve outcomes in all/most cases of OHCA of assumed cardiac aetiology, regardless of ECG findings. Until a better tool for screening is available to reduce unnecessary procedures, the benefits appear to outweigh the costs/risks.

Keywords: out of hospital cardiac arrest, coronary angiography, resuscitation, emergency medicine

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Authors: Soma Banerjee, Aamen Talukdar, Argha Mandal, Dipankar Chaudhuri

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Japanese Encephalitis is a major infectious disease with nearly half the world’s population living in areas where it is prevalent. Currently, treatment for it involves only supportive care and symptom management through vaccination. Due to the lack of antiviral drugs against Japanese Encephalitis Virus (JEV), the quest for such agents remains a priority. For these reasons, simulation studies of drug targets against JEV are important. Towards this purpose, docking experiments of the kinase inhibitors were done against the chosen target NS3 helicase as it is a nucleoside binding protein. Previous efforts regarding computational drug design against JEV revealed some lead molecules by virtual screening using public domain software. To be more specific and accurate regarding finding leads, in this study a proprietary software Schrödinger-GLIDE has been used. Druggability of the pockets in the NS3 helicase crystal structure was first calculated by SITEMAP. Then the sites were screened according to compatibility with ATP. The site which is most compatible with ATP was selected as target. Virtual screening was performed by acquiring ligands from databases: KinaseSARfari, KinaseKnowledgebase and Published inhibitor Set using GLIDE. The 25 ligands with best docking scores from each database were re-docked in XP mode. Protein structure alignment of NS3 was performed using VAST against MMDB, and similar human proteins were docked to all the best scoring ligands. The low scoring ligands were chosen for further studies and the high scoring ligands were screened. Seventy-three ligands were listed as the best scoring ones after performing HTVS. Protein structure alignment of NS3 revealed 3 human proteins with RMSD values lesser than 2Å. Docking results with these three proteins revealed the inhibitors that can interfere and inhibit human proteins. Those inhibitors were screened. Among the ones left, those with docking scores worse than a threshold value were also removed to get the final hits. Analysis of the docked complexes through 2D interaction diagrams revealed the amino acid residues that are essential for ligand binding within the active site. Interaction analysis will help to find a strongly interacting scaffold among the hits. This experiment yielded 21 hits with the best docking scores which could be investigated further for their drug like properties. Aside from getting suitable leads, specific NS3 helicase-inhibitor interactions were identified. Selection of Target modification strategies complementing docking methodologies which can result in choosing better lead compounds are in progress. Those enhanced leads can lead to better in vitro testing.

Keywords: antivirals, docking, glide, high-throughput virtual screening, Japanese encephalitis, ns3 helicase

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