Search results for: pocket
94 Impact of Out-Of-Pocket Payments on Health Care Finance and Access to Health Care Services: The Case of Health Transformation Program in Turkey
Authors: Bengi Demirci
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Out-of-pocket payments have become one of the common models adopted by health care reforms all over the world, and they have serious implications for not only the financial set-up of the health care systems in question but also for the people involved in terms of their access to the health care services provided. On the one hand, out-of-pocket payments are used in raising resources for the finance of the health care system and in decreasing non-essential health care expenses by having a deterrent role on the patients. On the other hand, out-of-pocket payment model causes regressive distribution effect by putting more burdens on the lower income groups and making them refrain from using health care services. Being a relatively incipient country having adopted the out-of-pocket payment model within the context of its Health Transformation Program which has been ongoing since the early 2000s, Turkey provides a good case for re-evaluating the pros and cons of this model in order not to sacrifice equality in access to health care for raising revenue for health care finance and vice versa. Therefore this study aims at analyzing the impact of out-of-pocket payments on the health finance system itself and on the patients’ access to healthcare services in Turkey where out-of-pocket payment model has been in use for a while. In so doing, data showing the revenue obtained from out-of-pocket payments and their share in health care finance are analyzed. In addition to this, data showing the change in the amount of expenditure made by patients on health care services after the adoption of out-of-pocket payments and the change in the use of various health care services in the meanwhile are examined. It is important for the incipient countries like Turkey to be careful in striking the right balance between the objective of cost efficiency and that of equality in accessing health care services while adopting the out-of-pocket payment model.Keywords: health care access, health care finance, health reform, out-of-pocket payments
Procedia PDF Downloads 37293 A Study on the Strategy of Pocket Park in the Renewal of Old City in China
Authors: Xian Chen
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In recent years, the tendency that the decline of material and social vitality of old city in China becomes more and more serious. Nowadays, transformation and renewal of the old city have become a hot topic in urban research. The traditional mode of large-scale promotion has been criticized. Thus, exploration of new ways to update the city turns to be a necessity on the way of sustainable urban development. Pocket Park is a small city open space, its location choose is based on abandoned or idle lands on urban structure, is scattered or hidden in corner of the urban. It has a great significance on improving the old city environment. Based on the theory of ‘pocket park’, this paper summarizes the successful experience of domestic and foreign practice, and discusses the update strategies which are suitable for China's national conditions according to the characteristics and predicament of the old city in China. The main methods and results are as follows: 1)Based on the conception of ‘pocket park’, though describing the research status in domestic and foreign, summarizing the experience which is worth learning and existing problems. 2) From the analysis of ‘pocket park’ function, general design principles and types of the deep-seated difficulties in renewal the old city and the possibility of the application of ‘pocket park’,the varied implementation of ‘pocket park’ form are established, and application value in the old city renewal are summed up. 3) It can’t be denied that pocket park plays an irreplaceable role in solving the recession and renewing the vitality of the old city. Anymore, It is recommended to develop corresponding supportive development policies.Keywords: sustainable development, strategy, old city renewal, pocket park
Procedia PDF Downloads 35092 Patients' Out-Of-Pocket Expenses-Effectiveness Analysis of Presurgical Teledermatology
Authors: Felipa De Mello-Sampayo
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Background: The aim of this study is to undertake, from a patient perspective, an economic analysis of presurgical teledermatology, comparing it with a conventional referral system. Store-and-forward teledermatology allows surgical planning, saving both time and number of visits involving travel, thereby reducing patients’ out-of-pocket expenses, i.e., costs that patients incur when traveling to and from health providers for treatment, visits’ fees, and the opportunity cost of time spent in visits. Method: Patients’ out-of-pocket expenses-effectiveness of presurgical teledermatology were analyzed in the setting of a public hospital during two years. The mean delay in surgery was used to measure effectiveness. The teledermatology network covering the area served by the Hospital Garcia da Horta (HGO), Portugal, linked the primary care centers of 24 health districts with the hospital’s dermatology department. The patients’ opportunity cost of visits, travel costs, and visits’ fee of each presurgical modality (teledermatology and conventional referral), the cost ratio between the most and least expensive alternative, and the incremental cost-effectiveness ratio were calculated from initial primary care visit until surgical intervention. Two groups of patients: those with squamous cell carcinoma and those with basal cell carcinoma were distinguished in order to compare the effectiveness according to the dermatoses. Results: From a patient perspective, the conventional system was 2.15 times more expensive than presurgical teledermatology. Teledermatology had an incremental out-of-pocket expenses-effectiveness ratio of €1.22 per patient and per day of delay avoided. This saving was greater in patients with squamous cell carcinoma than in patients with basal cell carcinoma. Conclusion: From a patient economic perspective, teledermatology used for presurgical planning and preparation is the dominant strategy in terms of out-of-pocket expenses-effectiveness than the conventional referral system, especially for patients with severe dermatoses.Keywords: economic analysis, out-of-pocket expenses, opportunity cost, teledermatology, waiting time
Procedia PDF Downloads 14091 Numerical Prediction of Wall Eroded Area by Cavitation
Authors: Ridha Zgolli, Ahmed Belhaj, Maroua Ennouri
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This study presents a new method to predict cavitation area that may be eroded. It is based on the post-treatment of URANS simulations in cavitant flows. The most RANS calculations with incompressible consideration are based on cavitation model using mixture fluid with density (ρm) calculated as a function of liquid density (ρliq), vapour or gas density (ρvap) and vapour or gas volume fraction α (ρm = αρvap + (1-α) ρliq). The calculations are performed on hydrofoil geometries and compared with experimental works concerning flows characteristics (size of pocket, pressure, velocity). We present here the used cavitation model and the approach followed to evaluate the value of α fixing the shape of pocket around wall before collapsing.Keywords: flows, CFD, cavitation, erosion
Procedia PDF Downloads 33890 Role of Process Parameters on Pocket Milling with Abrasive Water Jet Machining Technique
Authors: T. V. K. Gupta, J. Ramkumar, Puneet Tandon, N. S. Vyas
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Abrasive Water Jet Machining (AWJM) is an unconventional machining process well known for machining hard to cut materials. The primary research focus on the process was for through cutting and a very limited literature is available on pocket milling using AWJM. The present work is an attempt to use this process for milling applications considering a set of various process parameters. Four different input parameters, which were considered by researchers for part separation, are selected for the above application i.e. abrasive size, flow rate, standoff distance, and traverse speed. Pockets of definite size are machined to investigate surface roughness, material removal rate, and pocket depth. Based on the data available through experiments on SS304 material, it is observed that higher traverse speeds gives a better finish because of reduction in the particle energy density and lower depth is also observed. Increase in the standoff distance and abrasive flow rate reduces the rate of material removal as the jet loses its focus and occurrence of collisions within the particles. ANOVA for individual output parameter has been studied to know the significant process parameters.Keywords: abrasive flow rate, surface finish, abrasive size, standoff distance, traverse speed
Procedia PDF Downloads 30489 Analyzing the Association between Physical Activity and Sleep Quality in College Students: Cross-Sectional Study
Authors: Fildzah Badzlina, Mega Puspa Sari
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To rest the body after a full day of activities, the body needs sleep. During sleep, the body's response to external stimuli will be reduced and relatively inactive so that it is used to optimize the body's biological functions that cannot be done when awake. College students often experience poor sleep quality because of the dense activities carried out during the day. In addition, the level of physical activity of college students is also relatively low. Based on previous research, college students who have low physical activity have poor sleep quality. Therefore, the purpose of this study was to determine the relationship between physical activity and sleep quality in college students of the University of Muhammadiyah Prof. Dr. Hamka. This study used a cross-sectional research design with 107 respondents as research subjects. Samples were taken using the purposive sampling technique. The data was taken using a google form which was distributed to all college students in September 2021. The statistical test used was Chi-square. The results of this study showed that 85 (79.4%) college students experienced poor sleep quality during the Covid-19 Pandemic Period. Most respondents were 96 women (89.7%) and 32.7% (35 people) aged 20 years. In the pocket money category, most college students (71%) got pocket money less than 500.000 rupiahs per month. A total of 52 respondents (48.6%) had a moderate level of physical activity category. Poor sleep quality was more common in male students (90.9%) compared to female students (78.1%) (p>0.05). In the group with poor sleep quality, 88.9% of students were categorized in Rp. 500.001 to Rp. 1.000.000 for pocket money, 80.3% of students included in the category Rp. 500.000 or less, and 61.5% of students are included in the category of Rp. 1.000.000 or more. Poor sleep quality was more common among students in the age category 20 years (84.1%), compared to students in the age category > 20 years (71.1%). For the level of physical activity in the poor sleep quality group, 87% were included in the category of heavy physical activity, 82.7% included in the moderate level of physical activity, and 68.8% included in the category of low-level physical activity. There was no significant relationship between gender, pocket money, age, and physical activity with sleep quality (p>0.05).Keywords: college students, physical activity, sleep quality, university students
Procedia PDF Downloads 14088 Effect of Salvadora Persica Gel on Clinical and Microbiological Parameters of Chronic Periodontitis
Authors: Tahira Hyder, Saima Quraeshi, Zohaib Akram
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Salvadora Persica (SP) is known to have anti-inflammatory, antioxidant, anti-coagulant and anti-bacterial properties that may provide therapeutic benefits in the treatment of chronic periodontitis (CP). The current clinical trial was designed to investigate the clinical and anti-microbial effects of SP gel as an adjunct to scaling and root planning (SRP) in subjects with generalized CP. Sixty-six subjects with CP were randomized allocated into two groups: SRP + SP gel (test group) and SRP only (control group). Clinical parameters (periodontal pocket depth, gingival recession, clinical attachment level, bleeding score and plaque score) were recorded at baseline before SRP and at 6 weeks. At baseline and 6 weeks subgingival plaque samples were collected and periodontopathogen Porphyromonas Gingivalis (Pg) quantified using Real-time Polymerase Chain Reaction (RT-PCR). Both therapies reduced the mean periodontal pocket depth (PPD), plaque score (PS) and bleeding score (BOP) and improved the mean clinical attachment level (CAL) between baseline and 6 weeks. In subjects receiving adjunctive SP gel a statistically significant improvement was observed in BOP at follow-up compared to control group (15.01±3.47% and 22.81±6.81% respectively, p=0.001), while there was no statistically significant difference in periodontal pocket depth, gingival recession, clinical attachment level and plaque score between both groups. The test group displayed significantly greater Pg reduction compared to the control group after 6 weeks. The current study establishes that local delivery of SP gel into periodontal pocket in CP stimulated a significant reduction in bacteria Pg level and an improvement in gingival health, as evident from a reduced bleeding score, when used as an adjunct to SRP.Keywords: miswak, scaling and root planing, porphyromonas gingivalis, chronic periodontitis
Procedia PDF Downloads 8787 Discovery of New Inhibitors for Colorectal Cancer Treatment
Authors: Kai-Cheng Hsu, Tzu-Ying Sung, Jinn-Moon Yang
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Colorectal cancer (CRC) is one of the main causes of cancer death in the world. Although several drugs have been developed to treat colorectal cancer, such as Regorafenib and 5-FU, their efficacy is often limited by the development of drug resistance. Therefore, development of new drugs with new scaffolds is necessary to treat CRC. Here, we used site-moiety maps to identify inhibitors against PIM1, LIMK1, SRC, and mTOR, which are often overexpressed in CRC. A site-moiety map represents physicochemical properties and moiety preferences of a binding site through anchors. An anchor contains three elements: (1) conserved interacting residues of a binding pocket; (2) moiety preference of the binding pocket; and (3) the type (e.g., hydrogen-bonding or van der Waals interactions) of interaction between the moieties and the binding pocket. Then, we performed a structure-based virtual screening of ~260,000 compounds and selected compound candidates with high site-moiety map scores for bioassays. Among these candidates, compound 1 and compound 2 inhibited the growth of CRC cells with IC50 values of <10 μM. The experimental result of enzyme-based assays indicated that compound 1 is a dual inhibitor against PIM1 (IC50 6 μM) and LIMK1(IC50 11 μM). Compound 2 was predicted as a SRC inhibitor and will be further validated. The compounds inhibited different protein targets compared to the current drugs. We believe that the compounds provide a starting point to design new drugs for CRC treatment.Keywords: colorectal cancer, drug discovery, site-moiety map, virtual screening, PIM1, LIMK1
Procedia PDF Downloads 24686 Out of Pocket Costs for Patients with Tuberculosis in Colombia: Evidence from Three Metropolitan Areas
Authors: Jose Hernandez, Lina Martínez, Gustavo Gonzalez, Carlos Lázaro, Diana Castrillon, Jonathan Cardona, Laura Mejía, Yina Sanchez, Luisa Ochoa, Evert Jimenez
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Objectives: Economic analyses of tuberculosis control interventions are usually focused on the payer’s perspective. To assess the overall economic impact of the disease, out-of-pocket and indirect costs are also required. This research is aimed to estimate overall economic impact under DOTS-strategy (Directly Observed Therapy Short Course). Methods: A cross-sectional survey of 91 adult tuberculosis patients in treatment for at least two months was conducted from the society perspective. A standardized questionnaire was used in three different cities of Colombia: Medellin (poverty is 17.7%), Monteria (poverty is 36.9%) and Quibdó (poverty is 51.2%). Costs were converted to 2013 USD and categorized into two periods: diagnostics phase and treatment. Results: The median cost during diagnostics was 13$ (±SD 9.5). The median monthly patient out-of-pocket costs during treatment were 32$ (±SD 6.8), equivalent to 17% of patient’s median monthly income, estimated in 186$ (±SD 23). Costs recorded in Medellin were 47$ in Monteria was 18$ and in Quibdó was 13$. Conclusion: Patient costs under DOTS strategy are high even when services are provided free of charge. The creation or strengthening of community-based treatment supervisors could greatly impact costs of tuberculosis and lower drop-outs.Keywords: tuberculosis, costs and cost analysis, health promotion, Colombia
Procedia PDF Downloads 36785 Sustainability of Healthcare Insurance in India: A Review of Health Insurance Scheme Launched by States in India
Authors: Mohd Zuhair, Ram Babu Roy
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This paper presents an overview of the accessibility, design, and functioning of health insurance plans launched by state governments in India. In recent years, the governments of several states in India have come forward to provide health insurance coverage for the low-income group and rural population to reduce the out of pocket expenditure (OPE) on healthcare. Different health insurance schemes have different structures and offerings which differ in the different demographic factors. This study will portray a comparative analysis of the various health insurance schemes by analyzing different offerings and finance generation of the schemes. The comparative analysis will explain the lesson to be learned from these schemes and extend the existing knowledge of the health insurance in India. This would help in recognizing tension between various drivers and identifying issues pertaining to the sustainability of health insurance schemes in India.Keywords: health insurance, out of pocket expenditure, universal healthcare, sustainability
Procedia PDF Downloads 23884 Catastrophic Spending on Health: A Determinant of Access to Health Care by Migrant Slum Population
Authors: Saira Mehnaz, Ali Jafar Abedi, Shazia Farooq Fazli, Sakeena Mushfiq, Zulfia Khan, M. Athar Ansari
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Introduction: Public health spending is a necessity in an underdeveloped country like India. The people are already suffering from poverty and that clubbed with out of pocket expenditure leads them to a very catastrophic situation, reducing the overall access to healthcare. Objectives: This study was designed to determine the usual source of medical care opted, the illness pattern, the expenditure incurred on illness and its source of procurement by the study population. It also intended to assess this expenditure as a determinant of access to health care. Methodology: Cities like Aligarh, which are classified as B grade cities in India are thought to be ripe sites for getting livelihood and hence are almost half filled with migrants living in urban slums. A cross sectional study was done to study the newer slum pockets. 3409 households with a population of 16,978 were studied with the help of pretested questionnaire; SPSS 20 was used for statistical analysis. Results and Conclusions: In our study, we found that almost all the households suffered from catastrophic health expenditure. The study population, which was already vulnerable owing to their low socio-economic and migrant status was further being forced with into poverty and indebtedness on account of expenditure on illness. This lead to a significant decrease in access to health. National health financing systems should be designed to protect households from financial catastrophe, by reducing out-of-pocket spending.Keywords: access to healthcare, catastrophic health expenditure, new urban slums, out of pocket expenditure
Procedia PDF Downloads 20783 Bayesian Variable Selection in Quantile Regression with Application to the Health and Retirement Study
Authors: Priya Kedia, Kiranmoy Das
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There is a rich literature on variable selection in regression setting. However, most of these methods assume normality for the response variable under consideration for implementing the methodology and establishing the statistical properties of the estimates. In many real applications, the distribution for the response variable may be non-Gaussian, and one might be interested in finding the best subset of covariates at some predetermined quantile level. We develop dynamic Bayesian approach for variable selection in quantile regression framework. We use a zero-inflated mixture prior for the regression coefficients, and consider the asymmetric Laplace distribution for the response variable for modeling different quantiles of its distribution. An efficient Gibbs sampler is developed for our computation. Our proposed approach is assessed through extensive simulation studies, and real application of the proposed approach is also illustrated. We consider the data from health and retirement study conducted by the University of Michigan, and select the important predictors when the outcome of interest is out-of-pocket medical cost, which is considered as an important measure for financial risk. Our analysis finds important predictors at different quantiles of the outcome, and thus enhance our understanding on the effects of different predictors on the out-of-pocket medical cost.Keywords: variable selection, quantile regression, Gibbs sampler, asymmetric Laplace distribution
Procedia PDF Downloads 15682 An In-silico Pharmacophore-Based Anti-Viral Drug Development for Hepatitis C Virus
Authors: Romasa Qasim, G. M. Sayedur Rahman, Nahid Hasan, M. Shazzad Hosain
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Millions of people worldwide suffer from Hepatitis C, one of the fatal diseases. Interferon (IFN) and ribavirin are the available treatments for patients with Hepatitis C, but these treatments have their own side-effects. Our research focused on the development of an orally taken small molecule drug targeting the proteins in Hepatitis C Virus (HCV), which has lesser side effects. Our current study aims to the Pharmacophore based drug development of a specific small molecule anti-viral drug for Hepatitis C Virus (HCV). Drug designing using lab experimentation is not only costly but also it takes a lot of time to conduct such experimentation. Instead in this in silico study, we have used computer-aided techniques to propose a Pharmacophore-based anti-viral drug specific for the protein domains of the polyprotein present in the Hepatitis C Virus. This study has used homology modeling and ab initio modeling for protein 3D structure generation followed by pocket identification in the proteins. Drug-able ligands for the pockets were designed using de novo drug design method. For ligand design, pocket geometry is taken into account. Out of several generated ligands, a new Pharmacophore is proposed, specific for each of the protein domains of HCV.Keywords: pharmacophore-based drug design, anti-viral drug, in-silico drug design, Hepatitis C virus (HCV)
Procedia PDF Downloads 27181 A Measurement and Motor Control System for Free Throw Shots in Basketball Using Gyroscope Sensor
Authors: Niloofar Zebarjad
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This research aims at finding a tool to provide basketball players with real-time audio feedback on their shooting form in free throw shots. Free throws played a pivotal role in taking the lead in fierce competitions. The major problem in performing an accurate free throw seems to be improper training. Since the arm movement during the free throw shot is complex, the coach or the athlete might miss the movement details during practice. Hence, there is a necessity to create a system that measures arm movements' critical characteristics and control for improper kinematics. The proposed setup in this study quantifies arm kinematics and provides real-time feedback as an audio signal consisting of a gyroscope sensor. Spatial shoulder angle data are transmitted in a mobile application in real-time and can be saved and processed for statistical and analysis purposes. The proposed system is easy to use, inexpensive, portable, and real-time applicable. Objectives: This research aims to modify and control the free throw using audio feedback and determine if and to what extent the new setup reduces errors in arm formations during throws and finally assesses the successful throw rate. Methods: One group of elite basketball athletes and two novice athletes (control and study group) participated in this study. Each group contains 5 participants being studied in three separate sessions over a week. Results: Empirical results showed enhancements in the free throw shooting style, shot pocket (SP), and locked position (LP). The mean values of shoulder angle were controlled on 25° and 45° for SP and LP, respectively, recommended by valid FIBA references. Conclusion: Throughout the experiments, the system helped correct and control the shoulder angles toward the targeted pattern of shot pocket (SP) and locked position (LP). According to the desired results for arm motion, adding another sensor to measure and control the elbow angle is recommended.Keywords: audio-feedback, basketball, free-throw, locked-position, motor-control, shot-pocket
Procedia PDF Downloads 29480 The First Trocar Placement After Multiple Open Abdominal Surgeries in Children: A Preliminary Report
Authors: Öykü Barutçu, Mehmet Özgür Kuzdan
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Aim: Laparoscopy is very risky in patients undergoing, multiple open abdominal surgeries. The aim of this study, to define a safe method for the first trocar placement in children with a history of multiple open abdominal surgeries. Methods: Children who underwent laparoscopic surgery between March 2019 and April 2020 with a history of three or more open abdominal surgeries were included in the retrospective study. Patient information was obtained from the hospital automation system. Ultrasonography was used to determine the location of adhesions preoperatively. The first trocar was placed according to ultrasonography findings, using the Hasson technique to create an air pocket with finger dissection. The patient's preoperative, perioperative, and postoperative findings are reported. Results: A total of 10 patients were included in the study. The median number of operations before laparoscopy was three. The most common site for the first trocar entry was Palmer's point (40%). No mortality or morbidity was observed amongst any patients. The average number of adhesions detected by USG and observed on laparoscopy were significantly positively correlated. Conclusion: In children with a history of multiple abdominal surgeries, abdominal wall ultrasonography for visualization of adhesions and finger dissection for the formation of an air pocket appears to be a safe method for the first trocar insertion.Keywords: abdominal wall, child, laparoscopy, ultrasonography
Procedia PDF Downloads 11179 Mobile Schooling for the Most Vulnerable Children on the Street: An Innovation
Authors: Md. Shakhawat Ullah Chowdhury
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Mobile school is an innovative methodology in non-formal education to increase access to education for children during conflict through theatre for education for appropriate basic education to children during conflict. The continuous exposure to harsh environments and the nature of the lifestyles of children in conflict make them vulnerable. However, the mobile school initiative takes into consideration the mobile lifestyle of children in conflict. Schools are provided considering the pocket area of the street children with portable chalkboards, tin of books and materials as communities move. Teaching is multi-grade to ensure all children in the community benefit. The established mobile schools, while focused on basic literacy and numeracy skills according to traditions of the communities. The school teachers are selected by the community and trained by a theatre activist. These teachers continue to live and move with the community and provide continuous education for children in conflict. The model proposed a holistic team work to deliver education focused services to the street children’s pocket area where the team is mobile. The team consists of three members –an educator (theatre worker), a psychological counsellor and paramedics. The mobile team is responsible to educate street children and also play dramas which specially produce on the basis of national curriculum and awareness issues for street children. Children enjoy play and learn about life skills and basic literacy and numeracy skills which may be a pillar of humanitarian aid during conflict.Keywords: vulnerable, children in conflict, mobile schooling, child-friendly
Procedia PDF Downloads 43378 The Clinical Use of Ahmed Valve Implant as an Aqueous Shunt for Control of Uveitic Glaucoma in Dogs
Authors: Khaled M. Ali, M. A. Abdel-Hamid, Ayman A. Mostafa
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Objective: Safety and efficacy of Ahmed glaucoma valve implantation for the management of uveitis induced glaucoma evaluated on the five dogs with uncontrollable glaucoma. Materials and Methods: Ahmed Glaucoma Valve (AGV®; New World Medical, Rancho Cucamonga, CA, USA) is a flow restrictive, non-obstructive self-regulating valve system. Preoperative ocular evaluation included direct ophthalmoscopy and measurement of the intraocular pressure (IOP). The implant was examined and primed prior to implantation. The selected site of the valve implantation was the superior quadrant between the superior and lateral rectus muscles. A fornix-based incision was made through the conjunectiva and Tenon’s capsule. A pocket is formed by blunt dissection of Tenon’s capsule from the episclera. The body of the implant was inserted into the pocket with the leading edge of the device around 8-10 mm from the limbus. Results: No post operative complications were detected in the operated eyes except a persistent corneal edema occupied the upper half of the cornea in one case. Hyphaema was very mild and seen only in two cases which resolved quickly two days after surgery. Endoscopical evaluation for the operated eyes revealed a normal ocular fundus with clearly visible optic papilla, tapetum and retinal blood vessels. No evidence of hemorrhage, infection, adhesions or retinal abnormalities was detected. Conclusion: Ahmed glaucoma valve is safe and effective implant for treatment of uveitic glaucoma in dogs.Keywords: Ahmed valve, endoscopy, glaucoma, ocular fundus
Procedia PDF Downloads 58777 Totally Implantable Venous Access Device for Long Term Parenteral Nutrition in a Patient with High Output Enterocutaneous Fistula Due to Advanced Malignancy
Authors: Puneet Goyal, Aarti Agarwal
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Background and Objective: Nutritional support is an integral part of palliative care of advanced non-resectable abdominal malignancy patients, though is frequently neglected aspect. Non-Healing high output Entero-cutaneous fistulas sometimes require long term parenteral nutrition, to take care of catabolism and replacement of nutrients. We present a case of inoperable pancreatic malignancy with high output entero-cutaneous fistula, which was provided parenteral nutritional support with the use of Totally Implantable Venous Access Device (TIVAD). Method and Results: 55 year old man diagnosed with carcinoma pancreas had developed high entero-cutaneous fistula. His tumor was found to be inoperable and was on total parenteral nutrition through routine central line. This line was difficult to maintain as he required it for a long term TPN. He was planned to undergo Totally Implantable Venous Access Device (TIVAD) implantation. 8Fr single lumen catheter with Groshong non-return Valve (Bard Access Systems, Inc. USA) was inserted through right internal jugular vein, under fluoroscopic guidance. The catheter was tunneled subcutaneously and brought towards infraclavicular pocket, cut at appropriate length and connected to port and locked. Port was sutured in floor of pocket. Free flow of blood aspirated, flushed with heparinized saline. There was no kink observed in entire length of catheter under fluoroscopy. Skin over infraclavicular pocket was sutured. Long term catheter care and associated risks were explained to patient and relatives. Patient continued to receive total parenteral nutrition as well as other supportive therapy though TIVAD for next 6 weeks, till his demise. Conclusion: TIVADs are standard of care for long term venous access solutions in cancer patients requiring chemotherapy. In this case, we extended its use for providing parenteral nutrition and other supportive therapy. TIVADs can be implanted in advanced cancer patients for providing venous access solution required for various palliative treatments and medications. This will help in improving quality of life and satisfaction amongst terminally ill cancer patients.Keywords: parenteral nutrition, totally implantable venous access device, long term venous access, interventions in anesthesiology
Procedia PDF Downloads 24776 Improving the Quality of Discussion and Documentation of Advance Care Directives in a Community-Based Resident Primary Care Clinic
Authors: Jason Ceavers, Travis Thompson, Juan Torres, Ramanakumar Anam, Alan Wong, Andrei Carvalho, Shane Quo, Shawn Alonso, Moises Cintron, Ricardo C. Carrero, German Lopez, Vamsi Garimella, German Giese
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Introduction: Advance directives (AD) are essential for patients to communicate their wishes when they are not able to. Ideally, these discussions should not occur for the first time when a patient is hospitalized with an acute life-threatening illness. There is a large number of patients who do not have clearly documented ADs, resulting in the misutilization of resources and additional patient harm. This is a nationwide issue, and the Joint Commission has it as one of its national quality metrics. Presented here is a proposed protocol to increase the number of documented AD discussions in a community-based, internal medicine residency primary care clinic in South Florida. Methods: The SMART Aim for this quality improvement project is to increase documentation of AD discussions in the outpatient setting by 25% within three months in medicare patients. A survey was sent to stakeholders (clinic attendings, residents, medical assistants, front desk staff, and clinic managers), asking them for three factors they believed contributed most to the low documentation rate of AD discussions. The two most important factors were time constraints and systems issues (such as lack of a standard method to document ADs and ADs not being uploaded to the chart) which were brought up by 25% and 21.2% of the 32 survey responders, respectively. Pre-intervention data from clinic patients in 2020-2021 revealed 17.05% of patients had clear, actionable ADs documented. To address these issues, an AD pocket card was created to give to patients. One side of the card has a brief explanation of what ADs are. The other side has a column of interventions (cardiopulmonary resuscitation, mechanical ventilation, dialysis, tracheostomy, feeding tube) with boxes patients check off if they want the intervention done, do not want the intervention, do not want to discuss the topic, or need more information. These cards are to be filled out and scanned into their electronic chart to be reviewed by the resident before their appointment. The interventions that patients want more information on will be discussed by the provider. If any changes are made, the card will be re-scanned into their chart. After three months, we will chart review the patients seen in the clinic to determine how many medicare patients have a pocket card uploaded and how many have advance directives discussions documented in a progress note or annual wellness note. If there is not enough time for an AD discussion, a follow-up appointment can be scheduled for that discussion. Discussion: ADs are a crucial part of patient care, and failure to understand a patient’s wishes leads to improper utilization of resources, avoidable litigation, and patient harm. Time constraints and systems issues were identified as two major factors contributing to the lack of advance directive discussion in our community-based resident primary care clinic. Our project aims at increasing the documentation rate for ADs through a simple pocket card intervention. These are self-explanatory, easy to read and allow the patients to clearly express what interventions they desire or what they want to discuss further with their physician.Keywords: advance directives, community-based, pocket card, primary care clinic
Procedia PDF Downloads 16475 Hydraulic Optimization of an Adjustable Spiral-Shaped Evaporator
Authors: Matthias Feiner, Francisco Javier Fernández García, Michael Arneman, Martin Kipfmüller
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To ensure reliability in miniaturized devices or processes with increased heat fluxes, very efficient cooling methods have to be employed in order to cope with small available cooling surfaces. To address this problem, a certain type of evaporator/heat exchanger was developed: It is called a swirl evaporator due to its flow characteristic. The swirl evaporator consists of a concentrically eroded screw geometry in which a capillary tube is guided, which is inserted into a pocket hole in components with high heat load. The liquid refrigerant R32 is sprayed through the capillary tube to the end face of the blind hole and is sucked off against the injection direction in the screw geometry. Its inner diameter is between one and three millimeters. The refrigerant is sprayed into the pocket hole via a small tube aligned in the center of the bore hole and is sucked off on the front side of the hole against the direction of injection. The refrigerant is sucked off in a helical geometry (twisted flow) so that it is accelerated against the hot wall (centrifugal acceleration). This results in an increase in the critical heat flux of up to 40%. In this way, more heat can be dissipated on the same surface/available installation space. This enables a wide range of technical applications. To optimize the design for the needs in various fields of industry, like the internal tool cooling when machining nickel base alloys like Inconel 718, a correlation-based model of the swirl-evaporator was developed. The model is separated into 3 subgroups with overall 5 regimes. The pressure drop and heat transfer are calculated separately. An approach to determine the locality of phase change in the capillary and the swirl was implemented. A test stand has been developed to verify the simulation.Keywords: helically-shaped, oil-free, R-32, swirl-evaporator, twist-flow
Procedia PDF Downloads 10874 Effects of Medication Reminder Innovation on Adherence and the Quality of Medicine
Authors: Suparpit von Bormann, Winai Sayorwan, Sirichai Channim, Sararat Rungruangkhanarak, Premchai Suksamran, Piyaporn Srisuk, Piyatida Phosri
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The best medicine will not work if the patient does not take them. There are several methods developed to help patients to be adherent to medicine. However, non-adherent rate still high: 24% in physically ill and 42% in mentally ill patients. Moreover, patients might feel less confident when carrying medicine around. Normal medicine box has no alarm; whereas the one with alarm is not handy and might be left at home. Therefore, Medication Reminder (MR) was invented. MR is a medicine pocket that has an alarm clock to remind the patient when it is the time to take medicine. It also has a small light indicating the medicine the patient has to take. This pocket is attached within a purse or wallet because most people forget medicine but do not forget to take their money. This research was conducted to develop innovation assisting patients to take their medicine on time. Samples were 24 volunteers who went out to work every day. Uncoated tablets, coated tablets, and capsules were filled in three types of containers: MR, plastic bag with ziplock, and normal plastic box. Each volunteer carried three types of containers everywhere during day time. After three days, medicines were tested for physical quality (appearance, odor, color, hardness, and weight) in laboratory. Medication adherence and satisfaction questionnaires were completed by participants. The results showed that MR showed significant improvement in participants’ adherence than plastic bag with ziplock, and normal plastic box at p < .001 (x̄(SD) = 11.16(0.75), 7.83(0.98), 8.83(1.32), respectively). Based on the quality test, MR and normal plastic box significantly better protected medicine than plastic bag with zip lock at p < .001 (x̄(SD) = 4(0.00), 4(0.00), 2.5(0.54), respectively). Most participants were satisfied with the innovation in highest level (4.50 out of 5). MR has a potential to improve adherent rates of participants and therefore to be an innovation that helps reducing the cost of treatment due to non-adherence. MR also has a potential in commercial aspect due to its effects in preserving quality of medicine. MR can be integrated with local products such as silk purse that can increase income for local people.Keywords: medication, reminder, adherence, satisfaction
Procedia PDF Downloads 43773 Tracking Patient Pathway for Assessing Public Health and Financial Burden to Community for Pulmonary Tuberculosis: Pointer from Central India
Authors: Ashish Sinha, Pushpend Agrawal
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Background: Patients with undiagnosed pulmonary TB predominantly act as reservoirs for its transmission through 10-15 secondary infections in the next 1-5 Yrs. Delays in the diagnosis and treatment may worsen the disease with increase the risk of death. Factors responsible for such delays by tracking patient pathways to treatment may help in planning better interventions. The provision of ‘free diagnosis and treatment’ forms the cornerstone of the National Tuberculosis Elimination Programme (NTEP). OOPE is defined as the money spent by the patient during TB care other than public health facilities. Free TB care at all health facilities could reduce out-of-pocket expenses to the minimum possible levels. Material and Methods: This cross-sectional study was conducted among randomly selected 252 TB patients from Nov – Oct 2022 by taking in-depth interviews following informed verbal consent. We documented their journey from initial symptoms until they reached the public health facility, along with their ‘out-of-pocket expenditure’ (OOPE) pertaining to TB care. Results: Total treatment delay was 91±72 days on average (median: 77days, IQR: 45-104 days), while the isolated patient delay was 31±45 days (median: 15 days, IQR: 0 days to 43 days); diagnostic delay; 57±60 days (median: 42days, IQR 14-78 days), treatment delay 19 ± 18 days (median: 15days, IQR: 11-19 days). A patient delay (> 30 days) was significantly associated with ignorance about classic symptoms of pulmonary TB, adoption of self-medication, illiteracy, and middle and lower social class. Diagnostic delay was significantly higher among those who contacted private health facilities, were unaware of signs and symptoms, had >2 consultations, and not getting an appropriate referral for TB care. Most (97%) of the study participants interviewed claimed to have incurred some expenditure.Median total expenses were 6155(IQR: 2625-15175) rupees. More than half 141 (56%) of the study participants had expenses >5000 rupees. Median transport expenses were 525(IQR: 200-1012) rupees; Median consultation expenses were 700(IQR: 200-1600) rupees; Median investigation expenses were 1000(IQR: 0-3025) rupees and the Median medicine expenses were 3350(IQR: 1300-7525).OOPE for consultation, investigation, and medicine was observed to be significantly higher among patients who ignored classical signs& symptoms of TB, repeated visits to private health facilities, and due to self-medication practices. Transport expenses and delays in seeking care at facilities were observed to have an upward trend with OOP Expenses (r =1). Conclusion: Delay in TB care due to low awareness about signs and symptoms of TB and poor seeking care, lack of proper consultation, and appropriate referrals reported by the study subjects indicate the areas which need proper attention by the program managers. Despite a centrally sponsored programme, the financial burden on TB patients is still in the unacceptable range. OOPE could be reduced as low as possible by addressing the responsible factors linked to it.Keywords: patient pathway, delay, pulmonary tuberculosis, out of pocket expenses
Procedia PDF Downloads 6572 SOI-Multi-FinFET: Impact of Fins Number Multiplicity on Corner Effect
Authors: A.N. Moulay Khatir, A. Guen-Bouazza, B. Bouazza
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SOI-Multifin-FET shows excellent transistor characteristics, ideal sub-threshold swing, low drain induced barrier lowering (DIBL) without pocket implantation and negligible body bias dependency. In this work, we analyzed this combination by a three-dimensional numerical device simulator to investigate the influence of fins number on corner effect by analyzing its electrical characteristics and potential distribution in the oxide and the silicon in the section perpendicular to the flow of the current for SOI-single-fin FET, three-fin and five-fin, and we provide a comparison with a Trigate SOI Multi-FinFET structure.Keywords: SOI, FinFET, corner effect, dual-gate, tri-gate, Multi-Fin FET
Procedia PDF Downloads 47571 Design of a Remote Radiation Sensing Module Based on Portable Gamma Spectrometer
Authors: Young Gil Kim, Hye Min Park, Chan Jong Park, Koan Sik Joo
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A personal gamma spectrometer has to be sensitive, pocket-sized, and carriable on the users. To serve these requirements, we developed the SiPM-based portable radiation detectors. The prototype uses a Ce:GAGG scintillator coupled to a silicon photomultiplier and a radio frequency(RF) module to measure gamma-ray, and can be accessed wirelessly or remotely by mobile equipment. The prototype device consumes roughly 4.4W, weighs about 180g (including battery), and measures 5.0 7.0. It is able to achieve 5.8% FWHM energy resolution at 662keV.Keywords: Ce:GAGG, gamma-ray, radio frequency, silicon photomultiplier
Procedia PDF Downloads 33270 The Impact of Artificial Intelligence on Medicine Production
Authors: Yasser Ahmed Mahmoud Ali Helal
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The use of CAD (Computer Aided Design) technology is ubiquitous in the architecture, engineering and construction (AEC) industry. This has led to its inclusion in the curriculum of architecture schools in Nigeria as an important part of the training module. This article examines the ethical issues involved in implementing CAD (Computer Aided Design) content into the architectural education curriculum. Using existing literature, this study begins with the benefits of integrating CAD into architectural education and the responsibilities of different stakeholders in the implementation process. It also examines issues related to the negative use of information technology and the perceived negative impact of CAD use on design creativity. Using a survey method, data from the architecture department of University was collected to serve as a case study on how the issues raised were being addressed. The article draws conclusions on what ensures successful ethical implementation. Millions of people around the world suffer from hepatitis C, one of the world's deadliest diseases. Interferon (IFN) is treatment options for patients with hepatitis C, but these treatments have their side effects. Our research focused on developing an oral small molecule drug that targets hepatitis C virus (HCV) proteins and has fewer side effects. Our current study aims to develop a drug based on a small molecule antiviral drug specific for the hepatitis C virus (HCV). Drug development using laboratory experiments is not only expensive, but also time-consuming to conduct these experiments. Instead, in this in silicon study, we used computational techniques to propose a specific antiviral drug for the protein domains of found in the hepatitis C virus. This study used homology modeling and abs initio modeling to generate the 3D structure of the proteins, then identifying pockets in the proteins. Acceptable lagans for pocket drugs have been developed using the de novo drug design method. Pocket geometry is taken into account when designing ligands. Among the various lagans generated, a new specific for each of the HCV protein domains has been proposed.Keywords: drug design, anti-viral drug, in-silicon drug design, hepatitis C virus (HCV) CAD (Computer Aided Design), CAD education, education improvement, small-size contractor automatic pharmacy, PLC, control system, management system, communication
Procedia PDF Downloads 8369 Implications of Measuring the Progress towards Financial Risk Protection Using Varied Survey Instruments: A Case Study of Ghana
Authors: Jemima C. A. Sumboh
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Given the urgency and consensus for countries to move towards Universal Health Coverage (UHC), health financing systems need to be accurately and consistently monitored to provide valuable data to inform policy and practice. Most of the indicators for monitoring UHC, particularly catastrophe and impoverishment, are established based on the impact of out-of-pocket health payments (OOPHP) on households’ living standards, collected through varied household surveys. These surveys, however, vary substantially in survey methods such as the length of the recall period or the number of items included in the survey questionnaire or the farming of questions, potentially influencing the level of OOPHP. Using different survey instruments can provide inaccurate, inconsistent, erroneous and misleading estimates of UHC, subsequently influencing wrong policy decisions. Using data from a household budget survey conducted by the Navrongo Health Research Center in Ghana from May 2017 to December 2018, this study intends to explore the potential implications of using surveys with varied levels of disaggregation of OOPHP data on estimates of financial risk protection. The household budget survey, structured around food and non-food expenditure, compared three OOPHP measuring instruments: Version I (existing questions used to measure OOPHP in household budget surveys), Version II (new questions developed through benchmarking the existing Classification of the Individual Consumption by Purpose (COICOP) OOPHP questions in household surveys) and Version III (existing questions used to measure OOPHP in health surveys integrated into household budget surveys- for this, the demographic and health surveillance (DHS) health survey was used). Version I, II and III contained 11, 44, and 56 health items, respectively. However, the choice of recall periods was held constant across versions. The sample size for Version I, II and III were 930, 1032 and 1068 households, respectively. Financial risk protection will be measured based on the catastrophic and impoverishment methodologies using STATA 15 and Adept Software for each version. It is expected that findings from this study will present valuable contributions to the repository of knowledge on standardizing survey instruments to obtain estimates of financial risk protection that are valid and consistent.Keywords: Ghana, household budget surveys, measuring financial risk protection, out-of-pocket health payments, survey instruments, universal health coverage
Procedia PDF Downloads 13768 Development of Peptide Inhibitors against Dengue Virus Infection by in Silico Design
Authors: Aussara Panya, Nunghathai Sawasdee, Mutita Junking, Chatchawan Srisawat, Kiattawee Choowongkomon, Pa-Thai Yenchitsomanus
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Dengue virus (DENV) infection is a global public health problem with approximately 100 million infected cases a year. Presently, there is no approved vaccine or effective drug available; therefore, the development of anti-DENV drug is urgently needed. The clinical reports revealing the positive association between the disease severity and viral titer has been reported previously suggesting that the anti-DENV drug therapy can possibly ameliorate the disease severity. Although several anti-DENV agents showed inhibitory activities against DENV infection, to date none of them accomplishes clinical use in the patients. The surface envelope (E) protein of DENV is critical for the viral entry step, which includes attachment and membrane fusion; thus, the blocking of envelope protein is an attractive strategy for anti-DENV drug development. To search the safe anti-DENV agent, this study aimed to search for novel peptide inhibitors to counter DENV infection through the targeting of E protein using a structure-based in silico design. Two selected strategies has been used including to identify the peptide inhibitor which interfere the membrane fusion process whereby the hydrophobic pocket on the E protein was the target, the destabilization of virion structure organization through the disruption of the interaction between the envelope and membrane proteins, respectively. The molecular docking technique has been used in the first strategy to search for the peptide inhibitors that specifically bind to the hydrophobic pocket. The second strategy, the peptide inhibitor has been designed to mimic the ectodomain portion of membrane protein to disrupt the protein-protein interaction. The designed peptides were tested for the effects on cell viability to measure the toxic to peptide to the cells and their inhibitory assay to inhibit the DENV infection in Vero cells. Furthermore, their antiviral effects on viral replication, intracellular protein level and viral production have been observed by using the qPCR, cell-based flavivirus immunodetection and immunofluorescence assay. None of tested peptides showed the significant effect on cell viability. The small peptide inhibitors achieved from molecular docking, Glu-Phe (EF), effectively inhibited DENV infection in cell culture system. Its most potential effect was observed for DENV2 with a half maximal inhibition concentration (IC50) of 96 μM, but it partially inhibited other serotypes. Treatment of EF at 200 µM on infected cells also significantly reduced the viral genome and protein to 83.47% and 84.15%, respectively, corresponding to the reduction of infected cell numbers. An additional approach was carried out by using peptide mimicking membrane (M) protein, namely MLH40. Treatment of MLH40 caused the reduction of foci formation in four individual DENV serotype (DENV1-4) with IC50 of 24-31 μM. Further characterization suggested that the MLH40 specifically blocked viral attachment to host membrane, and treatment with 100 μM could diminish 80% of viral attachment. In summary, targeting the hydrophobic pocket and M-binding site on the E protein by using the peptide inhibitors could inhibit DENV infection. The results provide proof of-concept for the development of antiviral therapeutic peptide inhibitors to counter DENV infection through the use of a structure-based design targeting conserved viral protein.Keywords: dengue virus, dengue virus infection, drug design, peptide inhibitor
Procedia PDF Downloads 35767 The importance of Clinical Pharmacy and Computer Aided Drug Design
Authors: Peter Edwar Mortada Nasif
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The use of CAD (Computer Aided Design) technology is ubiquitous in the architecture, engineering and construction (AEC) industry. This has led to its inclusion in the curriculum of architecture schools in Nigeria as an important part of the training module. This article examines the ethical issues involved in implementing CAD (Computer Aided Design) content into the architectural education curriculum. Using existing literature, this study begins with the benefits of integrating CAD into architectural education and the responsibilities of different stakeholders in the implementation process. It also examines issues related to the negative use of information technology and the perceived negative impact of CAD use on design creativity. Using a survey method, data from the architecture department of Chukwuemeka Odumegwu Ojukwu Uli University was collected to serve as a case study on how the issues raised were being addressed. The article draws conclusions on what ensures successful ethical implementation. Millions of people around the world suffer from hepatitis C, one of the world's deadliest diseases. Interferon (IFN) is treatment options for patients with hepatitis C, but these treatments have their side effects. Our research focused on developing an oral small molecule drug that targets hepatitis C virus (HCV) proteins and has fewer side effects. Our current study aims to develop a drug based on a small molecule antiviral drug specific for the hepatitis C virus (HCV). Drug development using laboratory experiments is not only expensive, but also time-consuming to conduct these experiments. Instead, in this in silicon study, we used computational techniques to propose a specific antiviral drug for the protein domains of found in the hepatitis C virus. This study used homology modeling and abs initio modeling to generate the 3D structure of the proteins, then identifying pockets in the proteins. Acceptable lagans for pocket drugs have been developed using the de novo drug design method. Pocket geometry is taken into account when designing ligands. Among the various lagans generated, a new specific for each of the HCV protein domains has been proposed.Keywords: drug design, anti-viral drug, in-silicon drug design, hepatitis C virus, computer aided design, CAD education, education improvement, small-size contractor automatic pharmacy, PLC, control system, management system, communication
Procedia PDF Downloads 2266 The Importance of Clinical Pharmacy and Computer Aided Drug Design
Authors: Mario Hanna Louis Hanna
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The use of CAD (pc Aided layout) generation is ubiquitous inside the structure, engineering and construction (AEC) industry. This has led to its inclusion in the curriculum of structure faculties in Nigeria as an important part of the training module. This newsletter examines the moral troubles involved in implementing CAD (pc Aided layout) content into the architectural training curriculum. Using current literature, this study begins with the advantages of integrating CAD into architectural education and the responsibilities of various stakeholders in the implementation process. It also examines issues related to the terrible use of records generation and the perceived bad effect of CAD use on design creativity. The use of a survey technique, information from the architecture department of Chukwuemeka Odumegwu Ojukwu Uli college changed into accumulated to serve as a case observe on how the problems raised have been being addressed. The object draws conclusions on what guarantees a hit moral implementation. Tens of millions of human beings around the sector suffer from hepatitis C, one of the international's deadliest sicknesses. Interferon (IFN) is a remedy alternative for patients with hepatitis C, but these treatments have their aspect outcomes. Our research targeted growing an oral small molecule drug that goals hepatitis C virus (HCV) proteins and has fewer facet effects. Our contemporary study targets to broaden a drug primarily based on a small molecule antiviral drug precise for the hepatitis C virus (HCV). Drug improvement and the use of laboratory experiments isn't always best high-priced, however also time-eating to behavior those experiments. instead, on this in silicon have a look at, we used computational strategies to recommend a particular antiviral drug for the protein domain names of discovered in the hepatitis C virus. This examines used homology modeling and abs initio modeling to generate the 3-D shape of the proteins, then figuring out pockets within the proteins. Proper lagans for pocket pills were advanced the usage of the de novo drug design method. Pocket geometry is taken into consideration while designing ligands. A few of the various lagans generated, a different for each of the HCV protein domains has been proposed.Keywords: drug design, anti-viral drug, in-silicon drug design, Hepatitis C virus (HCV) CAD (Computer Aided Design), CAD education, education improvement, small-size contractor automatic pharmacy, PLC, control system, management system, communication.
Procedia PDF Downloads 2765 Isotope Effects on Inhibitors Binding to HIV Reverse Transcriptase
Authors: Agnieszka Krzemińska, Katarzyna Świderek, Vicente Molinier, Piotr Paneth
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In order to understand in details the interactions between ligands and the enzyme isotope effects were studied between clinically used drugs that bind in the active site of Human Immunodeficiency Virus Reverse Transcriptase, HIV-1 RT, as well as triazole-based inhibitor that binds in the allosteric pocket of this enzyme. The magnitudes and origins of the resulting binding isotope effects were analyzed. Subsequently, binding isotope effect of the same triazole-based inhibitor bound in the active site were analyzed and compared. Together, these results show differences in binding origins in two sites of the enzyme and allow to analyze binding mode and place of newly synthesized inhibitors. Typical protocol is described below on the example of triazole ligand in the allosteric pocket. Triazole was docked into allosteric cavity of HIV-1 RT with Glide using extra-precision mode as implemented in Schroedinger software. The structure of HIV-1 RT was obtained from Protein Data Bank as structure of PDB ID 2RKI. The pKa for titratable amino acids was calculated using PROPKA software, and in order to neutralize the system 15 Cl- were added using tLEaP package implemented in AMBERTools ver.1.5. Also N-terminals and C-terminals were build using tLEaP. The system was placed in 144x160x144Å3 orthorhombic box of water molecules using NAMD program. Missing parameters for triazole were obtained at the AM1 level using Antechamber software implemented in AMBERTools. The energy minimizations were carried out by means of a conjugate gradient algorithm using NAMD. Then system was heated from 0 to 300 K with temperature increment 0.001 K. Subsequently 2 ns Langevin−Verlet (NVT) MM MD simulation with AMBER force field implemented in NAMD was carried out. Periodic Boundary Conditions and cut-offs for the nonbonding interactions, range radius from 14.5 to 16 Å, are used. After 2 ns relaxation 200 ps of QM/MM MD at 300 K were simulated. The triazole was treated quantum mechanically at the AM1 level, protein was described using AMBER and water molecules were described using TIP3P, as implemented in fDynamo library. Molecules 20 Å apart from the triazole were kept frozen, with cut-offs established on range radius from 14.5 to 16 Å. In order to describe interactions between triazole and RT free energy of binding using Free Energy Perturbation method was done. The change in frequencies from ligand in solution to ligand bounded in enzyme was used to calculate binding isotope effects.Keywords: binding isotope effects, molecular dynamics, HIV, reverse transcriptase
Procedia PDF Downloads 431