Search results for: functional outcome
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 4820

Search results for: functional outcome

1910 Mechanism of Melanin Inhibition of Morello Flavone- 7″- Sulphate and Sargaol extracts from Garcinia livingstonei (Clusiaceae): Homology Modelling, Molecular Docking, and Molecular Dynamics Simulations

Authors: Ncoza Dlova, Tivani Mashamba-Thompson

Abstract:

Garcinia livingstonei (Clusiaceae) extracts, morelloflavone- 7″- sulphate and sargaol were shown to be effective against hyper-pigmentation through inhibition of tyrosinase enzyme, in vitro . The aim of this study is to elucidate the structural mechanism through which morelloflavone- 7″- sulphate and sargaol binds human tyrosinase. Implementing a homology model to construct a tyrosinase model using the crystal structure of a functional unit from Octopus hemocyanin (PDB: 1JS8) as a reference template enabled us to create a human tyrosinase model. Molecular dynamics and binding free energy calculations were optimized to enable molecular dynamics simulation of the copper dependent inhibitors. Results show the importance of the hydrogen bond formation morelloflavone- 7″- sulphate and sargaol between compound and active site residues. Both complexes demonstrated the metallic coordination between compound and arginine residue as well as copper ions within the active site. The comprehensive molecular insight gained from this study should be vital in understanding the binding mechanism morelloflavone- 7″- sulphate and sargaol. Moreover, these results will assist in the design of novel of metal ion dependent enzyme inhibitors as potential anti-hyper-pigmentation disorder therapies.

Keywords: hyper-pigmentation disorders, dyschromia African skin, morelloflavone- 7″- sulphate, sagoal

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1909 Ab-initio Calculations on the Mechanism of Action of Platinum and Ruthenium Complexes in Phototherapy

Authors: Eslam Dabbish, Fortuna Ponte, Stefano Scoditti, Emilia Sicilia, Gloria Mazzone

Abstract:

The medical techniques based on the use of light for activating the drug are occupying a prominent place in the cancer treatment due to their selectivity that contributes to reduce undesirable side effects of conventional chemotherapy. Among these therapeutic treatments, photodynamic therapy (PDT) and photoactivated chemotherapy (PACT) are emerging as complementary approaches for selective destruction of neoplastic tissue through direct cellular damage. Both techniques rely on the employment of a molecule, photosensitizer (PS), able to absorb within the so-called therapeutic window. Thus, the exposure to light of otherwise inert molecules promotes the population of excited states of the drug, that in PDT are able to produce the cytotoxic species, such as 1O2 and other ROS, in PACT can be responsible of the active species release or formation. Following the success of cisplatin in conventional treatments, many other transition metal complexes were explored as anticancer agents for applications in different medical approaches, including PDT and PACT, in order to improve their chemical, biological and photophysical properties. In this field, several crucial characteristics of candidate PSs can be accurately predicted from first principle calculations, especially in the framework of density functional theory and its time-dependent formulation, contributing to the understanding of the entire photochemical pathways involved which can ultimately help in improving the efficiency of a drug. A brief overview of the outcomes on some platinum and ruthenium-based PSs proposed for the application in the two phototherapies will be provided.

Keywords: TDDFT, metal complexes, PACT, PDT

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1908 Electromyographic Analysis of Trunk Muscle Activity of Healthy Individuals While Catching a Ball on Three Different Seating Surfaces

Authors: Hanan H. ALQahtani, Karen Jones

Abstract:

Catching a ball during sitting is a functional exercise commonly used in rehabilitation to enhance trunk muscle activity. To progress this exercise, physiotherapists incorporate a Swiss ball or change seat height. However, no study has assessed the effect of different seating surfaces on trunk muscle activity while catching a ball. Objective: To investigate the effect of catching a ball during sitting on a Swiss ball, a low seat and a high seat on trunk muscle activity. Method: A repeated-measures, counterbalanced design was used. A total of 26 healthy participants (15 female and 11 male) performed three repetitions of catching a ball on each seating surface. Using surface electromyography (sEMG), the activity of the bilateral transversus abdominis/internal oblique (TrA/IO), rectus abdominis (RA), erector spinae (ES) and lumbar multifidus (MF) was recorded. Trunk muscle activity was normalized using maximum voluntary isometric contraction and analyzed. Statistical significance was set at p ≤ .05. Results: No significant differences were observed in the activity of RA, TrA/IO, ES or MF between a low seat and a Swiss ball. However, the activity of the right and left ES on a low seat was significantly greater than on a high seat (p = .017 and p = .017, respectively). Conversely, the activity of the right and left RA on a high seat was significantly greater than on a low seat (p = .007 and p = .004, respectively). Conclusion: This study suggests that replacing a low seat with a Swiss ball while catching a ball is insufficient to increase trunk muscle activity, whereas changing the seat height could induce different trunk muscle activities. However, research conducted on patients is needed before translating these results into clinical settings.

Keywords: catching, electromyography, seating, trunk

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1907 Tool for Maxillary Sinus Quantification in Computed Tomography Exams

Authors: Guilherme Giacomini, Ana Luiza Menegatti Pavan, Allan Felipe Fattori Alves, Marcela de Oliveira, Fernando Antonio Bacchim Neto, José Ricardo de Arruda Miranda, Seizo Yamashita, Diana Rodrigues de Pina

Abstract:

The maxillary sinus (MS), part of the paranasal sinus complex, is one of the most enigmatic structures in modern humans. The literature has suggested that MSs function as olfaction accessories, to heat or humidify inspired air, for thermoregulation, to impart resonance to the voice and others. Thus, the real function of the MS is still uncertain. Furthermore, the MS anatomy is complex and varies from person to person. Many diseases may affect the development process of sinuses. The incidence of rhinosinusitis and other pathoses in the MS is comparatively high, so, volume analysis has clinical value. Providing volume values for MS could be helpful in evaluating the presence of any abnormality and could be used for treatment planning and evaluation of the outcome. The computed tomography (CT) has allowed a more exact assessment of this structure, which enables a quantitative analysis. However, this is not always possible in the clinical routine, and if possible, it involves much effort and/or time. Therefore, it is necessary to have a convenient, robust, and practical tool correlated with the MS volume, allowing clinical applicability. Nowadays, the available methods for MS segmentation are manual or semi-automatic. Additionally, manual methods present inter and intraindividual variability. Thus, the aim of this study was to develop an automatic tool to quantity the MS volume in CT scans of paranasal sinuses. This study was developed with ethical approval from the authors’ institutions and national review panels. The research involved 30 retrospective exams of University Hospital, Botucatu Medical School, São Paulo State University, Brazil. The tool for automatic MS quantification, developed in Matlab®, uses a hybrid method, combining different image processing techniques. For MS detection, the algorithm uses a Support Vector Machine (SVM), by features such as pixel value, spatial distribution, shape and others. The detected pixels are used as seed point for a region growing (RG) segmentation. Then, morphological operators are applied to reduce false-positive pixels, improving the segmentation accuracy. These steps are applied in all slices of CT exam, obtaining the MS volume. To evaluate the accuracy of the developed tool, the automatic method was compared with manual segmentation realized by an experienced radiologist. For comparison, we used Bland-Altman statistics, linear regression, and Jaccard similarity coefficient. From the statistical analyses for the comparison between both methods, the linear regression showed a strong association and low dispersion between variables. The Bland–Altman analyses showed no significant differences between the analyzed methods. The Jaccard similarity coefficient was > 0.90 in all exams. In conclusion, the developed tool to quantify MS volume proved to be robust, fast, and efficient, when compared with manual segmentation. Furthermore, it avoids the intra and inter-observer variations caused by manual and semi-automatic methods. As future work, the tool will be applied in clinical practice. Thus, it may be useful in the diagnosis and treatment determination of MS diseases. Providing volume values for MS could be helpful in evaluating the presence of any abnormality and could be used for treatment planning and evaluation of the outcome. The computed tomography (CT) has allowed a more exact assessment of this structure which enables a quantitative analysis. However, this is not always possible in the clinical routine, and if possible, it involves much effort and/or time. Therefore, it is necessary to have a convenient, robust and practical tool correlated with the MS volume, allowing clinical applicability. Nowadays, the available methods for MS segmentation are manual or semi-automatic. Additionally, manual methods present inter and intraindividual variability. Thus, the aim of this study was to develop an automatic tool to quantity the MS volume in CT scans of paranasal sinuses. This study was developed with ethical approval from the authors’ institutions and national review panels. The research involved 30 retrospective exams of University Hospital, Botucatu Medical School, São Paulo State University, Brazil. The tool for automatic MS quantification, developed in Matlab®, uses a hybrid method, combining different image processing techniques. For MS detection, the algorithm uses a Support Vector Machine (SVM), by features such as pixel value, spatial distribution, shape and others. The detected pixels are used as seed point for a region growing (RG) segmentation. Then, morphological operators are applied to reduce false-positive pixels, improving the segmentation accuracy. These steps are applied in all slices of CT exam, obtaining the MS volume. To evaluate the accuracy of the developed tool, the automatic method was compared with manual segmentation realized by an experienced radiologist. For comparison, we used Bland-Altman statistics, linear regression and Jaccard similarity coefficient. From the statistical analyses for the comparison between both methods, the linear regression showed a strong association and low dispersion between variables. The Bland–Altman analyses showed no significant differences between the analyzed methods. The Jaccard similarity coefficient was > 0.90 in all exams. In conclusion, the developed tool to automatically quantify MS volume proved to be robust, fast and efficient, when compared with manual segmentation. Furthermore, it avoids the intra and inter-observer variations caused by manual and semi-automatic methods. As future work, the tool will be applied in clinical practice. Thus, it may be useful in the diagnosis and treatment determination of MS diseases.

Keywords: maxillary sinus, support vector machine, region growing, volume quantification

Procedia PDF Downloads 504
1906 A Case Study on the Effectiveness of the Physical Therapy Home Exercise Program for Pelvic Floor Muscle Training in a Middle-Aged Female Post- Surgical Repair of Stage III Pelvic Organ Prolapse

Authors: Iwona Kasior

Abstract:

Purpose: Pelvic organ prolapse is the descent of pelvic organs into the vaginal opening. Currently, few trials have been conducted to determine the influence of pelvic floor muscle training in decreasing stage or symptoms associated with pelvic organ prolapse. The purpose of this case study is to determine whether pelvic floor muscle training can decrease the stage of pelvic organ prolapse and related symptoms. Case Presentation: This is the case of a 55-year-old female; recently diagnosed with midline cystocele, stage three. She has undergone corrective surgery that failed. She has now resorted to managing the condition with a home exercise regimen of voluntary pelvic floor muscle contractions, topical vaginal crème prescribed by her gynecologist, and slight lifestyle modifications. Methods: The patient was treated by a physical therapist for evaluation, vaginal exam, and educated in the ‘knack’ maneuver, lifestyle modifications, and proper technique of performing pelvic floor muscle contractions. The subject continued with a home exercise program with a specific regimen of pelvic floor muscle contractions and topical vaginal crème. Outcome: As determined by her physical therapist and the subject, her pelvic floor muscle strength had increased following the pelvic floor muscle training regimen and the use of the ‘knack’ maneuver. The subject reported a small decrease in the size of bulging prolapse and related symptoms of dryness, odor, vaginal discomfort, and the sensation of descent. Conclusion: Pelvic floor muscle training helped to lessen the degree of the prolapse, but not significantly enough to decrease the diagnosed stage.

Keywords: Kegel exercises, pelvic floor, pelvic organ prolapse, physical therapy

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1905 Periodontal Disease or Cement Disease: New Frontier in the Treatment of Periodontal Disease in Dogs

Authors: C. Gallottini, W. Di Mari, A. Amaddeo, K. Barbaro, A. Dolci, G. Dolci, L. Gallottini, G. Barraco, S. Eramo

Abstract:

A group of 10 dogs (group A) with Periodontal Disease in the third stage, were subjected to regenerative therapy of periodontal tissues, by use of nano hydroxy apatite (NHA). These animals induced by general anesthesia, where treated by ultrasonic scaling, root planning, and at the end by a mucogingival flap in which it was applied NHA. The flap was closed and sutured with simple steps. Another group of 10 dogs (group B), control group, was treated only by scaling and root planning. No patient was subjected to antibiotic therapy. After three months, a check was made by inspection of the oral cavity, radiography and bone biopsy at the alveolar level. Group A showed a total restitutio ad integrum of the periodontal structures, and in group B still mild gingivitis in 70% of cases and 30% of the state remains unchanged. Numerous experimental studies both in animals and humans have documented that the grafts of porous hydroxyapatite are rapidly invaded by fibrovascular tissue which is subsequently converted into mature lamellar bone tissue by activating osteoblast. Since we acted on the removal of necrotic cementum and rehabilitating the root tissue by polishing without intervention in the ligament but only on anatomical functional interface of cement-blasts, we can connect the positive evolution of the clinical-only component of the cement that could represent this perspective, the only reason that Periodontal Disease become a Cement Disease, while all other clinical elements as nothing more than a clinical pathological accompanying.

Keywords: nanoidroxiaphatite, parodontal disease, cement disease, regenerative therapy

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1904 Examining the Relevance of Electoral Commission in Fostering Democratic Governance in Nigeria

Authors: Ahmed Usman

Abstract:

This paper attempts to examine the relevance of an Electoral Commission in the democratic process of governance in Nigeria. However, democratic system and governance present a clear indication of responsive and responsible governments. The idea of a government being responsive and responsible is based on the premise of conventional principles of democracy such as freedom of political, economic and social rights of and individual. More so, upholding of the Rule of Law based on the ground of constitutionalism is a clear manifestation of the democratic governance. The burdens of ascertaining theses democratic ethos rely solely on the constituted election management body known as Independent National Electoral Commission (INEC) for the case of Nigeria. This body is however, saddled with the responsibility of organizing and conducting periodic regular credible election known as free and fair election. The body also, is expected to be neutral, and independent to ensure fair treatment to all. It is on the basis of this fair treatment that credible leaders emerged. To this end, the paper examines the powers, functions and features of Independent National Electoral Commission. More so, the concepts of election and democracy have been operationalized. It is obvious that electoral process in Nigeria is marred with series of problems of which the paper identified and solutions were proffered towards credible, free and fair elections for sustainable democratic governance. In order to succinctly discuss and analyze the issues at stake, Structural Functional Analysis theory is adopted as a theoretical frame work for the paper.

Keywords: election, electoral commission, democracy, governance

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1903 Spectrofluorometric Studies on the Interactions of Bovine Serum Albumin with Dimeric Cationic Surfactants

Authors: Srishti Sinha, Deepti Tikariha, Kallol K. Ghosh

Abstract:

Over the past few decades protein-surfactant interactions have been a subject of extensive studies as they are of great importance in wide variety of industries, biological, pharmaceutical and cosmetic systems. Protein-surfactant interactions have been explored the effect of surfactants on structure of protein in the form of solubilization and denaturing or renaturing of protein. Globular proteins are frequently used as functional ingredients in healthcare and pharmaceutical products, due to their ability to catalyze biochemical reactions, to be adsorbed on the surface of some substance and to bind other moieties and form molecular aggregates. One of the most widely used globular protein is bovine serum albumin (BSA), since it has a well-known primary structure and been associated with the binding of many different categories of molecules, such as dyes, drugs and toxic chemicals. Protein−surfactant interactions are usually dependent on the surfactant features. Most of the research has been focused on single-chain surfactants. More recently, the binding between proteins and dimeric surfactants has been discussed. In present study interactions of one dimeric surfactant Butanediyl-1,4-bis (dimethylhexadecylammonium bromide) (16-4-16, 2Br-) and the corresponding single-chain surfactant cetyl trimethylammonium bromide (CTAB) with bovine serum albumin (BSA) have been investigated by surface tension and spectrofluoremetric methods. It has been found that the bindings of all gemini surfactant to BSA were cooperatively driven by electrostatic and hydrophobic interactions. The gemini surfactant carrying more charges and hydrophobic tails, showed stronger interactions with BSA than the single-chain surfactant.

Keywords: bovine serum albumin, gemini surfactants, hydrophobic interactions, protein surfactant interaction

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1902 A Study on Micro-Renewal of Mountainous Urban Communities Based on Child-Friendliness

Authors: Zipei Yin

Abstract:

Community space is the main place for children's daily outdoor activities. The mountain community space has the typical characteristics of a closed natural environment, a scattered population layout with height differences, and a relatively independent group structure. This has resulted in special limitations on children's outdoor activities in terms of safety, accessibility, and appropriateness, which urgently makes it necessary to explore how to construct children's activity spaces in mountainous societies under the special limitations. This study investigated the activity spaces for children aged 3-11 years old in typical old communities in Chongqing and evaluated them based on the dimensions of spatial characteristics, environmental safety, and connectivity to summarise three typical patterns of children's outdoor activity spaces in old communities in mountainous cities. Then, under the framework of the appeal of the child-friendly urban environment, taking advantage of the characteristics of the old community in mountain cities compared with the plain urban community, such as complex social form, diversified functional positioning, and good foundation of autonomy, this paper explores the micro-renewal path and strategy of the compound utilization of community public space from the two levels of design and governance, so as to further promote the research and practice of the healthy development of mountain urban community environment.

Keywords: child-friendly, healthy community, community public space, mountainous urban community, community renewal

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1901 Achievements of Healthcare Services Vis-À-Vis the Millennium Development Goals Targets: Evidence from Pakistan

Authors: Saeeda Batool, Ather Maqsood Ahmed

Abstract:

This study investigates the impact of public healthcare facilities and socio-economic circumstances on the status of child health in Pakistan. The complete analysis is carried out in correspondence with fourth and sixth millennium development goals. Further, the health variables chosen are also inherited from targeted indicators of the mentioned goals (MDGs). Trends in the Human Opportunity Index (HOI) for both health inequalities and coverage are analyzed using the Pakistan Social and Living Standards Measurement (PLSM) data set for 2001-02 to 2012-13 at the national and provincial level. To reveal the relative importance of each circumstance in achieving the targeted values for child health, Shorrocks decomposition is applied on HOI. The annual point average growth rate of HOI is used to simulate the time period for the achievement of target set by MDGs and universal access also. The results indicate an improvement in HOI for a reduction in child mortality rates from 52.1% in 2001-02 to 67.3% in 2012-13, which confirms the availability of healthcare opportunities to a larger segment of society. Similarly, immunization against measles and other diseases such as Diphtheria, Polio, Bacillus Calmette-Guerin (BCG), and Hepatitis has also registered an improvement from 51.6% to 69.9% during the period of study at the national level. On a positive note, no gender disparity has been found for child health indicators and that health outcome is mostly affected by the parental and geographical features and availability of health infrastructure. However, the study finds that this achievement has been uneven across provinces. Pakistan is not only lagging behind in achieving its health goals, disappointingly with the current rate of health care provision, but it will take many additional years to achieve its targets.

Keywords: socio-economic circumstances, unmet MDGs, public healthcare services, child and infant mortality

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1900 Neural Changes Associated with Successful Antidepressant Treatment in Adolescents with Major Depressive Disorder

Authors: Dung V. H. Pham, Kathryn Cullen

Abstract:

Introduction: 40% of adolescents with major depression (MDD) are unresponsive to 1st line antidepressant treatment. The neural mechanism underlying treatment-responsive and treatment-resistant depression in adolescent are unclear. Amygdala is important for emotion processing and has been implicated in mood disorders. Past research has shown abnormal amygdala connectivity in adolescents with MDD. This research study changes in amygdala resting-state functional connectivity to find neural correlates of successful antidepressant treatment. Methods: Thirteen adolescents aged 12-19 underwent rfMRI before and after 8-week antidepressant treatment and completed BDI-II at each scan. A whole-brain approach, using anatomically defined amygdala ROIs (1) identified brain regions that are highly synchronous with the amygdala, (2) correlated neural changes with changes in overall depression and specific symptom clusters within depression. Results: Some neural correlates were common across domains: (1) decreased amygdala RSFC with the default mode network (posterior cingulate, precuneus) is associated with improvement in overall depression and many symptom clusters, (2) increased amygdala RSFC with fusiform gyrus is associated with symptom improvement across many symptom clusters. We also found unique neural changes associated with symptom improvement in each symptom cluster. Conclusion: This is the first preliminary study that looks at neural correlates of antidepressant treatment response to overall depression as well as different clusters of symptoms of depression. The finding suggests both overlapping and distinct neural mechanisms underlying improvement in each symptom clusters within depression. Some brain regions found are also implicated in MDD among adults in previous literature.

Keywords: depression, adolescents, fMRI, antidepressants

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1899 Two-Way Reminder Systems to Support Activities of Daily Living for Adults with Cognitive Impairments: A Scoping Review

Authors: Julia Brudzinski, Ashley Croswell, Jade Mardin, Hannah Shilling, Jennifer Berg-Carnegie

Abstract:

Adults with brain injuries and mental illnesses commonly experience cognitive impairments that interfere with their participation in activities of daily living (ADLs). Prior research states that electronic reminder systems can support adults with cognitive impairments; however, previous studies focus primarily on one-way reminder systems. Research on adults with chronic diseases reported that two-way reminder systems yield better health outcomes and disease self-management compared to one-way reminder systems. Literature was identified through systematically searching 7 databases and hand-searching relevant reference lists. Retrieved studies were independently screened and reviewed by at least two members of the research team. Data was extracted on study design, participant characteristics, intervention details, study objectives, outcome measures, and important results. 574 articles were screened and reviewed. Nine articles met all inclusion criteria and were included. The literature focused on three main areas: system feasibility (n=8), stakeholder satisfaction (n=6), and efficacy of the two-way reminder systems (n=6). Participants in eight of the studies had brain injuries, with participants in only one study having a mental illness (i.e., schizophrenia). Two-way reminder systems were used to support participation in a wide range of ADLs. The current literature on two-way reminder systems to support ADLs for adults with cognitive impairments focuses on feasibility, stakeholder satisfaction, and system efficacy. Future research should focus on addressing the barriers to accessing and implementing two-way reminder systems and identifying specific client characteristics that would benefit most from using these systems.

Keywords: brain injury, digital health, occupational therapy, activities of daily living, two-way reminder systems

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1898 Left Posterior Pericardiotomy in the Prevention of Post-Operative Atrial Fibrillation and Cardiac Tamponade: A Retrospective Study of 2118 Isolated Coronary Artery Bypass Graft Patients

Authors: Ayeshmanthe Rathnayake, Siew Goh, Carmel Fenton, Ashutosh Hardikar

Abstract:

Post-Operative Atrial Fibrillation (POAF) is the most frequent complication of cardiac surgery and is associated with reduced survival, increased rates of cognitive changes and cerebrovascular accident, heart failure, renal dysfunction, infection and length of stay, and hospital costs. Cardiac tamponade, although less common, carries high morbidity and mortality. Shed mediastinal blood in the pericardial space is a major source of intrapericardial oxidative stress and inflammation that triggers POAF. The utilisation of a left posterior pericardiotomy aims to shunt blood from the pericardium into the pleural space and have a role in the prevention of POAF as well as cardiac tamponade. 2118 patients had undergone isolated Coronary Artery Bypass Graft (CABG) at Royal Hobart Hospital from 2008-2021. They were divided into pericardiotomy vs control group. Patient baseline demographics, intraoperative data, and post-operative outcomes were reviewed retrospectively. Total incidence of new POAF and cardiac tamponade was 26.1% and 0.75%, respectively. Primary outcome of both the incidence of POAF(22.9% vs27.8%OR 0.77 p<0.05) and Cardiac Tamponade (0% vs 1.1% OR 0.85 p<0.05) were less in the pericardiotomy group.Increasing age, BMI, poor left ventricular function (EF <30%), and return to theatre were independent predictors of developing POAF. There were similar rates of return to theatre for bleeding however, no cases of tamponade in the pericardiotomy group. There were no complications attributable to left posterior pericardiotomy and the time added to the duration of surgery was minimal. Left posterior pericardiotomy is associated with a significant reduction in the incidence of POAFand cardiac tamponade and issafe and efficient.

Keywords: cardiac surgery, pericardiotomy, post-operative atrial fibrillation, cardiac tamponade

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1897 Single Atom Manipulation with 4 Scanning Tunneling Microscope Technique

Authors: Jianshu Yang, Delphine Sordes, Marek Kolmer, Christian Joachim

Abstract:

Nanoelectronics, for example the calculating circuits integrating at molecule scale logic gates, atomic scale circuits, has been constructed and investigated recently. A major challenge is their functional properties characterization because of the connecting problem from atomic scale to micrometer scale. New experimental instruments and new processes have been proposed therefore. To satisfy a precisely measurement at atomic scale and then connecting micrometer scale electrical integration controller, the technique improvement is kept on going. Our new machine, a low temperature high vacuum four scanning tunneling microscope, as a customer required instrument constructed by Omicron GmbH, is expected to be scaling down to atomic scale characterization. Here, we will present our first testified results about the performance of this new instrument. The sample we selected is Au(111) surface. The measurements have been taken at 4.2 K. The atomic resolution surface structure was observed with each of four scanners with noise level better than 3 pm. With a tip-sample distance calibration by I-z spectra, the sample conductance has been derived from its atomic locally I-V spectra. Furthermore, the surface conductance measurement has been performed using two methods, (1) by landing two STM tips on the surface with sample floating; and (2) by sample floating and one of the landed tips turned to be grounding. In addition, single atom manipulation has been achieved with a modified tip design, which is comparable to a conventional LT-STM.

Keywords: low temperature ultra-high vacuum four scanning tunneling microscope, nanoelectronics, point contact, single atom manipulation, tunneling resistance

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1896 Ideology Shift in Political Translation

Authors: Jingsong Ma

Abstract:

In political translation, ideology plays an important role in conveying implications accurately. Ideological collisions can occur in political translation when there existdifferences of political environments embedded in the translingual political texts in both source and target languages. To reach an accurate translationrequires the translatorto understand the ideologies implied in (and often transcending) the texts. This paper explores the conditions, procedure, and purpose of processingideological collision and resolution of such issues in political translation. These points will be elucidated by case studies of translating English and Chinese political texts. First, there are specific political terminologies in certain political environments. These terminological peculiarities in one language are often determined by ideological elements rather than by syntactical and semantical understanding. The translation of these ideological-loaded terminologiesis a process and operation consisting of understanding the ideological context, including cultural, historical, and political situations. This will be explained with characteristic Chinese political terminologies and their renderings in English. Second, when the ideology in the source language fails to match with the ideology in the target language, the decisions to highlight or disregard these conflicts are shaped by power relations, political engagement, social context, etc. It thus is necessary to go beyond linguisticanalysis of the context by deciphering ideology in political documents to provide a faithful or equivalent rendering of certain messages. Finally, one of the practical issues is about equivalence in political translation by redefining the notion of faithfulness and retainment of ideological messages in the source language in translations of political texts. To avoid distortion, the translator should be liberated from grip the literal meaning, instead diving into functional meanings of the text.

Keywords: translation, ideology, politics, society

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1895 Tracking of Linarin from the Ethyl Acetate Fraction of Melinjo (Gnetum gnemon L.) Seeds Using Preparative High Performance Liquid Chromatography

Authors: Asep Sukohar, Ramadhan Triyandi, Muhammad Iqbal, Sahidin, Suharyani

Abstract:

Introduction: Resveratrol is a class of bioactive chemicals found in melinjo, which has a wide range of biological actions. The purpose of this study is to determine the linarin content of the melinjo fraksi by using preparative-high-performance liquid chromatography (prep-HPLC). Method: Extraction used the soxhletation method with 96% ethanol solvent. Fractionation used ethyl acetate and ethanol in a ratio of 1:1. Tracing of linarin compound used prep-HPLC with a mobile phase ratio of distilled water: methanol (55: 45, v/v). The presence of linarin was detected using a wavelength of 215 nm. Fourier Transform Infrared (FTIR) was used to identify the functional groups of compound. Result: The retention time required to elute the ethyl acetate fraction was 2.601 minutes. Compound separation identification using Fourier Transform Infrared Spectroscopy - Quest Attenuated Total Reflectance (FTIR - QATR) has a similarity value range with standards from 0 to 1000. The elution results of the ethyl acetate fraction have similar values with the standard compounds linarin (668), resveratrol (578), and catechin (455). Conclusion: Tracing for active compound in the ethyl acetate fraction of Gnetum Gnemon L. using prep-HPLC showed a strong suspicion of the presence of linarin compound.

Keywords: Gnetum gnemon L., linarin, prep-HPLC, fraction ethyl acetate

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1894 Research Trends in Using Virtual Reality for the Analysis and Treatment of Lower-Limb Musculoskeletal Injury of Athletes: A Literature Review

Authors: Hannah K. M. Tang, Muhammad Ateeq, Mark J. Lake, Badr Abdullah, Frederic A. Bezombes

Abstract:

There is little research applying virtual reality (VR) to the treatment of musculoskeletal injury in athletes. This is despite their prevalence, and the implications for physical and psychological health. Nevertheless, developments of wireless VR headsets better facilitate dynamic movement in VR environments (VREs), and more research is expected in this emerging field. This systematic review identified publications that used VR interventions for the analysis or treatment of lower-limb musculoskeletal injury of athletes. It established a search protocol, and through narrative discussion, identified existing trends. Database searches encompassed four term sets: 1) VR systems; 2) musculoskeletal injuries; 3) sporting population; 4) movement outcome analysis. Overall, a total of 126 publications were identified through database searching, and twelve were included in the final analysis and discussion. Many of the studies were pilot and proof of concept work. Seven of the twelve publications were observational studies. However, this may provide preliminary data from which clinical trials will branch. If specified, the focus of the literature was very narrow, with very similar population demographics and injuries. The trends in the literature findings emphasised the role of VR and attentional focus, the strategic manipulation of movement outcomes, and the transfer of skill to the real-world. Causal inferences may have been undermined by flaws, as most studies were limited by the practicality of conducting a two-factor clinical-VR-based study. In conclusion, by assessing the exploratory studies, and combining this with the use of numerous developments, techniques, and tools, a novel application could be established to utilise VR with dynamic movement, for the effective treatment of specific musculoskeletal injuries of athletes.

Keywords: athletes, lower-limb musculoskeletal injury, rehabilitation, return-to-sport, virtual reality

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1893 A Study on Vitalization Factors of Itaewon Commercial Street-Focused on Itaewon-Ro

Authors: Park, Yoon Hong, Wang, Jung Kab, Choi Seong-Won, Kim, Hong Kyu

Abstract:

Itaewon-Ro is a special place where the Seoul Metropolitan city designated as the fist are of tourism, specially with the commercial supremacy that foreigners may like. It is the place that grew with regional specialty. Study on the vitalization factors of commercialist were analyzed on consumer shop choice factor, Physical environment based on commercial supremacy vitalization, Functional side of the road and regional specialty. However, since Itaewon seemed to take great place in the cultural factor, Because of its regional specialty, Research was processed. This study is the analysis on the vitalization of Itaewon commercialist that looked for important factors with AHP analysis on consumers use as commercialist. Based on the field study and preceded study, top three factors were distinguished with physical factor, cultural factor, landscape factor, and thirteen detail contents were found. This study focused on the choice of the consumer and with a consumer-based questionnaire, we analyzed the importance of vitalization factors. Results of the research are shown in the following paragraphs. In the Itaewon commercial market, mostly women in the 20~30s were the main consumers for meeting and hopping. Vitalization category that the consumer thinks it most importantly was 'attraction', 'various businesses', and 'convenience of transportation'. 'Attraction that cannot be seen in other places', Which was chosen as the most important factor was judged that Itaewon holds cultural identity that is shown in the process of development, Instead of showing artificial and physical composition.

Keywords: commercialist, vitalization factor, regional specialty, cultural factor, AHP analysis

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1892 Enhanced Magnetoelastic Response near Morphotropic Phase Boundary in Ferromagnetic Materials: Experimental and Theoretical Analysis

Authors: Murtaza Adil, Sen Yang, Zhou Chao, Song Xiaoping

Abstract:

The morphotropic phase boundary (MPB) recently has attracted constant interest in ferromagnetic systems for obtaining enhanced large magnetoelastic response. In the present study, structural and magnetoelastic properties of MPB involved ferromagnetic Tb1-xGdxFe2 (0≤x≤1) system has been investigated. The change of easy magnetic direction from <111> to <100> with increasing x up MPB composition of x=0.9 is detected by step-scanned [440] synchrotron X-ray diffraction reflections. The Gd substitution for Tb changes the composition for the anisotropy compensation near MPB composition of x=0.9, which was confirmed by the analysis of detailed scanned XRD, magnetization curves and the calculation of the first anisotropy constant K1. The spin configuration diagram accompanied with different crystal structures for Tb1-xGdxFe2 was designed. The calculated first anisotropy constant K1 shows a minimum value at MPB composition of x=0.9. In addition, the large ratio between magnetostriction, and the absolute values of the first anisotropy constant │λS∕K1│ appears at MPB composition, which makes it a potential material for magnetostrictive application. Based on experimental results, a theoretically approach was also proposed to signify that the facilitated magnetization rotation and enhanced magnetoelastic effect near MPB composition are a consequence of the anisotropic flattening of free energy of ferromagnetic crystal. Our work specifies the universal existence of MPB in ferromagnetic materials which is important for substantial improvement of magnetic and magnetostrictive properties and may provide a new route to develop advanced functional materials.

Keywords: free energy, magnetic anisotropy, magnetostriction, morphotropic phase boundary (MPB)

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1891 Role of Energy Storage in Renewable Electricity Systems in The Gird of Ethiopia

Authors: Dawit Abay Tesfamariam

Abstract:

Ethiopia’s Climate- Resilient Green Economy (ECRGE) strategy focuses mainly on generating and proper utilization of renewable energy (RE). Nonetheless, the current electricity generation of the country is dominated by hydropower. The data collected in 2016 by Ethiopian Electric Power (EEP) indicates that the intermittent RE sources from solar and wind energy were only 8 %. On the other hand, the EEP electricity generation plan in 2030 indicates that 36.1 % of the energy generation share will be covered by solar and wind sources. Thus, a case study was initiated to model and compute the balance and consumption of electricity in three different scenarios: 2016, 2025, and 2030 using the EnergyPLAN Model (EPM). Initially, the model was validated using the 2016 annual power-generated data to conduct the EnergyPLAN (EP) analysis for two predictive scenarios. The EP simulation analysis using EPM for 2016 showed that there was no significant excess power generated. Thus, the EPM was applied to analyze the role of energy storage in RE in Ethiopian grid systems. The results of the EP simulation analysis showed there will be excess production of 402 /7963 MW average and maximum, respectively, in 2025. The excess power was in the three rainy months of the year (June, July, and August). The outcome of the model also showed that in the dry seasons of the year, there would be excess power production in the country. Consequently, based on the validated outcomes of EP indicates, there is a good reason to think about other alternatives for the utilization of excess energy and storage of RE. Thus, from the scenarios and model results obtained, it is realistic to infer that if the excess power is utilized with a storage system, it can stabilize the grid system and be exported to support the economy. Therefore, researchers must continue to upgrade the current and upcoming storage system to synchronize with potentials that can be generated from renewable energy.

Keywords: renewable energy, power, storage, wind, energy plan

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1890 Assessing the Gap between the Policies and Existing Living Conditions of Migrant Construction Workers: A Case Study of Vijayawada

Authors: Ayushi Mishra

Abstract:

Migrant construction workers or construction labors are one of the majority of the working population in our urban and rural areas. Even after being the majority, their involvement in the upbringing of the economy is hardly ever documented or recognized. Non-permanent or migrant workers face loads of exploitations and susceptibilities than other informal sector workers in India which in turn has affected the productivity of the labors. The relation of their employment and migration and the links of these dynamics to their housing and other basic needs in the city are mostly unstated. Even the urban planning and housing policies do not make thoughtful provision for them, they forcing them to live in extremely wretched conditions. And even if the policies are made, it frequently happens that they are not implemented. As the issue is very much prevalent in today’s time in India with so many large-scale and labor extensive projects going on, this study focuses on the assessment of the gap between the existing government policies and the current scenario of the construction workers in ongoing projects of Vijayawada, Andhra Pradesh. A few of the policies for construction workers conditions a lot of things, out of which only a few are functional which makes this study to assess the reason behind the unorganized living condition and poor physical, the social and mental health of construction workers of Vijayawada. In present, the dignity of construction labors is compromised every day on construction sites, in terms of work and basic rights which leads to many other problems in future. So to work for the betterment of this community, knowledge on the differences is very much required and hence this study is a little effort to replenish the difference and compare the policies with the existing conditions of construction labors in Vijayawada.

Keywords: construction, labours, policy, productivity

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1889 The Effectiveness of Incidental Physical Activity Interventions Compared to Other Interventions in the Management of People with Low Back Pain: A Systematic Review and Meta-Analysis

Authors: Hosam Alzahrani, Martin Mackey, Emmanuel Stamatakis, Marina B. Pinheiro, Manuela Wicks, Debra Shirley

Abstract:

Objective: To investigate the effectiveness of incidental (non-structured) physical activity interventions compared with other commonly prescribed interventions for the management of people with low back pain (LBP). Methods: We performed a systematic review with meta-analyses of eligible randomized controlled trials obtained by searching Medline, Scopus, CINAHL, EMBASE, and CENTRAL. This review considered trials investigating the effect of incidental physical activity interventions compared to other interventions in people aged 18 years or over, diagnosed with non-specific LBP. Analyses were conducted separately for short-term (≤3 months), intermediate-term (> 3 and < 12 months), and long-term (≥ 12 months), for each outcome. The analyses were conducted using the weighted mean difference (WMD). The overall quality of evidence was assessed using the GRADE system. Meta-analyses were only performed for pain and disability outcomes as there was insufficient data on the other outcomes. Results: For pain, the pooled results did not show any significant effects between the incidental physical activity intervention and other interventions at any time point. For disability, incidental physical activity was not statistically more effective than other interventions at short-term; however, the pooled results favored incidental physical activity at intermediate-term (WMD= -6.05, 95% CI: -10.39 to -1.71, p=0.006) and long-term (WMD= -6.40 95% CI: -11.68 to -1.12, p=0.02) follow-ups among participants with chronic LBP. The overall quality of evidence was rated “moderate quality” based on the GRADE system. Conclusion: The incidental physical activity intervention provided intermediate and long disability relief for people with chronic LBP, although this improvement was small and not likely to be clinically important.

Keywords: physical activity, incidental, low back pain, systematic review, meta-analysis

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1888 Designing and Using a 3-D Printed Dynamic Upper Extremity Orthosis (DUEO) with Children with Cerebral Palsy and Severe Upper Extremity Involvement

Authors: Justin Lee, Siraj Shaikh, Alice Chu MD

Abstract:

Children with cerebral palsy (CP) commonly present with upper extremity impairment, affecting one or both extremities, and are classified using the Manual Ability Classification Scale (MACS). The MACS defines bimanual hand abilities for children ages 4-18 years in everyday tasks and is a gradient scale, with I being nearly normal and V requiring total assistance. Children with more severe upper extremity impairment (MACS III-V) are often underrepresented, and relatively few effective therapies have been identified for these patients. Current orthoses are static and are only meant to prevent the progression of contractures in these patients. Other limitations include cost, comfort, accessibility, and longevity of the orthoses. Taking advantage of advances in 3D printing technology, we have created a highly customizable upper extremity orthotic that can be produced at a low cost. Iterations in our design have resulted in an orthotic that is custom fit to the patient based on scans of their arm, made of rigid polymer when needed to provide support, flexible material where appropriate to allow for comfort, and designed with a mechanical pulley system to allow for some functional use of the arm while in the orthotic. Preliminary data has shown that our orthotic can be built at a fraction of the cost of current orthoses and provide clinically significant improvement in assisting hand assessment (AHA) and pediatric quality of life scores (PedsQL).

Keywords: upper extremity orthosis, upper extremity, orthosis, 3-D printing, cerebral palsy, occupational therapy, spasticity, customizable

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1887 Clinical Relevance of TMPRSS2-ERG Fusion Marker for Prostate Cancer

Authors: Shalu Jain, Anju Bansal, Anup Kumar, Sunita Saxena

Abstract:

Objectives: The novel TMPRSS2:ERG gene fusion is a common somatic event in prostate cancer that in some studies is linked with a more aggressive disease phenotype. Thus, this study aims to determine whether clinical variables are associated with the presence of TMPRSS2:ERG-fusion gene transcript in Indian patients of prostate cancer. Methods: We evaluated the clinical variables with presence and absence of TMPRSS2:ERG gene fusion in prostate cancer and BPH association of clinical patients. Patients referred for prostate biopsy because of abnormal DRE or/and elevated sPSA were enrolled for this prospective clinical study. TMPRSS2:ERG mRNA copies in samples were quantified using a Taqman chemistry by real time PCR assay in prostate biopsy samples (N=42). The T2:ERG assay detects the gene fusion mRNA isoform TMPRSS2 exon1 to ERG exon4. Results: Histopathology report has confirmed 25 cases as prostate cancer adenocarcinoma (PCa) and 17 patients as benign prostate hyperplasia (BPH). Out of 25 PCa cases, 16 (64%) were T2: ERG fusion positive. All 17 BPH controls were fusion negative. The T2:ERG fusion transcript was exclusively specific for prostate cancer as no case of BPH was detected having T2:ERG fusion, showing 100% specificity. The positive predictive value of fusion marker for prostate cancer is thus 100% and the negative predictive value is 65.3%. The T2:ERG fusion marker is significantly associated with clinical variables like no. of positive cores in prostate biopsy, Gleason score, serum PSA, perineural invasion, perivascular invasion and periprostatic fat involvement. Conclusions: Prostate cancer is a heterogeneous disease that may be defined by molecular subtypes such as the TMPRSS2:ERG fusion. In the present prospective study, the T2:ERG quantitative assay demonstrated high specificity for predicting biopsy outcome; sensitivity was similar to the prevalence of T2:ERG gene fusions in prostate tumors. These data suggest that further improvement in diagnostic accuracy could be achieved using a nomogram that combines T2:ERG with other markers and risk factors for prostate cancer.

Keywords: prostate cancer, genetic rearrangement, TMPRSS2:ERG fusion, clinical variables

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1886 Language Services as a Means of Language Repository for Tuition Support and Facilitation of Learning in Institution of Higher Learning

Authors: Mzamani Aaron Mabasa

Abstract:

The research study examines the reality that the Language Services Directorate can be considered a language repository hub. The study postulates that multilingual education guided by language policy implementation can improve student performance and pass rate. Various documents in the form of style guides, glossaries and tutorial letters may be used to enable students to understand complex words, sentences, phrases and paragraphs when technical vocabularies are used. This paper addresses the way in which quality assurance can transform South African official languages, including Sign Language, as mandated by the Language Policy for Higher Education. The paper further emphasizes that Language Services is unique in the sense that it involves all South African officials as tools for student support and facilitation of learning. This is in line with the Constitution of the Republic of South Africa (1996) and the Unisa Language Policy of 2023, which declares the status, parity and esteem of these official languages regarding usage in formal function domains, namely education, economy, social and politics. The aim of this paper is to ensure that quality assurance is ultimately accomplished in terms of teaching and learning standards. Eventually, all South African languages can be used for official domains to achieve functional multilingualism. This paper furthermore points out that content analysis as a research instrument as far as a qualitative approach is concerned may be used as a data collection technique.

Keywords: repository, multilingualism, policy, education

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1885 Family Caregiver Transitions and Health in Old Age: A Longitudinal Perspective

Authors: Cecilia Fagerstrom, Solve Elmstahl, Lena S. Wranker

Abstract:

The conditions of increased morbidity in an aging population cause the need for family care to become more common at an advanced age. The role of family caregivers may well last for a long time but may also change over time, from being caregivers to being non-caregivers or vice versa. Although demands associated with family caring change as individuals enter into, engage with, and exit from this role, the evidence regarding the impact of family caregiving transitions on the health of older carers is still limited. This study comprised individuals (n=2294, 60+years) from the southern part of Sweden included in the project Swedish National study of Aging and Care. Caregiving transitions are discussed in the categories: enter, exit, and continuing during a six-year period. Individuals who exited caregiving during the time were older than those who continued or entered into the role of caregiving. At the six-year follow-up, caregivers who were continuing or had exited caregiving were more often worried about their own health compared to baseline. Resembling findings were not found in those who entered caregiving. Family caregiving transitions of exiting, entering or continuing had no effect on the individuals’ functional, physical and mental health expect for participants who entered in caregiving. For them, entering the role of family caregiving was associated with an improvement in physical health during the six years follow up period. Conclusion: Although the health impact of different caregiving transitions in late life does not differ, individual conditions and health at baseline are important parameters to take into consideration to improve long-term health in family caregivers.

Keywords: family caregiving, health, old age, transition

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1884 Excision and Reconstruction of a Hypertrophic and Functional Bleb with Bovine Pericardium (Tutopatch®) and Amniotic Membrane: A Case Report

Authors: Blanca Fatela Cantillo, Silvia Iglesias Cerrato, Guadalupe Garrido Ceca

Abstract:

Purpose: Bleb dysfunction is a late complication following glaucoma filtration surgery. We describe our surgical technique for excision and reconstruction of a hypertrophic bleb complication using bovine pericardium patch graft (Tutopatch®) and amniotic membrane. Material and methods: The case report presents a hypertrophic bleb over the cornea with good intraocular pressure control. The hanging bleb without leak caused dysesthesia and high irregular astigmatism. Bleb reconstruction involved the excision of corneal fibrous material and avascular conjunctiva, preserving the original scleral and tennon. Bovine pericardium patch graft (Tutopatch®) was sited over these with fixed sutures, reinforcing the underlying scleral, and the conjunctiva advanced. The superior epithelium corneal defect was covered using an amniotic membrane. Conclusion: Repair of bleb dysfunction with varied techniques has been reported, including conjunctival advancement, use of scleral patch graft, dural patch graft, or pericardium. Additional use of amniotic membrane promotes epithelialization and exhibits anti-fibrotic and anti-inflammatory features. Reconstruction with bovine pericardium patch graft and amniotic membrane resulted in pain relief, visual rehabilitation, and good aesthetic results, with preservation of bleb function.

Keywords: reconstruction, hypertrophic bleb, bovine pericardium, amniotic membrane, dysesthesia of the bleb

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1883 Grammatical Forms and Functions in Selected Political Interviews of Nigerian Presidential Aspirants in 2015 General Election

Authors: Temitope Abiodun Balogun

Abstract:

Political interviews are one of the ways by which political office-seekers in Nigeria sell themselves to the electorates. Extant studies have examined the discourse of political interviews from conversational, philosophical, rhetorical, stylistic and pragmatic perspectives with insufficient attention paid to grammatical forms and communicative intentions of the interviews granted by the two presidential aspirants in the 2015 Nigerian general election. This study fills this scholarly gap to unmask their grammatical forms and communicative styles, intention and credibility. The paper adopts Halliday’s Systemic Functional Grammar, specifically interpersonal function coupled with Searle’s Model of Speech Acts Theory as a theoretical framework. A total of six interviews granted by the two presidential aspirants in media serve as the source of data. It is discovered that, in most cases, politicians’ communicative intention is to “pull-down” their political opponents. While declarative and interrogatives are simple, direct and straightforward, the intention is to condemn, lambast and castigate their opponents. This communicative style does not allow the general populace to decipher the political manifestoes of the political aspirants and the party they represent. The paper recommends that before Nigeria can boast of any sustainable growth and development, there is the need for her political office-seekers to adopt effective communication strategies and styles to unveil their intention and manifestoes so that electorates can evaluate their performance after their tenure of office.

Keywords: general election, grammatical forms and function, political interviews, presidential aspirants

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1882 A Clinical Study of Correlation between Pterygium and Dry Eye

Authors: Megha Ramnik Kotecha

Abstract:

To study whether there is any clinical correlation between pterygium and dry eye and to evaluate the status of tear film in patients with pterygium. Methods: 100 eyes with pterygium were compared with 100 control eyes without pterygium. Patients between 20 – 70 years were included in the study. Detailed history was taken and Schirmer’s test and TBUT were performed on all to evaluate the status of dry eye. Schirmer’s test ˂10 mm and TBUT ˂10 seconds was considered abnormal. Results: Maximum number (52) of patients affected with dry eye in both the groups were in the age group 31-40 years which statistically showed age as a significant factor of association for both pterygium and dry eye (P<0.01).Schirmer’s test was slightly reduced in patients with pterygium(18.73±5.69 mm). TBUT was significantly reduced in the case group (12.26±2.24sec).TBUT decreased maximally in 51-60 yrs age group (13.00±2.77sec) with pterygium showing a tear film unstability. On comparision of pterygia and controls with normal and abnormal tear film, Odd’s Ratio was 1.14 showing risk of dry eye in pterygia patients to be 1.14 times higher than controls. Conclusion: Whether tear dysfunction is a precursor to pterygium growth or pterygium causes tear dysfunction is still not clear. Research and clinical evidence, however, suggest that there is a relationship between the two. This study is, therefore, undertaken to investigate the correlation between pterygium and dry eye. The patients with pterygia were compared with normals to evaluate their status regarding dryness. A close relationship exists between ocular irritation symptoms and functional evidence of tear instability. Schirmer’s test and TBUT should routinely be used in the outpatient department to diagnose dry eye in patients with pterygium and these patients should be promptly treated to prevent any sight threatening complications.

Keywords: dry eye, pterygium, Schirmer's test, tear break up time (TBUT)

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1881 The Rational Design of Original Anticancer Agents Using Computational Approach

Authors: Majid Farsadrooh, Mehran Feizi-Dehnayebi

Abstract:

Serum albumin is the most abundant protein that is present in the circulatory system of a wide variety of organisms. Although it is a significant macromolecule, it can contribute to osmotic blood pressure and also, plays a superior role in drug disposition and efficiency. Molecular docking simulation can improve in silico drug design and discovery procedures to propound a lead compound and develop it from the discovery step to the clinic. In this study, the molecular docking simulation was applied to select a lead molecule through an investigation of the interaction of the two anticancer drugs (Alitretinoin and Abemaciclib) with Human Serum Albumin (HSA). Then, a series of new compounds (a-e) were suggested using lead molecule modification. Density functional theory (DFT) including MEP map and HOMO-LUMO analysis were used for the newly proposed compounds to predict the reactivity zones on the molecules, stability, and chemical reactivity. DFT calculation illustrated that these new compounds were stable. The estimated binding free energy (ΔG) values for a-e compounds were obtained as -5.78, -5.81, -5.95, -5,98, and -6.11 kcal/mol, respectively. Finally, the pharmaceutical properties and toxicity of these new compounds were estimated through OSIRIS DataWarrior software. The results indicated no risk of tumorigenic, irritant, or reproductive effects and mutagenicity for compounds d and e. As a result, compounds d and e, could be selected for further study as potential therapeutic candidates. Moreover, employing molecular docking simulation with the prediction of pharmaceutical properties helps to discover new potential drug compounds.

Keywords: drug design, anticancer, computational studies, DFT analysis

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