Search results for: musculoskeletal graft versus host disease
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 5748

Search results for: musculoskeletal graft versus host disease

5148 A Paradigm Shift in the Cost of Illness of Type 2 Diabetes Mellitus over a Decade in South India: A Prevalence Based Study

Authors: Usha S. Adiga, Sachidanada Adiga

Abstract:

Introduction: Diabetes Mellitus (DM) is one of the most common non-communicable diseases which imposes a large economic burden on the global health-care system. Cost of illness studies in India have assessed the health care cost of DM, but have certain limitations due to lack of standardization of the methods used, improper documentation of data, lack of follow up, etc. The objective of the study was to estimate the cost of illness of uncomplicated versus complicated type 2 diabetes mellitus in Coastal Karnataka, India. The study also aimed to find out the trend of cost of illness of the disease over a decade. Methodology: A prevalence based bottom-up approach study was carried out in two tertiary care hospitals located in Coastal Karnataka after ethical approval. Direct Medical costs like annual laboratory costs, pharmacy cost, consultation charges, hospital bed charges, surgical /intervention costs of 238 diabetics and 340 diabetic patients respectively from two hospitals were obtained from the medical record sections. Patients were divided into six groups, uncomplicated diabetes, diabetic retinopathy(DR), nephropathy(DN), neuropathy(DNeu), diabetic foot(DF), and ischemic heart disease (IHD). Different costs incurred in 2008 and 2017 in these groups were compared, to study the trend of cost of illness. Kruskal Wallis test followed by Dunn’s test were used to compare median costs between the groups and Spearman's correlation test was used for correlation studies. Results: Uncomplicated patients had significantly lower costs (p <0.0001) compared to other groups. Patients with IHD had highest Medical expenses (p < 0.0001), followed by DN and DF (p < 0.0001 ). Annual medical costs incurred were 1.8, 2.76, 2.77, 1.76, and 4.34 times higher in retinopathy, nephropathy, diabetic foot, neuropathy and IHD patients as compared to the cost incurred in managing uncomplicated diabetics. Other costs also showed a similar pattern of rising. A positive correlation was observed between the costs incurred and duration of diabetes, a negative correlation between the glycemic status and cost incurred. The cost incurred in the management of DM in 2017 was found to be elevated 1.4 - 2.7 times when compared to that in 2008. Conclusion: It is evident from the study that the economic burden due to diabetes mellitus is substantial. It poses a significant financial burden on the healthcare system, individual and society as a whole. There is a need for the strategies to achieve optimal glycemic control and operationalize regular and early screening methods for complications so as to reduce the burden of the disease.

Keywords: COI, diabetes mellitus, a bottom up approach, economics

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5147 The Connection between Social Support, Caregiver Burden, and Life Satisfaction of the Parents Whose Children Have Congenital Heart Disease

Authors: A. Uludağ, F. G. Tufekci, N. Ceviz

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Aim: The research has been carried out in order to evaluate caregiver burden, life satisfaction and received social support level of the parents whose children have congenital heart disease; to examine the relationship between the social supports received by them and caregiver burden and life satisfaction. Material and Method: The research which is descriptive and which is searching a relationship has been carried out between the dates June 7, 2012- June 30, 2014, in Erzurum Ataturk University Research and Application Hospital, Department of Pediatrics and Children Cardiology Polyclinic. In the research, it was collaborated with the parents (N = 157) who accepted to participate in, of children who were between the ages of 3 months- 12 years. While gathering the data, a questionnaire, Zarit Caregiver Burden, Life Satisfaction and Social Support Scales have been used. The statistics of the data acquired has been produced by using percentage distribution, mean, and variance and correlation analysis. Ethical principles are followed in the research. Results: In the research, caregiver burden, life satisfaction and social support level received from family (p < 0.05), have been determined higher in the parents whose children have serious congenital heart disease than that of parents whose children have slight disease and social support received from friends has been found lower. It has been determined that there is a strong relation (p < 0.001) through negative direction between both social support levels and caregiver burden of parents; and that there is a strong relation (p < 0.001) through positive direction between both support levels and life satisfaction. Conclusion: That Social Support is in a strong relation with Caregiver Burden through a negative direction and a strong relation with Life Satisfaction through positive direction in parents of all the children who have congenital heart disease requires social support systems to be reinforced. Parents can be led or guided so as to prompt social support systems more.

Keywords: congenital heart disease, child, parents, caregiver burden, life satisfaction, social support

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5146 Mouse Knockouts for Elucidating the Role of Cysteine-Rich Angiogenic Inducer 61 in Tendon Development and Maintenance

Authors: Josephine Hai, Jie Jiang, Karen M. Lyons

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Of the musculoskeletal tissues, tendon is least understood in terms of biological development. The current study examines Cysteine-rich angiogenic inducer 61, or CCN1, a member of the CCN family of secreted matricellular proteins that regulate cell behavior via intercellular signaling. Though CCN1 is notable in limiting fibrosis by inducing senescence in fibroblasts, little is known about its role in normal fibrous tissue, where it may be essential to the development of ECM-rich structures like tendons. We found that CCN1 knockout mice (using limb-specific Prx1-Cre) exhibited clubfoot and waddling gaits, a unique phenotype not described in any other mutant to date. Histological analysis showed that the Achilles and patellar tendons, where we previously found high CCN1 expression in adult reporter mice, were thicker and denser in the Prx1-Cre knockouts than in their wildtype littermates. We then hypothesized that CCN1 is required directly in tendon progenitor cells for normal tendon development and generated tendon-specific CCN1 knockout mice using Scx-Cre. We observed similar Achilles/patellar tendon morphology among the Scx-Cre and Prx1-Cre mutants, indicating that the phenotype is a direct result of CCN1’s loss in tendon. To further study phenotype onset and progression, we will histologically characterize these tendons across different developmental time-points. We will also perform RNA-seq and qPCR to analyze tenocyte gene expression and expect fibrotic marker upregulation in the Scx-Cre mutants if CCN1 is required to maintain a normal tendon phenotype. Thus, our study aims to elucidate the molecular mechanisms underlying tendon formation and maintenance. Understanding tendons at the most basic level invites novel approaches to tendon repair.

Keywords: development, matricellular, musculoskeletal, tendon

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5145 Electrical and Magnetic Properties of Neodymium and Erbium Doped Bismuth Ferrite Multifunctional Materials for Spintronic Devices

Authors: Ravinder Dachepalli, Naveena Gadwala, K. Vani

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Nd and Er substituted bismuth nano crystalline multifunctional materials were prepared by citrate gel autocombution technique. The structural characterization was carried out by XRD and SEM. Electrical properties such are electrical conductivity and dielectric properties have been measured. Plots of electrical conductivity versus temperature increases with increasing temperature and shown a transition near Curie temperature. Dielectric properties such are dielectric constant and dielectric loss tangent have been measured from 20Hz to 2 MHz at room temperature. Plots of dielectric constant versus frequency show a normal dielectric behaviour of multifunctional materials. Temperature dependence of magnetic properties of Bi-Nd and Bi-Er multi-functional materials were carried out by using Vibrating sample magnetometer (VSM). The magnetization as a function of an applied field ±100 Oe was carried out at 3K and 360 K. Zero field Cooled (ZFC) and Field Cooled (FC) magnetization measurements under an applied field of 100Oe a in the temperature range of 5-375K. The observed results can be explained for spintronic devices.

Keywords: Bi-Nd and Bi-Er Multifunctional Materia, Citrate Gel Auto combustion Technique, FC-ZFC magnetization, Dielectric constant

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5144 Structural and Optical Properties of Ce3+ Doped YPO4: Nanophosphors Synthesis by Sol Gel Method

Authors: B. Kahouadji, L. Guerbous, L. Lamiri, A. Mendoud

Abstract:

Recently, nanomaterials are developed in the form of nano-films, nano-crystals and nano-pores. Lanthanide phosphates as a material find extensive application as laser, ceramic, sensor, phosphor, and also in optoelectronics, medical and biological labels, solar cells and light sources. Among the different kinds of rare-earth orthophosphates, yttrium orthophosphate has been shown to be an efficient host lattice for rare earth activator ions, which have become a research focus because of their important role in the field of light display systems, lasers, and optoelectronic devices. It is in this context that the 4fn- « 4fn-1 5d transitions of rare earth in insulating materials, lying in the UV and VUV, are the aim of large number of studies .Though there has been a few reports on Eu3+, Nd3+, Pr3+,Er3+, Ce3+, Tm3+ doped YPO4. The 4fn- « 4fn-1 5d transitions of the rare earth dependent to the host-matrix, several matrices ions were used to study these transitions, in this work we are suggesting to study on a very specific class of inorganic material that are orthophosphate doped with rare earth ions. This study focused on the effect of Ce3+ concentration on the structural and optical properties of Ce3+ doped YPO4 yttrium orthophosphate with powder form prepared by the Sol Gel method.

Keywords: YPO4, Ce3+, 4fn- <->4fn-1 5d transitions, scintillator

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5143 Children Beliefs about Illness, Treatments and Vaccines after the Experience of Covid 19 Pandemic

Authors: Margarida Maria Cabugueira Csutódio dos Santos, Joana Filipa Pintéus Pereira

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The way children understand the concept of health and illness influences their reaction in contexts where these concepts are present (e.g.,illness; vaccination). The recognition of the importance of children's beliefs/representations about health and disease has led to the development of models that seek to explain the development process of these concepts. In the construction of their representations, children are influenced not only by their cognitive competence but also by their life experiences. In the last 3 years, children have experienced a pandemic health crisis that has exposed them to anomalous and stressful situations. Objective: the aim of this study was (1) to identify children’s representations about disease (including symptoms, causes, control/treatment) and prevention (including health procedures and vaccines) and (2) whether COVID19 is mentioned and influences their representations. Methodology: a qualitative study in which 67 children with 7 to 10 years old (mean 8,8) participated. A semi-structured interview was used following the Bibace and Walsh model, focusing on the representation of the disease and its prevention. Results show a marked influence of the lived experience with regard to causes of the disease, disease control and treatment, and adherence to vaccination. Age-dependent differences were found with older children being able to talk about illness and contamination process and younger displaying more basic, concrete and rigid representations. Conclusions: The results of this study bring clues to the adequacy of communication with the child in the context of health and illness and discriminately in a future health pandemic crisis.

Keywords: childen, health beliefs, pediatrics, covid19, vaccines

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5142 Whole Body Vibration and Low Back Disorder among Saskatchewan Farmers: A Prospective Cohort Study

Authors: Samuel Kwaku Essien, Catherine Trask, Niels Koehncke, Brenna Bath

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Background: Low back disorder (LBD) is the most common musculoskeletal problem among farmers, with higher prevalence than other occupations. Operators of tractors and other farm machinery such as combines or all-terrain vehicles (ATV) can have considerable cumulative exposure to whole body vibration (WBV). Although there appears to be an association between LBD and WBV, lack of prospective studies makes the relationship between LBD and WBV unclear. Purpose: This study investigates the association between WBV and LBD among Saskatchewan farmers using a prospective cohort study Methods: The Saskatchewan Farm Injury Cohort Study Phase I (2007) and II (2013) data were used. Baseline data were collected via postal questionnaire on accumulated yearly tractor, combine, and ATV use as well as several covariates to support a biopsychosocial model of LBD. Follow-up data on musculoskeletal symptoms were collected for the 6-year with sample size of 1149. Questions on ‘low back trouble’ (ache, pain, discomfort) experienced in the last 12 months answered by farmer participants as ‘yes’ or ‘no’. A GEE-modified Poisson approach was performed using SPSS 22 and SAS 9.4. Results: Twelve-month Prevalence of LBD was 59.8%. In multivariate analysis of the 6-year follow-up, LBD was associated with ATV operation and tractor operation, with a dose-response relationship for annual accumulated tractor operation. Although combine operation ≥ 61 hrs/year was related to LBD in bivariate analysis, this difference did not persist after adjustment for confounder. Age was found to be a confounder in relationship between WBV and LBD and no interactions were found. Conclusion: Longer annual tractor operation and older age are important predictors of LBD symptoms in farmers. Future research involving direct measurement can help identify appropriate prevention strategies.

Keywords: agriculture, low back disorder, low back pain, occupational health

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5141 A Real-World Evidence Analysis of Associations between Costs, Quality of Life and Disease-Severity Indicators of Alzheimer’s Disease in Thailand

Authors: Khachen Kongpakwattana, Charungthai Dejthevaporn, Orapitchaya Krairit, Piyameth Dilokthornsakul, Devi Mohan, Nathorn Chaiyakunapruk

Abstract:

Background: Although an increase in the burden of Alzheimer’s disease (AD) is evident worldwide, knowledge of costs and health-related quality of life (HR-QoL) associated with AD in Low- and Middle-Income Countries (LMICs) is still lacking. We, therefore, aimed to collect real-world cost and HR-QoL data, and investigate their associations with multiple disease-severity indicators among AD patients in Thailand. Methods: We recruited AD patients aged ≥ 60 years accompanied by their caregivers at a university-affiliated tertiary hospital. A one-time structured interview was conducted to collect disease-severity indicators, HR-QoL and caregiving information using standardized tools. The hospital’s database was used to retrieve healthcare resource utilization occurred over 6 months preceding the interview date. Costs were annualized and stratified based on cognitive status. Generalized linear models were employed to evaluate determinants of costs and HR-QoL. Results: Among 148 community-dwelling patients, average annual total societal costs of AD care were 8,014 US$ [95% Confidence Interval (95% CI): 7,295 US$ - 8,844 US$] per patient. Total costs of patients with severe stage (9,860 US$; 95% CI: 8,785 US$ - 11,328 US$) were almost twice as high as those of mild stage (5,524 US$; 95% CI: 4,649 US$ - 6,593 US$). The major cost driver was direct medical costs, particularly those incurred by AD prescriptions. Functional status was the strongest determinant for both total costs and patient’s HR-QoL (p-value < 0.001). Conclusions: Our real-world findings suggest the distinct major cost driver which results from expensive AD treatment, emphasizing the demand for country-specific cost evidence. Increases in cognitive and functional status are significantly associated with decreases in total costs of AD care and improvement on patient’s HR-QoL.

Keywords: Alzheimer's disease, associations, costs, disease-severity indicators, health-related quality of life

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5140 Single Ion Conductors for Lithium-Ion Battery Application

Authors: Seyda Tugba Gunday Anil, Ayhan Bozkurt

Abstract:

Next generation lithium batteries are taking more attention and single-ion polymer electrolytes are expected to play a significant role in the development of these kinds of energy storage systems. In the present work we used a different strategy to design of novel solid single-ion conducting inorganic polymer electrolytes based on lithium polyvinyl alcohol oxalate borate (Li(PVAOB), lithium polyacrylic acid oxalate borate (LiPAAOB) and poly (ethylene glycol) methacrylate (PEGMA). Free radical polymerization was used to convert PEGMA into PPEGMA and LiPAAOB is prepared from poly (acrylic acid), oxalic acid and boric acid. Blend polymer electrolytes were produced by mixing of LiPAAOB or Li (PVAOB with PPEGMA at different stoichiometric ratios to enhance the single ion conductivity of the systems. To exploit the flexible chemistry and increase the segmental mobility of the blend electrolyte, the composition was changed up to 80% with respect to the guest polymer, PPEGMA. FT-IR and differential scanning calorimeter techniques confirmed the interaction between the host and guest polymers. TGA verified that the thermal stability of the blends increased up to approximately 200 C. Scanning electron microscopy images confirm the homogeneity of the blend electrolytes. CV studies showed that electrochemical stability electrochemical stability window is approximately 5 V versus Li/Li⁺. The effect of PPEGMA on to the Lithium-ion conductivity was investigated using dielectric impedance analyzer. The maximum single ion conductivity was measured as 1.3 × 10⁻⁴ S/cm at 100 C for the sample LiPAAOB-80PPEGMA. Clearly, the results confirmed the positive effect to the increment in ionic conductivity of the blend electrolytes with the addition of PPEGMA.

Keywords: single-ion conductor, inorganic polymer, blends, polymer electrolyte

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5139 An Automated System for the Detection of Citrus Greening Disease Based on Visual Descriptors

Authors: Sidra Naeem, Ayesha Naeem, Sahar Rahim, Nadia Nawaz Qadri

Abstract:

Citrus greening is a bacterial disease that causes considerable damage to citrus fruits worldwide. Efficient method for this disease detection must be carried out to minimize the production loss. This paper presents a pattern recognition system that comprises three stages for the detection of citrus greening from Orange leaves: segmentation, feature extraction and classification. Image segmentation is accomplished by adaptive thresholding. The feature extraction stage comprises of three visual descriptors i.e. shape, color and texture. From shape feature we have used asymmetry index, from color feature we have used histogram of Cb component from YCbCr domain and from texture feature we have used local binary pattern. Classification was done using support vector machines and k nearest neighbors. The best performances of the system is Accuracy = 88.02% and AUROC = 90.1% was achieved by automatic segmented images. Our experiments validate that: (1). Segmentation is an imperative preprocessing step for computer assisted diagnosis of citrus greening, and (2). The combination of shape, color and texture features form a complementary set towards the identification of citrus greening disease.

Keywords: citrus greening, pattern recognition, feature extraction, classification

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5138 Dietary Flaxseed Decreases Central Blood Pressure and the Concentrations of Plasma Oxylipins Associated with Hypertension in Patients with Peripheral Arterial Disease

Authors: Stephanie PB Caligiuri, Harold M Aukema, Delfin Rodriguez-Leyva, Amir Ravandi, Randy Guzman, Grant N. Pierce

Abstract:

Background: Hypertension leads to cardiac and cerebral events and therefore is the leading risk factor attributed to death in the world. Oxylipins may be mediators in these events as they can regulate vascular tone and inflammation. Oxylipins are derived from fatty acids. Dietary flaxseed is rich in the n3 fatty acid, alpha-linolenic acid, and, therefore, may have the ability to change the substrate profile of oxylipins. As a result, this could alter blood pressure. Methods: A randomized, double-blinded, controlled clinical trial, the Flax-PAD trial, was used to assess the impact of dietary flaxseed on blood pressure (BP), and to also assess the relationship of plasma oxylipins to BP in 81 patients with peripheral arterial disease (PAD). Patients with PAD were chosen for the clinical trial as they are at an increased risk for hypertension and cardiac and cerebral events. Thirty grams of ground flaxseed were added to food products to consume on a daily basis for 6 months. The control food products contained wheat germ, wheat bran, and mixed dietary oils instead of flaxseed. Central BP, which is more significantly associated to organ damage, cardiac, and cerebral events versus brachial BP, was measured by pulse wave analysis at baseline and 6 months. A plasma profile of 43 oxylipins was generated using solid phase extraction, HPLC-MS/MS, and stable isotope dilution quantitation. Results: At baseline, the central BP (systolic/diastolic) in the placebo and flaxseed group were, 131/73 ± 2.5/1.4 mmHg and 128/71 ± 2.6/1.4 mmHg, respectively. After 6 months of intervention, the flaxseed group exhibited a decrease in blood pressure of 4.0/1.0 mmHg. The 6 month central BP in the placebo and flaxseed groups were, 132/74 ± 2.9/1.8 mmHg and 124/70 ± 2.6/1.6 mmHg (P<0.05). Correlation and logistic regression analyses between central blood pressure and oxylipins were performed. Significant associations were observed between central blood pressure and 17 oxylipins, primarily produced from arachidonic acid. Every 1 nM increase in 16-hydroxyeicosatetraenoic acid (HETE) increased the odds of having high central systolic BP by 15-fold, of having high central diastolic BP by 6-fold and of having high central mean arterial pressure by 15-fold. In addition, every 1 nM increase in 5,6-dihydroxyeicosatrienoic acid (DHET) and 11,12-DHET increased the odds of having high central mean arterial pressure by 45- and 18-fold, respectively. Flaxseed induced a significant decrease in these as well as 4 other vasoconstrictive oxylipins. Conclusion: Dietary flaxseed significantly lowered blood pressure in patients with PAD and hypertension. Plasma oxylipins were strongly associated with central blood pressure and may have mediated the flaxseed-induced decrease in blood pressure.

Keywords: hypertension, flaxseed, oxylipins, peripheral arterial disease

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5137 Overall Function and Symptom Impact of Self-Applied Myofascial Release in Adult Patients With Fibromyalgia. A Seven-Week Pilot Study

Authors: Domenica Tambasco, Riina Bray, Sophia Jaworski, Gillian Grant, Celeste Corkery

Abstract:

Fibromyalgia is a chronic condition characterized by widespread musculoskeletal pain, fatigue, and reduced function. Management of symptoms include medications, physical treatments and mindfulness therapies. Myofascial Release is a modality that has been successfully applied in var-ious musculoskeletal conditions. However, to the author’s best knowledge, it is not yet recog-nized as a self-management therapy option in Fibromyalgia. In this study, we investigated whether Self-applied Myofascial Release (SMR) is associated with overall improved function and symptoms in Fibromyalgia. Methods: Eligible adult patients with a confirmed diagnosis of Fibromyalgia at Women’s College Hospital were recruited to SMR. Sessions ran for 1 hour once a week for 7 weeks, led by the same two Physiotherapists knowledgeable in this physical treat-ment modality. The main outcome measure was an overall impact score for function and symp-toms based on the validated assessment tool for Fibromyalgia, the Revised Fibromyalgia Impact Questionnaire (FIQR), measured pre and post-intervention. Both descriptive and analytical methods were applied and reported. Results: We analyzed results using a paired t-test to deter-mine if there was a statistically significant difference in mean FIQR scores between initial (pre-intervention) and final (post-intervention) scores. A clinically significant difference in FIQR was defined as a reduction in score by 10 or more points. Conclusions: Our pilot study showed that SMR appeared to be a safe and effective intervention for our Fibromyalgia participants and the overall impact on function and symptoms occurred in only 7 weeks. Further studies with larger sample sizes comparing SMR to other physical treatment modalities (such as stretching) in an RCT are recommended.

Keywords: fibromyalgia, myofascial release, physical therapy, FIQR

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5136 Predicting Potential Protein Therapeutic Candidates from the Gut Microbiome

Authors: Prasanna Ramachandran, Kareem Graham, Helena Kiefel, Sunit Jain, Todd DeSantis

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Microbes that reside inside the mammalian GI tract, commonly referred to as the gut microbiome, have been shown to have therapeutic effects in animal models of disease. We hypothesize that specific proteins produced by these microbes are responsible for this activity and may be used directly as therapeutics. To speed up the discovery of these key proteins from the big-data metagenomics, we have applied machine learning techniques. Using amino acid sequences of known epitopes and their corresponding binding partners, protein interaction descriptors (PID) were calculated, making a positive interaction set. A negative interaction dataset was calculated using sequences of proteins known not to interact with these same binding partners. Using Random Forest and positive and negative PID, a machine learning model was trained and used to predict interacting versus non-interacting proteins. Furthermore, the continuous variable, cosine similarity in the interaction descriptors was used to rank bacterial therapeutic candidates. Laboratory binding assays were conducted to test the candidates for their potential as therapeutics. Results from binding assays reveal the accuracy of the machine learning prediction and are subsequently used to further improve the model.

Keywords: protein-interactions, machine-learning, metagenomics, microbiome

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5135 Human Immunodeficiency Virus Infection/AIDS Abandoned Children in Kenya

Authors: Ruth Muturi Wanjiku

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HIV/AIDS in Kenya for unborn and young kids. HIV/AIDS is a significant health concern in Kenya, with an estimated 1.5 million people living with the disease. Unfortunately, many of these individuals are unaware of their HIV status, and the disease continues to spread among the population or unborn kids. HIV/AIDS can be transmitted from an infected mother during pregnancy, childbirth, or breastfeeding. However, with early testing and treatment, the risk of mother-to-child transmission can be significantly reduced. Therefore, it is crucial for pregnant women to get tested and receive appropriate medical care. For young kids, HIV/AIDS education is critical to preventing the spread of the disease. It is essential to teach children about the importance of safe sex practices, avoiding risky behaviors such as sharing needles and getting tested regularly. Additionally, children should be taught about the stigma surrounding HIV/AIDS and encouraged to treat individuals living with the disease with compassion and respect. In conclusion, HIV/AIDS is a significant health concern in Kenya that affects individuals of all ages. For unborn kids, early testing and treatment are critical to reducing the risk of mother-to-child transmission. For young kids, education about HIV/AIDS and safe sex practices is essential to preventing the spread of the disease and reducing stigma. It is essential to promote awareness and encourage individuals to get tested and seek medical care if they believe they may be infected with HIV/AIDS.

Keywords: AIDS, HIV, children, pregnant

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5134 Environmental Parameters Influence on Chronic Obstructive Pulmonary Disease (COPD) Patients’ Quality of Life

Authors: Kwok W. Mui, Ling T. Wong, Nai K. K. Fong

Abstract:

Chronic obstructive pulmonary disease (COPD) is the fifth leading cause of death in Hong Kong. Investigators are eager to explore the environmental risk factors for COPD such as air pollution and occupational exposure. Through a cross-sectional survey, this study investigates the impact of air quality to the quality of life of patients with the COPD in terms of the scores of the (Chinese) chronic respiratory questionnaire (CCRQ) and the measurements of indoor air quality (IAQ) and Moser’s activities of daily living (ADL). Strong relationships between a number of indoor/outdoor environmental parameters were found and CRQ sub-scores for patients of COPD and thus indoor air pollutants must be monitored for future studies related to QOL for patients with COPD.

Keywords: chronic obstructive pulmonary disease (COPD), indoor air pollutants, quality of life, chronic respiratory questionnaire (CRQ)

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5133 Intriguing Modulations in the Excited State Intramolecular Proton Transfer Process of Chrysazine Governed by Host-Guest Interactions with Macrocyclic Molecules

Authors: Poojan Gharat, Haridas Pal, Sharmistha Dutta Choudhury

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Tuning photophysical properties of guest dyes through host-guest interactions involving macrocyclic hosts are the attractive research areas since past few decades, as these changes can directly be implemented in chemical sensing, molecular recognition, fluorescence imaging and dye laser applications. Excited state intramolecular proton transfer (ESIPT) is an intramolecular prototautomerization process display by some specific dyes. The process is quite amenable to tunability by the presence of different macrocyclic hosts. The present study explores the interesting effect of p-sulfonatocalix[n]arene (SCXn) and cyclodextrin (CD) hosts on the excited-state prototautomeric equilibrium of Chrysazine (CZ), a model antitumour drug. CZ exists exclusively in its normal form (N) in the ground state. However, in the excited state, the excited N* form undergoes ESIPT along with its pre-existing intramolecular hydrogen bonds, giving the excited state prototautomer (T*). Accordingly, CZ shows a single absorption band due to N form, but two emission bands due to N* and T* forms. Facile prototautomerization of CZ is considerably inhibited when the dye gets bound to SCXn hosts. However, in spite of lower binding affinity, the inhibition is more profound with SCX6 host as compared to SCX4 host. For CD-CZ system, while prototautomerization process is hindered by the presence of β-CD, it remains unaffected in the presence of γCD. Reduction in the prototautomerization process of CZ by SCXn and βCD hosts is unusual, because T* form is less dipolar in nature than the N*, hence binding of CZ within relatively hydrophobic hosts cavities should have enhanced the prototautomerization process. At the same time, considering the similar chemical nature of two CD hosts, their effect on prototautomerization process of CZ would have also been similar. The atypical effects on the prototautomerization process of CZ by the studied hosts are suggested to arise due to the partial inclusion or external binding of CZ with the hosts. As a result, there is a strong possibility of intermolecular H-bonding interaction between CZ dye and the functional groups present at the portals of SCXn and βCD hosts. Formation of these intermolecular H-bonds effectively causes the pre-existing intramolecular H-bonding network within CZ molecule to become weak, and this consequently reduces the prototautomerization process for the dye. Our results suggest that rather than the binding affinity between the dye and host, it is the orientation of CZ in the case of SCXn-CZ complexes and the binding stoichiometry in the case of CD-CZ complexes that play the predominant role in influencing the prototautomeric equilibrium of the dye CZ. In the case of SCXn-CZ complexes, the results obtained through experimental findings are well supported by quantum chemical calculations. Similarly for CD-CZ systems, binding stoichiometries obtained through geometry optimization studies on the complexes between CZ and CD hosts correlate nicely with the experimental results. Formation of βCD-CZ complexes with 1:1 stoichiometry while formation of γCD-CZ complexes with 1:1, 1:2 and 2:2 stoichiometries are revealed from geometry optimization studies and these results are in good accordance with the observed effects by the βCD and γCD hosts on the ESIPT process of CZ dye.

Keywords: intermolecular proton transfer, macrocyclic hosts, quantum chemical studies, photophysical studies

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5132 Packet Fragmentation Caused by Encryption and Using It as a Security Method

Authors: Said Rabah Azzam, Andrew Graham

Abstract:

Fragmentation of packets caused by encryption applied on the network layer of the IOS model in Internet Protocol version 4 (IPv4) networks as well as the possibility of using fragmentation and Access Control Lists (ACLs) as a method of restricting network access to certain hosts or areas of a network.Using default settings, fragmentation is expected to occur and each fragment to be reassembled at the other end. If this does not occur then a high number of ICMP messages should be generated back towards the source host indicating that the packet is too large and that it needs to be made smaller. This result is also expected when the MTU is changed for certain links between devices.When using ACLs and packet fragments to restrict access to hosts or network segments it is possible that ACLs cannot be set up in this way. If ACLs cannot be setup to allow only fragments then it is a limitation of the hardware’s firmware holding back this particular method. If the ACL on the restricted switch can be set up in such a way to allow only fragments then a connection that forces packets to fragment should be allowed to pass through the ACL. This should then make a network connection to the destination machine allowing data to be sent to and from the destination machine. ICMP messages from the restricted access switch and host should also be blocked from being sent back across the link which will be shown in an SSH session into the switch.

Keywords: fragmentation, encryption, security, switch

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5131 Comparative Vector Susceptibility for Dengue Virus and Their Co-Infection in A. aegypti and A. albopictus

Authors: Monika Soni, Chandra Bhattacharya, Siraj Ahmed Ahmed, Prafulla Dutta

Abstract:

Dengue is now a globally important arboviral disease. Extensive vector surveillance has already established A.aegypti as a primary vector, but A.albopictus is now accelerating the situation through gradual adaptation to human surroundings. Global destabilization and gradual climatic shift with rising in temperature have significantly expanded the geographic range of these species These versatile vectors also host Chikungunya, Zika, and yellow fever virus. Biggest challenge faced by endemic countries now is upsurge in co-infection reported with multiple serotypes and virus co-circulation. To foster vector control interventions and mitigate disease burden, there is surge for knowledge on vector susceptibility and viral tolerance in response to multiple infections. To address our understanding on transmission dynamics and reproductive fitness, both the vectors were exposed to single and dual combinations of all four dengue serotypes by artificial feeding and followed up to third generation. Artificial feeding observed significant difference in feeding rate for both the species where A.albopictus was poor artificial feeder (35-50%) compared to A.aegypti (95-97%) Robust sequential screening of viral antigen in mosquitoes was followed by Dengue NS1 ELISA, RT-PCR and Quantitative PCR. To observe viral dissemination in different mosquito tissues Indirect immunofluorescence assay was performed. Result showed that both the vectors were infected initially with all dengue(1-4)serotypes and its co-infection (D1 and D2, D1 and D3, D1 and D4, D2 and D4) combinations. In case of DENV-2 there was significant difference in the peak titer observed at 16th day post infection. But when exposed to dual infections A.aegypti supported all combinations of virus where A.albopictus only continued single infections in successive days. There was a significant negative effect on the fecundity and fertility of both the vectors compared to control (PANOVA < 0.001). In case of dengue 2 infected mosquito, fecundity in parent generation was significantly higher (PBonferroni < 0.001) for A.albopicus compare to A.aegypti but there was a complete loss of fecundity from second to third generation for A.albopictus. It was observed that A.aegypti becomes infected with multiple serotypes frequently even at low viral titres compared to A.albopictus. Possible reason for this could be the presence of wolbachia infection in A.albopictus or mosquito innate immune response, small RNA interference etc. Based on the observations it could be anticipated that transovarial transmission may not be an important phenomenon for clinical disease outcome, due to the absence of viral positivity by third generation. Also, Dengue NS1 ELISA can be used for preliminary viral detection in mosquitoes as more than 90% of the samples were found positive compared to RT-PCR and viral load estimation.

Keywords: co-infection, dengue, reproductive fitness, viral quantification

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5130 Quality of Life and Willingness to Take Treatment and the Importance of the Disease in the Lives of Patients with Eating Disorders

Authors: Marzena Trojanczyk, Mariusz Jaworski, Ewa Dmoch Gajzlerska

Abstract:

Purpose: The purpose of this paper is to assess the relationship between the level of quality of life and willingness to take treatment in patients with eating disorders as anorexia, bulimia and compulsive bingeing. Material and methods: The subjects consisted of 99 women with eating disorders: anorexia, n = 33; bulimia, n = 35; compulsive overeating, n = 31 and 35 women in the control group. The study used an original questionnaire to assess the overall quality of life, as well as selected areas of the physical, mental, social and spiritual satisfaction. The subjects were also asked about the level of motivation for treatment, and the importance of the disease in the lives of patients. Statistical analyses were performed using the statistical program SPSS 18.0. Results: Women with eating disorders in particular groups did not differ with respect to each other in the aspect of overall quality of life, satisfaction with the development of the spiritual, social functioning and mental health. The severity level of the disease in the lives of patients showed a negative correlation with social functioning in women with anorexia nervosa. In the case of patients with compulsive bingeing a positive relationship between the level of importance of the disease and the satisfaction of spiritual development is reported. Conclusions: Concerning the inferior quality of life, there is no relationship between a willingness to take treatment and the importance of the disease in the lives of patients with anorexia, bulimia and compulsive bingeing.

Keywords: anorexia, bulimia, compulsive overeating, quality of life

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5129 Awareness about Work-Related Hazards Causing Musculoskeletal Disorders

Authors: Bintou Jobe

Abstract:

Musculo-skeletal disorders (MSDs) are injuries or disorders of the spine disc, muscle strains, and low back injuries. It remains a major cause of occupational illness. Findings: Due to poor grips during handling, it is possible for neck, shoulder, arm, knees, ankle, fingers, waist, lower back injuries, and other muscle joints to be affected. Pregnant women are more prone to physical and hormonal changes, which lead to the relaxation of supporting ligaments. MSD continues to pose a global concern due to its impact on workers worldwide. The prevalence of the disorder is high, according to research into the workforce in Europe and developing countries. The causes are characterized by long working hours, insufficient rest breaks, poor posture, repetitive motion, poor manual handling techniques, psychological stress, and poor nutrition. To prevent MSD, the design mainly involves avoiding and assessing the risk. However, clinical solutions, policy governance, and minimizing manual labour are also an alternative. In addition, eating a balanced diet and teamwork force are key to elements in minimising the risk. This review aims to raise awareness and promote cost effectiveness prevention and understanding of MSD through research and identify proposed solutions to recognise the underlying causes of MSDs in the construction sectors. The methodology involves a literature review approach, engaging with the policy landscape of MSD, synthesising publications on MSD and a wider range of academic publications. In conclusion, training on effective manual handling techniques should be considered, and Personal Protective Equipment should be a last resort. The implementation of training guidelines has yielded significant benefits.

Keywords: musculoskeletal disorder work related, MSD, manual handling, work hazards

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5128 Clinical Case Report of Fulminating Leptospirosis in a 4-Months Old Caucasian Dog: Public Health Significance and Ramifications

Authors: N. N. Pilau, M. S. Abubakar, A. Danmaigoro, P. C. Mshelia, Y. Sani

Abstract:

A severely debilitated 4months old Caucasian male dog presented dehydration, emaciation, vomiting, icteric ocular and oral mucous membranes, generalized lymphadenopathy, hematuria, anorexia and prolonged recumbency. Clinical workup was done in established protocols for diagnosis based on history, clinical signs and selected laboratory tests. Treatment course were administered over 48hours during which the patient died of overwhelming hepatopathy, nephropathy and pneumonia. Postmortem findings supported by ante mortem laboratory test results tentatively diagnosed leptospirosis, a disease endemic and presenting potentially fatal epidemics and zoonoses in some countries amongst the developing regions of the world. This disease is reviewed and a call for attention on the public health significance of the disease is hereby presented through this case report.

Keywords: canine, endemic, leptospirosis, prevalence

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5127 Title: Real World Evidence a Tool to Overcome the Lack of a Comparative Arm in Drug Evaluation in the Context of Rare Diseases

Authors: Mohamed Wahba

Abstract:

Objective: To build a comparative arm for product (X) in specific gene mutated advanced gastrointestinal cancer using real world evidence to fulfill HTA requirements in drug evaluation. Methods: Data for product (X) were collected from phase II clinical trial while real world data for (Y) and (Z) were collected from US database. Real-world (RW) cohorts were matched to clinical trial base line characteristics using weighting by odds method. Outcomes included progression-free survival (PFS) and overall survival (OS) rates. Study location and participants: Internationally (product X, n=80) and from USA (Product Y and Z, n=73) Results: Two comparisons were made: trial cohort 1 (X) versus real-world cohort 1 (Z), trial cohort 2 (X) versus real-world cohort 2 (Y). For first line, the median OS was 9.7 months (95% CI 8.6- 11.5) and the median PFS was 5.2 months (95% CI 4.7- not reached) for real-world cohort 1. For second line, the median OS was 10.6 months (95% CI 4.7- 27.3) for real-world cohort 2 and the median PFS was 5.0 months (95% CI 2.1- 29.3). For OS analysis, results were statistically significant but not for PFS analysis. Conclusion: This study provided the clinical comparative outcomes needed for HTA evaluation.

Keywords: real world evidence, pharmacoeconomics, HTA agencies, oncology

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5126 Evaluation of Two DNA Vaccine Constructs in Labeo rohita against Edwardsiella tarda

Authors: Ranjeeta Kumari, Makesh M, Gayatri Tripathi, K V Rajendran, Megha Bedekar

Abstract:

A comparative study on DNA immunization with recombinant glyceraldehyde-3-phosphate dehydrogenase (GAPDH) construct of Edwardsiella tarda (pGPD group) and a bicistronic construct expressing GAPDH plus IFN-γ of Labeo rohita as adjuvant (pGPD+IFN group) was undertaken in Labeo rohita along with the control animals. Successful co-expression of two genes that is GAPDH and IFN-γ was confirmed in SSN-1 cells line by RT-qPCR and western blot. The protective immune response of host to DNA vaccine construct was determined by RPS and specific antibody production. Fishes immunized with plasmids via intramuscular injection (I/M) exhibited a considerable relative percentage survivability of 66.66% in pGPD+IFN immunized group and 53.34% in pGPD immunized group after challenge with E. tarda. Antibody response was also significantly high in pGPD+IFN group at all time points under study. This was analysed by competitive ELISA, using anti GAPDH monoclonal antibodies. The experiment revealed that the GAPDH gene of E. tarda is one of the ideal candidates for generating protective immune response in L. rohita. Further addition of Interferon gamma to DNA vaccine construct can enhance the immune response in host.

Keywords: DNA vaccine, Edwardsiella tarda, Labeo rohita, zoonosis, immune response

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5125 MICA-TM Peptide Selectively Binds to HLAs Associated with Behçet's Disease

Authors: Sirilak Kongkaew, Pathumwadee Yodmanee, Nopporn Kaiyawet, Arthitaya Meeprasert, Thanyada Rungrotmongkol, Toshikatsu Kaburaki, Hiroshi Noguchi, Fujio Takeuch, Nawee Kungwan, Supot Hannongbua

Abstract:

Behçet’s disease (BD) is a genetic autoimmune expressed by multisystemic inflammatory disorder mostly occurred at the skin, joints, gastrointestinal tract, and genitalia, including ocular, oral, genital, and central nervous systems. Most BD patients in Japan and Korea were strongly indicated by the genetic factor namely HLA-B*51 (especially, HLA-B*51:01) marker in HMC class I, while HLA-A*26:01 allele has been detected from the BD patients in Greek, Japan, and Taiwan. To understand the selective binding of the MICA-TM peptide towards the HLAs associated with BD, the molecular dynamics simulations were applied on the four HLA alleles (B*51:01, B*35:01, A*26:01, and A*11:01) in complex with such peptide. As a result, the key residues in the binding groove of HLA protein which play an important role in the MICA-TM peptide binding and stabilization were revealed. The Van der Waals force was found to be the main protein-protein interaction. Based on the binding free energy prediction by MM/PBSA method, the MICA-TM peptide interacted stronger to the HLA alleles associated to BD in the identical class by 7-12 kcal/mol. The obtained results from the present study could help to differentiate the HLA alleles and explain a source of Behçet’s disease.

Keywords: Behçet’s disease, MD simulations, HMC class I, autoimmune

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5124 Effects of High-Intensity Interval Training versus Traditional Rehabilitation Exercises on Functional Outcomes in Patients with Knee Osteoarthritis: A Randomized Controlled Trial

Authors: Ahmed Torad

Abstract:

Background: Knee osteoarthritis (OA) is a prevalent musculoskeletal condition characterized by pain and functional impairment. While various rehabilitation approaches have been employed, the effectiveness of high-intensity interval training (HIIT) compared to traditional rehabilitation exercises remains unclear. Objective: This randomized controlled trial aimed to compare the effects of HIIT and traditional rehabilitation exercises on pain reduction, functional improvement, and quality of life in individuals with knee OA. Methods: A total of 120 participants diagnosed with knee OA were randomly allocated into two groups: the HIIT group (n=60) and the traditional rehabilitation group (n=60). The HIIT group participated in a 12-week supervised program consisting of high-intensity interval exercises, while the traditional rehabilitation group followed a conventional physiotherapy regimen. Outcome measures included visual analog scale (VAS) pain scores, Western Ontario and McMaster Universities Osteoarthritis Index (WOMAC), and the Short Form-36 Health Survey (SF-36) at baseline and after the intervention period. Results: Both groups showed significant improvements in pain scores, functional outcomes (WOMAC), and quality of life (SF-36) after 12 weeks of intervention. However, the HIIT group demonstrated superior pain reduction (p<0.001), functional improvement (p<0.001), and physical health-related quality of life (p=0.002) compared to the traditional rehabilitation group. No significant differences were observed in mental health-related quality of life between the two groups. Conclusion: High-intensity interval training appears to be a more effective rehabilitation approach than traditional exercises for individuals with knee osteoarthritis, resulting in greater pain reduction, improved function, and enhanced physical health-related quality of life. These findings suggest that HIIT may represent a promising intervention strategy for managing knee OA and enhancing the overall well-being of affected individuals.

Keywords: knee osteoarthritis, high-intensity interval training, traditional rehabilitation exercises, randomized controlled trial, pain reduction, functional improvement, quality of life

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5123 Effects of Crisis-Induced Emotions on in-Crisis Protective Behavior and Post-Crisis Perception: An Analysis of Survey Data for the 2015 Middle East Respiratory Syndrome in South Korea

Authors: Myoungsoon You, Heejung Son

Abstract:

Background: In the current study, we investigated the effects of emotions induced by an infectious disease outbreak on the various protective behaviors taken during the crisis and on the perception after the crisis. The investigation was based on two psychological theories of appraisal tendency and action tendency. Methods: A total of 900 participants in South Korea who experienced the 2015 Middle East Respiratory Syndrome outbreak were sampled by a professional survey agency. To assess the influence of the emotions fear and anger, a regression approach was used. The effect of emotions on various protective behaviors and perceptions was observed using a hierarchical regression method. Results: Fear and anger induced by the infectious disease outbreak were both associated with increased protective behaviors during the crisis. However, the differences between the emotions were observed. While protective behaviors with avoidance tendency (adherence to recommendations, self-mitigation), were raised by both fear and anger, protective behaviors with approach tendency (information-seeking) were increased by anger, but not fear. Regarding the effect of emotion on the risk perception after the crisis, only fear was associated with a higher level of risk perception. Conclusions: This study confirmed the role of emotions in crisis protective behaviors and post-crisis perceptions regarding an infectious disease outbreak. These findings could enhance understanding of the public’s protective behaviors during infectious disease outbreaks and afterward risk perception corresponding to emotions. The results also suggested strategies for communicating with the public that takes into account emotions that are prominently induced by crises associated with disease outbreaks.

Keywords: crisis communication, emotion, infectious disease outbreak, protective behavior, risk perception

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5122 [Keynote Talk]: The Emotional Life of Patients with Chronic Diseases: A Framework for Health Promotion Strategies

Authors: Leslie Beale

Abstract:

Being a patient with a chronic disease is both a physical and emotional experience. The ability to recognize a patient’s emotional health is an important part of a health care provider’s skills. For the purposes of this paper, emotional health is viewed as the way that we feel, and the way that our feelings affect us. Understanding the patient’s emotional health leads to improved provider-patient relationships and health outcomes. For example, when a patient first hears his or her diagnosis from a provider, they might find it difficult to cope with their emotions. Struggling to cope with emotions interferes with the patient’s ability to read, understand, and act on health information and services. As a result, the patient becomes more frustrated and confused, creating barriers to accessing healthcare services. These barriers are challenging for both the patient and their healthcare providers. There are five basic emotions that are part of who we are and are always with us: fear, anger, sadness, joy, and compassion. Living with a chronic disease however can cause a patient to experience and express these emotions in new and unique ways. Within the provider-patient relationship, there needs to be an understanding that each patient experiences these five emotions and, experiences them at different times. In response to this need, the paper highlights a health promotion framework for patients with chronic disease. This framework emphasizes the emotional health of patients.

Keywords: health promotion, emotional health, patients with chronic disease, patient-centered care

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5121 Evaluation of the Benefit of Anti-Endomysial IgA and Anti-Tissue Transglutaminase IgA Antibodies for the Diagnosis of Coeliac Disease in a University Hospital, 2010-2016

Authors: Recep Keşli, Onur Türkyılmaz, Hayriye Tokay, Kasım Demir

Abstract:

Objective: Coeliac disease (CD) is a primary small intestine disorder caused by high sensitivity to gluten which is present in the crops, characterized by inflammation in the small intestine mucosa. The goal of this study was to determine and to compare the sensitivity and specificity values of anti-endomysial IgA (EMA IgA) (IFA) and anti-tissue transglutaminase IgA (anti-tTG IgA) (ELISA) antibodies in the diagnosis of patients suspected with the CD. Methods: One thousand two hundred seventy three patients, who have applied to gastroenterology and pediatric disease polyclinics of Afyon Kocatepe University ANS Research and Practice Hospital were included into the study between 23.09.2010 and 30.05.2016. Sera samples were investigated by immunofluorescence method for EMA positiveness (Euroimmun, Luebeck, Germany). In order to determine quantitative value of Anti-tTG IgA (EIA) (Orgentec Mainz, Germany) fully automated ELISA device (Alisei, Seac, Firenze, Italy) were used. Results: Out of 1273 patients, 160 were diagnosed with coeliac disease according to ESPGHAN 2012 diagnosis criteria. Out of 160 CD patients, 120 were female, 40 were male. The EMA specificity and sensitivity were calculated as 98% and 80% respectively. Specificity and sensitivity of Anti-tTG IgA were determined as 99% and 96% respectively. Conclusion: The specificity of EMA for CD was excellent because all EMA-positive patients (n = 144) were diagnosed with CD. The presence of human anti-tTG IgA was found as a reliable marker for diagnosis and follow-up the CD. Diagnosis of CD should be established on both the clinical and serologic profiles together.

Keywords: anti-endomysial antibody, anti-tTG IgA, coeliac disease, immunofluorescence assay (IFA)

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5120 Development and Validation of Work Movement Task Analysis: Part 1

Authors: Mohd Zubairy Bin Shamsudin

Abstract:

Work-related Musculoskeletal Disorder (WMSDs) is one of the occupational health problems encountered by workers over the world. In Malaysia, there is increasing in trend over the years, particularly in the manufacturing sectors. Current method to observe workplace WMSDs is self-report questionnaire, observation and direct measurement. Observational method is most frequently used by the researcher and practitioner because of the simplified, quick and versatile when it applies to the worksite. However, there are some limitations identified e.g. some approach does not cover a wide spectrum of biomechanics activity and not sufficiently sensitive to assess the actual risks. This paper elucidates the development of Work Movement Task Analysis (WMTA), which is an observational tool for industrial practitioners’ especially untrained personnel to assess WMSDs risk factors and provide a basis for suitable intervention. First stage of the development protocol involved literature reviews, practitioner survey, tool validation and reliability. A total of six themes/comments were received in face validity stage. New revision of WMTA consisted of four sections of postural (neck, back, shoulder, arms, and legs) and associated risk factors; movement, load, coupling and basic environmental factors (lighting, noise, odorless, heat and slippery floor). For inter-rater reliability study shows substantial agreement among rater with K = 0.70. Meanwhile, WMTA validation shows significant association between WMTA score and self-reported pain or discomfort for the back, shoulder&arms and knee&legs with p<0.05. This tool is expected to provide new workplace ergonomic observational tool to assess WMSDs for the next stage of the case study.

Keywords: assessment, biomechanics, musculoskeletal disorders, observational tools

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5119 Experimental and Theoretical Characterization of Supramolecular Complexes between 7-(Diethylamino)Quinoline-2(1H)-One and Cucurbit[7] Uril

Authors: Kevin A. Droguett, Edwin G. Pérez, Denis Fuentealba, Margarita E. Aliaga, Angélica M. Fierro

Abstract:

Supramolecular chemistry is a field of growing interest. Moreover, studying the formation of host-guest complexes between macrocycles and dyes is highly attractive due to their potential applications. Examples of the above are drug delivery, catalytic process, and sensing, among others. There are different dyes of interest in the literature; one example is the quinolinone derivatives. Those molecules have good optical properties and chemical and thermal stability, making them suitable for developing fluorescent probes. Secondly, several macrocycles can be seen in the literature. One example is the cucurbiturils. This water-soluble macromolecule family has a hydrophobic cavity and two identical carbonyl portals. Additionally, the thermodynamic analysis of those supramolecular systems could help understand the affinity between the host and guest, their interaction, and the main stabilization energy of the complex. In this work, two 7-(diethylamino) quinoline-2 (1H)-one derivative (QD1-2) and their interaction with cucurbit[7]uril (CB[7]) were studied from an experimental and in-silico point of view. For the experimental section, the complexes showed a 1:1 stoichiometry by HRMS-ESI and isothermal titration calorimetry (ITC). The inclusion of the derivatives on the macrocycle lends to an upward shift in the fluorescence intensity, and the pKa value of QD1-2 exhibits almost no variation after the formation of the complex. The thermodynamics of the inclusion complexes was investigated using ITC; the results demonstrate a non-classical hydrophobic effect with a minimum contribution from the entropy term and a constant binding on the order of 106 for both ligands. Additionally, dynamic molecular studies were carried out during 300 ns in an explicit solvent at NTP conditions. Our finding shows that the complex remains stable during the simulation (RMSD ~1 Å), and hydrogen bonds contribute to the stabilization of the systems. Finally, thermodynamic parameters from MMPBSA calculations were obtained to generate new computational insights to compare with experimental results.

Keywords: host-guest complexes, molecular dynamics, quinolin-2(1H)-one derivatives dyes, thermodynamics

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