Search results for: molecular diagnostic

Authors: D. Diaz, C. Guevara, P. Rey

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This paper contains information about designing, shielding and protocols building in order to avoid ionizing radiation in X-Rays imaging areas as generated by X-Ray, mammography equipment, computed tomography equipment and digital subtraction angiography equipment, according to global standards. Furthermore, tools and elements about infrastructure to improve protection over patients, physicians and staff involved in a diagnostic imaging area are presented. In addition, technical parameters about each machine and the architecture designs and maps are described.

Keywords: imaging area, X-ray, shielding, dose

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Authors: Azita Ramezani, Ghazal Mashhadiagha, Bahareh Sanabakhsh

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This study researches the combination of Random. Forest classifiers with large language models (LLMs) and natural language processing (NLP) to improve diagnostic accuracy in chest X-ray analysis using the Indiana University dataset. Utilizing advanced NLP techniques, the research preprocesses textual data from radiological reports to extract key features, which are then merged with image-derived data. This improved dataset is analyzed with Random Forest classifiers to predict specific clinical results, focusing on the identification of health issues and the estimation of case urgency. The findings reveal that the combination of NLP, LLMs, and machine learning not only increases diagnostic precision but also reliability, especially in quickly identifying critical conditions. Achieving an accuracy of 99.35%, the model shows significant advancements over conventional diagnostic techniques. The results emphasize the large potential of machine learning in medical imaging, suggesting that these technologies could greatly enhance clinician judgment and patient outcomes by offering quicker and more precise diagnostic approximations.

Keywords: natural language processing (NLP), large language models (LLMs), random forest classifier, chest x-ray analysis, medical imaging, diagnostic accuracy, indiana university dataset, machine learning in healthcare, predictive modeling, clinical decision support systems

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Authors: A. Ferasat, S. Rostampour Yasouri

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Seasonal flu is a highly contagious infection caused by influenza viruses. These viruses undergo genetic changes that result in new epidemics across the globe. Medical attention is crucial in severe cases, particularly for the elderly, frail, and those with chronic illnesses, as their immune systems are often weaker. The purpose of this study was to detect new subtypes of the influenza A virus rapidly using a specific RT-PCR method based on the HA gene (hemagglutinin). In the winter and spring of 2022_2023, 120 embryonated egg samples were cultured, suspected of seasonal influenza. RNA synthesis, followed by cDNA synthesis, was performed. Finally, the PCR technique was applied using a pair of specific primers designed based on the HA gene. The PCR product was identified after purification, and the nucleotide sequence of purified PCR products was compared with the sequences in the gene bank. The results showed a high similarity between the sequence of the positive samples isolated from the patients and the sequence of the new strains isolated in recent years. This RT-PCR technique is entirely specific in this study, enabling the detection and multiplication of influenza and its subspecies from clinical samples. The RT-PCR technique based on the HA gene, along with sequencing, is a fast, specific, and sensitive diagnostic method for those infected with influenza viruses and its new subtypes. Rapid molecular diagnosis of influenza is essential for suspected people to control and prevent the spread of the disease to others. It also prevents the occurrence of secondary (sometimes fatal) pneumonia that results from influenza and pathogenic bacteria. The critical role of rapid diagnosis of new strains of influenza is to prepare a drug vaccine against the latest viruses that did not exist in the community last year and are entirely new viruses.

Keywords: influenza, molecular diagnosis, patients, RT-PCR technique

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Authors: G. E. Okungbowa, H. O. Adams, S. E. Eze

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This study is on the estimation of adult patient doses for Chest X-ray diagnostic examinations of new admitted undergraduate students attending a tertiary institution health centre as part of their routine clearance and check up on admitted into the institution. A total of 531 newly admitted undergraduate students were recruited for this survey in the first quarter of 2016 (January to March, 2016). CALDOSE_X 5.0 software was used to compute the Entrance Surface Dose (ESD) and Effective Dose (ED); while the Statistical Package for Social Sciences (SPSS) version 21.0 was used to carry out the statistical analyses. The basic patients' data and exposure parameters required for the software are age, sex, examination type, projection posture, tube potential and current-time product. The mean Entrance Surface Dose and Effective Doses of the undergraduate students were calculated using the software, and the values were compared with existing literature and internationally established diagnostic reference levels. The mean ESD calculated is 0.29 mGy, and the mean effective dose is 0.04 mSv. The values of ESD and ED obtained are below the internationally established diagnostic reference levels, which could be attributed to good radiographic techniques employed during the chest X-ray procedure for these students.

Keywords: x-ray, dose, examination, chest

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Authors: Sunatda Arayachukiat, Shogo Nobukawa, Masayuki Yamaguchi

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A new self-healing material was developed utilizing molecular entanglements for poly(vinyl butyral) (PVB) containing plasticizers. It was found that PVB shows autonomic self-healing behavior even below the glass transition temperature Tg because of marked molecular motion at surface. Moreover, the plasticizer addition enhances the chain mobility, leading to good healing behavior.

Keywords: Poly(vinyl butyral) (PVB), rheological properties, self-healing behaviour, molecular diffusion

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Authors: Rajandeep Kaur, Rajeev Gupta

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Background: Chronic myeloid leukemia (CML) is the most common leukaemia in India. The annual incidence of chronic myeloid leukemia in India was originally reported to be 0.8 to 2.2 per 1,00,000 population. CML is a clonal disorder that is usually easily diagnosed because the leukemic cells of more than 95% of patients have a distinctive cytogenetic abnormality, the Philadelphia chromosome (Ph1). The approval of tyrosine kinase inhibitors (TKIs), which target BCR-ABL1 kinase activity, has significantly reduced the mortality rate associated with chronic myeloid leukemia (CML) and revolutionized treatment. Material and Methods: 80 diagnosed cases of CML were taken. Investigations were done. Bone marrow and molecular studies were also done and with EUTOS, patients were stratified into low and high-risk groups and then treatment with Imatinib was given to all patients and the molecular response was evaluated at 6 months and 12 months follow up with BCR-ABL by RT-PCR quantitative assay. Results: In the study population, out of 80 patients in the study population, 40 were females and 40 were males, with M: F is 1:1. Out of total 80 patients’ maximum patients (54) were in 31-60 years age group. Our study showed a most common symptom of presentation is abdominal discomfort followed by fever. Out of the total 80 patients, 25 (31.3%) patients had high EUTOS scores and 55 (68.8%) patients had low EUTOS scores. On 6 months follow up 36.3% of patients had Complete Molecular Response, 16.3% of patients had Major Molecular Response and 47.5% of patients had No Molecular Response but on 12 months follow up 71.3% of patients had Complete Molecular Response, 16.25% of patients had Major Molecular Response and 12.5% patients had No Molecular Response. Conclusion: In this study, we found a significant correlation between EUTOS score and Molecular response at 6 months and 12 months follow up after Imatinib therapy.

Keywords: chronic myeloid leukemia, European treatment and outcome study score, hematological response, molecular response, tyrosine kinase inhibitor

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Authors: Jae Young Song, In-Ohk Ouh, Seyeon Park, Byeong Sul Kang, Soo Dong Cho, In-Soo Cho

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Canine parvovirus (CPV) is a major pathogen of diarrhea disease in dogs. CPV type 2 has three of antigenic variants such as 2a, 2b, and 2c. CPV constructs a small non-enveloped, icosahedral capsid that contains single-stranded DNA. It has capsids that two largely overlapping virion proteins (VP), VP1 (82 kDa), and VP2 (65 kDa). Baculoviruses are insect pathogens that regulate insect populations in nature and are being successfully used to control insect pests. The proteins produced in the baculovirus-expression system are used for instance for functional studies, vaccine preparations, or diagnostics. The vaccines produced by baculovirus-expression system showed elicitation of antibodies. The recombinant baculovirus infected SF9 cells showed broken shape. The recombinant VP2 proteins from cell pellet or supernatant were confirmed by western blotting. The result showed that the recombinant VP2 protein bands were appeared at 65 kDa molecular weight in both cell pellet and supernatant of infected SF9 cell. These results indicated that the recombinant baculovirus infected SF9 cell express the recombinant VP2 protein successfully. In addition, the expressed recombinant VP2 protein is secreted from cell to supernatant. The baculovirus expression system can be used to produce the VP2 protein of CPV 2c. In addition, the secretion property of the expression of VP2 protein may decrease the cost of production, because it can be skipped the cell breaking step. The produced VP2 protein could be used for vaccine and the agent of diagnostic tests. This study provides the foundation of the production of CPV 2c vaccine and the diagnostic agent.

Keywords: baculovirus, canine parvovirus 2c, dog, Korea

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Authors: Mahsa Fathollahzadeh

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The quick advancement of nanotechnology necessitates the creation of innovative theoretical approaches to elucidate complex experimental findings and forecast novel capabilities of nanodevices. Therefore, over the past ten years, a difficult task in quantum chemistry has been comprehending electron and spin transport in molecular devices. This thorough evaluation presents a comprehensive overview of current research and its status in the field of molecular electronics, emphasizing the theoretical applications to various device types and including a brief introduction to theoretical methods and their practical implementation plan. The subject matter includes a variety of molecular mechanisms like molecular cables, diodes, transistors, electrical and visual switches, nano detectors, magnetic valve gadgets, inverse electrical resistance gadgets, and electron tunneling exploration. The text discusses both the constraints of the method presented and the potential strategies to address them, with a total of 183 references.

Keywords: chemistry, nanotechnology, quantum, molecule, spin

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Authors: Muhammad Fiaz Qamar, Uzma Mehreen, Muhammad Arfan Zaman, Kazim Ali

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Ovine Theileriosis is a world-wide concern, especially in tropical and subtropical areas, due to having tick abundance that has received less awareness in different developed and developing areas due to less worth of sheep, low to the middle level of infection in different small ruminants herd. Across Asia, the prevalence reports have been conducted to provide equivalent calculation of flock and animal level prevalence of Theileriosisin animals. It is a challenge for veterinarians to timely diagnosis & control of Theileriosis and famers because of the nature of the organism and inadequacy of restricted plans to control. All most work is based upon the development of such a technique which should be farmer-friendly, less expensive, and easy to perform into the field. By the timely diagnosis of this disease will decrease the irrational use of the drugs, and other plan was to determine the prevalence of Theileriosis in District Jhang by using the conventional method, PCR and qPCR, and LAMP. We quantify the molecular epidemiology of T.lestoquardiin sheep from Jhang districts, Punjab, Pakistan. In this study, we concluded that the overall prevalence of Theileriosis was (32/350*100= 9.1%) in sheep by using Giemsa staining technique, whereas (48/350*100= 13%) is observed by using PCR technique (56/350*100=16%) in qPCR and the LAMP technique have shown up to this much prevalence percentage (60/350*100= 17.1%). The specificity and sensitivity also calculated in comparison with the PCR and LAMP technique. Means more positive results have been shown when the diagnosis has been done with the help of LAMP. And there is little bit of difference between the positive results of PCR and qPCR, and the least positive animals was by using Giemsa staining technique/conventional method. If we talk about the specificity and sensitivity of the LAMP as compared to PCR, The cross tabulation shows that the results of sensitivity of LAMP counted was 94.4%, and specificity of LAMP counted was 78%. Advances in scientific field must be upon reality based ideas which can lessen the gaps and hurdles in the way of scientific research; the lamp is one of such techniques which have done wonders in adding value and helping human at large. It is such a great biological diagnostic tools and has helped a lot in the proper diagnosis and treatment of certain diseases. Other methods for diagnosis, such as culture techniques and serological techniques, have exposed humans with great danger. However, with the help of molecular diagnostic technique like LAMP, exposure to such pathogens is being avoided in the current era Most prompt and tentative diagnosis can be made using LAMP. Other techniques like PCR has many disadvantages when compared to LAMP as PCR is a relatively expensive, time consuming, and very complicated procedure while LAMP is relatively cheap, easy to perform, less time consuming, and more accurate. LAMP technique has removed hurdles in the way of scientific research and molecular diagnostics, making it approachable to poor and developing countries.

Keywords: distribution, thelaria, LAMP, primer sequences, PCR

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Authors: Adedeji W. Oyediran, Yekini N. Asafe

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Mechatronics is synergistic integration of mechanical engineering, with electronics and intelligent computer control in the design and manufacturing of industrial products and processes. Automobile (auto car, motor car or car is a wheeled motor vehicle used for transporting passengers, which also carries its own engine or motor) is a mechatronic system which served as major means of transportation around the world. Virtually all community has a need for automobile. This makes automobile issues as related to diagnostic and repair interesting to all communities. Consequent to the diversification of skill in diagnosing automobile faults and approaches in solving some problems and innovation in automobile industry. It is appropriate to say that repair and diagnostic of automobile will be better enhanced if community has opportunity of sharing knowledge and idea globally. This paper discussed the desirable elements in automobile as mechatronics system and present conceptual framework of virtual community model for automobile users.

Keywords: automobile, automobile users, knowledge sharing, mechatronics system, virtual community

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Authors: S. F. Bayona, J. Nunez, D. Paez

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The diagnostic processes have been consolidated as fundamental tools in the adequate knowledge of organizations and their processes. The diagnosis is related to the interpretation of the data, findings and the relevant information, to determine problems, causes, or the simple state and behavior of a process, without including a solution to the problems detected. The objective of this work is to identify the necessary stages to diagnose the logistic processes in a metalworking company, from the literary revision of different disciplines. A total of 62 articles were chosen to identify, through bibliometric analysis, the most cited articles, as well as the most frequent authors and journals. The results allowed to identify the two fundamental stages in the diagnostic process: a primary phase (general) based on the logical subjectivity of the knowledge of the person who evaluates, and the secondary phase (specific), related to the interpretation of the results, findings or data. Also, two phases were identified, one related to the definition of the scope of the actions to be developed and the other, as an initial description of what was observed in the process.

Keywords: business, diagnostic, management, process

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Authors: Sanja O. Podunavac-Kuzmanović, Lidija R. Jevrić, Strahinja Z. Kovačević

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Benzimidazoles are a group of compounds with significant antibacterial, antifungal and anticancer activity. The studied compounds consist of the main benzimidazole structure with different combinations of substituens. This study is based on the two-dimensional and three-dimensional molecular modeling and calculation of molecular descriptors (physicochemical and lipophilicity descriptors) of structurally diverse benzimidazoles. Molecular modeling was carried out by using ChemBio3D Ultra version 14.0 software. The obtained 3D models were subjected to energy minimization using molecular mechanics force field method (MM2). The cutoff for structure optimization was set at a gradient of 0.1 kcal/Åmol. The obtained set of molecular descriptors was used in principal component analysis (PCA) of possible similarities and dissimilarities among the studied derivatives. After the molecular modeling, the quantitative structure-property relationship (QSPR) analysis was applied in order to get the mathematical models which can be used in prediction of pKb values of structurally similar benzimidazoles. The obtained models are based on statistically valid multiple linear regression (MLR) equations. The calculated cross-validation parameters indicate the high prediction ability of the established QSPR models. This study is financially supported by COST action CM1306 and the project No. 114-451-347/2015-02, financially supported by the Provincial Secretariat for Science and Technological Development of Vojvodina.

Keywords: benzimidazoles, chemometrics, molecular modeling, molecular descriptors, QSPR

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Authors: Jannes Quer, Amir Niknejad, Marcus Weber

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Computational Drug Design is often based on Molecular Dynamics simulations of molecular systems. Molecular Dynamics can be used to simulate, e.g., the binding and unbinding event of a small drug-like molecule with regard to the active site of an enzyme or a receptor. However, the time-scale of the overall binding event is many orders of magnitude longer than the time-scale of simulation. Thus, there is a need to speed-up molecular simulations. In order to speed up simulations, the molecular dynamics trajectories have to be ”steared” out of local minimizers of the potential energy surface – the so-called metastabilities – of the molecular system. Increasing the kinetic energy (temperature) is one possibility to accelerate simulated processes. However, with temperature the entropy of the molecular system increases, too. But this kind ”stearing” is not directed enough to stear the molecule out of the minimum toward the saddle point. In this article, we give a new mathematical idea, how a potential energy surface can be changed in such a way, that entropy is kept under control while the trajectories are still steared out of the metastabilities. In order to compute the unsteared transition behaviour based on a steared simulation, we propose to use extrapolation methods. In the end we mathematically show, that our method accelerates the simulations along the direction, in which the curvature of the potential energy surface changes the most, i.e., from local minimizers towards saddle points.

Keywords: extrapolation, Eyring-Kramers, metastability, multilevel sampling

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Authors: A. Azari, S. S. K. Seyyedi

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One of the unaddressed and open challenges in the nano-networking is the characteristics of noise. The previous analysis, however, has concentrated on end-to-end communication model with no separate modelings for propagation channel and noise. By considering a separate signal propagation and noise model, the design and implementation of an optimum receiver will be much easier. In this paper, we justify consideration of a separate additive Gaussian noise model of a nano-communication system based on the molecular communication channel for which are applicable for MSK and MOSK modulation schemes. The presented noise analysis is based on the Brownian motion process, and advection molecular statistics, where the received random signal has a probability density function whose mean is equal to the mean number of the received molecules. Finally, the justification of received signal magnitude being uncorrelated with additive non-stationary white noise is provided.

Keywords: molecular, noise, diffusion, channel

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Authors: Hanaa M. Abu El Einin, Ahmed T. Sharaf El- Din

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Biomphalaria snails play an integral role in the transmission of Schistosoma mansoni, the causative agent for human schistosomiasis. Two species of Biomphalaria were reported from Egypt, Biomphalaria alexandrina and Biomphalaria glabrata, and later on a hybrid of B. alexandrina and B. glabrata was reported in streams at Nile Delta. All were known to be excellent hosts of S. mansoni. Host-parasite relationship can be viewed in terms of snail susceptibility and parasite infectivity. The objective of this study will highlight the progress that has been made in using molecular approaches to describe the correct identification of snail species that participating in transmission of schistosomiasis, rapid diagnose of infection in addition to susceptibility and resistance type. Snails were identified using of molecular methods involving Randomly Amplified Polymorphic DNA (RAPD), Polymerase Chain Reaction, Restriction Fragment Length Polymorphisms (PCR-RFLP) and Species - specific- PCR. Molecular approaches to diagnose parasite in snails from Egypt: Nested PCR assay and small subunit (SSU) rRNA gene. Also RAPD PCR for study susceptible and resistance phenotype. The results showed that RAPD- PCR, PCR-RFLP and species-specific-PCR techniques were confirmed that: no evidence for the presence of B. glabrata in Egypt, All Biomphalaria snails collected identified as B. alexandrina snail i-e B alexandrinia is a common and no evidence for hybridization with B. glabrata. The adopted specific nested PCR assay revealed much higher sensitivity which enables the detection of S. mansoni infected snails down to 3 days post infection. Nested PCR method for detection of infected snails using S. mansoni fructose -1,6- bisphosphate aldolase (SMALDO) primer, these primers are specific only for S. mansoni and not cross reactive with other schistosomes or molluscan aldolases Nested PCR for such gene is sensitive enough to detect one cercariae. Genetic variations between B. alexandrina strains that are susceptible and resistant to Schistosoma infec¬tion using a RAPD-PCR showed that 39.8% of the examined snails collected from the field were resistant, while 60.2% of these snails showed high infection rates. In conclusion the genetics of the intermediate host plays a more important role in the epidemiological control of schistosomiasis.

Keywords: biomphalaria, molecular differentiation, parasite detection, schistosomiasis

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Authors: Sahar Shams

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Coeliac disease (CD) is a widely reported disease particularly in countries with predominant Caucasian populations. It presents with many signs and symptoms including iron deficiency (ID) and iron deficiency anaemia/anaemia (IDA/A). The exact association between ID, IDA/A and CD and how accurate these signs are in diagnosing CD is not fully known. This systematic review was conducted to investigate the accuracy of both ID & IDA/A as a diagnostic indicator for CD and whether it warrants point of care testing. A systematic review was performed looking at studies published in MEDLINE, Embase, Cochrane Library, and Web of Science. QUADAS-2 tool was used to assess risk of bias in each study. ROC curve and forest plots were generated as part of the meta-analysis after data extraction. 16 studies were identified in total, 13 of which were IDA/A studies and 3 ID studies. The prevalence of CD regardless of diagnostic indicator was assumed as 1%. The QUADAS-2 tool indicated most of studies as having high risk of bias. The PPV for CD was higher in those with ID than for those with IDA/A. Meta-analysis showed the overall odds of having CD is 5 times higher in individuals with ID & IDA/A. The ROC curve showed that there is definitely an association between both diagnostic indicators and CD, the association is not a particularly strong one due to great heterogeneity between studies. Whilst an association between IDA/A & ID and coeliac disease was evident, the results were not deemed significant enough to prompt coeliac disease testing in those with IDA/A & ID.

Keywords: anemia, iron deficiency anemia, coeliac disease, point of care testing

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Authors: Paweł Stączek, Tomasz Plech, Aleksandra Strzelczyk, Katarzyna Dzitko, Monika Wujec, Edyta Kuśmierz, Piotr Paneth, Agata Paneth

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In this contribution, we will describe the inhibitory potency of nine thiosemicarbazide derivatives against bacterial type IIA topoisomerases, their antibacterial profile, and molecular modeling evaluation. We have found that one of the tested compounds, 4-benzoyl-1-(2-methyl-furan-3-ylcarbonyl) thiosemicarbazide, remarkably inhibits the activity of S. aureus DNA gyrase with the IC50 below 5 μM. Besides, this compound displays antibacterial activity on Staphylococcus spp. and E. faecalis at non-cytotoxic concentrations in mammalian cells, with minimal inhibitory concentrations (MICs) values at 25 μg/mL. Based on the enzymatic and molecular modeling studies we propose two factors, i.e. geometry of molecule and hydrophobic/hydrophilic balance as important molecular properties for developing thiosemicarbazide derivatives as potent Staphylococcus aureus DNA gyrase inhibitors.

Keywords: bioactivity, drug design, topoisomerase, molecular modeling

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Authors: Adetoba B. Tiwalola, Adedeji W. Oyediran, Yekini N. Asafe, Akinwole A. Kikelomo

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Mechatronics is synergistic integration of mechanical engineering, with electronics and intelligent computer control in the design and manufacturing of industrial products and processes. Automobile (auto car, motor car or car is a wheeled motor vehicle used for transporting passengers, which also carries its own engine or motor) is a mechatronic system which served as major means of transportation around the world. Virtually all community has a need for automobile. This makes automobile issues as related to diagnostic and repair interesting to all communities. Consequent to the diversification of skill in diagnosing automobile faults and approaches in solving some problems and innovation in automobile industry. It is appropriate to say that repair and diagnostic of automobile will be better enhanced if community has opportunity of sharing knowledge and idea globally. This paper discussed the desirable elements in automobile as mechatronics system and present conceptual framework of virtual community model for knowledge sharing among automobile users.

Keywords: automobile, automobile users, knowledge sharing, mechatronics system, virtual community

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Authors: K. Frahtia, I. Mihoubi, S. Picot

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Leishmaniasis is a group of parasitic disease with a varied clinical expression caused by flagellate protozoa of the Leishmania genus. These diseases are transmitted to humans and animals by the sting of a vector insect, the female sandfly. Among the groups of dipteral disease vectors, Phlebotominae occupy a prime position and play a significant role in human pathology, such as leishmaniasis that affects nearly 350 million people worldwide. The vector control operation launched by health services throughout the country proves to be effective since despite the prevalence of the disease remains high especially in rural areas, leishmaniasis appears to be declining in Algeria. In this context, this study mainly concerns molecular detection of Leishmania from the vector. Furthermore, a molecular diagnosis has also been made on skin samples taken from patients in the region of Constantine, located in the North-East of Algeria. Concerning the vector, 5858 sandflies were captured, including 4360 males and 1498 females. Male specimens were identified based on their morphological. The morphological identification highlighted the presence of the Phlebotomus genus with a prevalence of 93% against 7% represented by the Sergentomyia genus. About the identified species, P. perniciosus is the most abundant with 59.4% of the male identified population followed by P. longicuspis with 24.7% of the workforce. P. perfiliewi is poorly represented by 6.7% of specimens followed by P. papatasi with 2.2% and 1.5% S. dreyfussi. Concerning skin samples, 45/79 (56.96%) collected samples were found positive by real-time PCR. This rate appears to be in sharp decline compared to previous years (alert peak of 30,227 cases in 2005). Concerning the detection of Leishmania from sandflies by RT-PCR, the results show that 3/60 PCR performed genus are positive with melting temperatures corresponding to that of the reference strain (84.1 +/- 0.4 ° C for L. infantum). This proves that the vectors were parasitized. On the other side, identification by RT-PCR species did not give any results. This could be explained by the presence of an insufficient amount of leishmanian DNA in the vector, and therefore support the hypothesis of the regression of leishmaniasis in Constantine.

Keywords: Algeria, molecular diagnostic, phlebotomus, real time PCR

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Authors: Hai Hoang, Thanh Xuan Nguyen Thi, Guillaume Galliero

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Coarse-Grained (CG) molecular simulations have shown to be an efficient way to estimate thermophysical (static and dynamic) properties of fluids. Several strategies have been developed and reported in the literature for defining CG molecular models. Among them, those based on a top-down strategy (i.e. CG molecular models related to macroscopic observables), despite being heuristic, have increasingly gained attention. This is probably due to its simplicity in implementation and its ability to provide reasonable results for not only simple but also complex systems. Regarding simple Force-Fields associated with these CG molecular models, it has been found that the four parameters Mie chain model is one of the best compromises to describe thermophysical static properties (e.g. phase diagram, saturation pressure). However, parameterization procedures of these Mie-chain GC molecular models given in literature are generally insufficient to simultaneously provide static and dynamic (e.g. viscosity) properties. To deal with such situations, we have extended the corresponding states by using a quantity associated with the liquid viscosity. Results obtained from molecular simulations have shown that our approach is able to yield good estimates for both static and dynamic thermophysical properties for various real non-associating fluids. In addition, we will show that on simple (e.g. phase diagram, saturation pressure) and complex (e.g. thermodynamic response functions, thermodynamic energy potentials) static properties, results of our scheme generally provides improved results compared to existing approaches.

Keywords: coarse-grained model, mie potential, molecular simulations, thermophysical properties, phase equilibria

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Authors: Manel Boulakoud, Abdelkader Chouaih, Fodil Hamzaoui

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In the present work we are interested in the determination of the Molecular electrostatic potential (MEP) in Z-3N(2-Ethoxyphenyl), 2-N’(2-Ethoxyphenyl) imino thiazolidin-4-one molecule by ab initio and Density Functional Theory (DFT) in the ground state. The MEP is related to the electronic density and is a very useful descriptor in understanding sites for electrophilic attack and nucleophilic reactions as well as hydrogen bonding interactions. First, geometry optimization was carried out using Hartree–Fock (HF) and DFT methods with 6-311G(d,p) basis set. In order to get more information on the molecule, its stability has been analyzed by natural bond orbital (NBO) analysis. Mulliken population analyses have been calculated. Finally, the molecular electrostatic potential (MEP) and HOMO-LUMO energy levels have been performed. The calculated HOMO and LUMO energies show also the charge transfer within the molecule. The energy gap obtained is about 4 eV which explain the stability of the studied compound. The obtained molecular electrostatic potential from the two methods confirms the nature of the electron charge transfer at the molecular shell and locate the electropositive part and the electronegative part in molecular scale of the title compound.

Keywords: DFT, ab initio, HOMO-LUMO, organic compounds

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Authors: Yessengali Ussenbekov, Valery Terletskiy, Orik Zhanserkenova, Shynar Kasymbekova, Indira Beyshova, Aitkali Imanbayev, Almas Serikov

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Currently, there are 46 hereditary diseases afflicting cattle with known molecular genetic diagnostic methods developed for them. Genetic anomalies frequently occur in the Holstein cattle breeds from American and Canadian bloodlines. The data on the incidence of BLAD, CVM, DUMPS and BC autosomal recessive lethal mutations in pedigree animals are discordant, the detrimental allele incidence rates are high for the Holstein cattle breed, whereas the incidence rates of these mutations are low in some breeds or they are completely absent. Data were obtained on the basis of frozen semen of stud bulls. DNA was extracted from the semen with the DNA-Sorb-B extraction kit. The lethal mutation in the genes CD18, SLC35A3, UMP and ASS of Alatau stud bulls (N=124) was detected by polymerase chain reaction and RFLP analysis. It was established that stud bulls of the local Alatau breed were not carriers of the BLAD, CVM, DUMPS, and BC detrimental mutations. However, with a view to preventing the dissemination of hereditary diseases it is recommended to monitor the pedigree stock using molecular genetic methods.

Keywords: PCR, autosomal recessive point mutation, BLAD, CVM, DUMPS, BC, stud bulls

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Authors: Efendi Zaenudin, Chien-Hung Huang, Ka-Lok Ng

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Essential genes play an important role in the survival of an organism. It has been shown that cancer-associated essential genes are genes necessary for cancer cell proliferation, where these genes are potential therapeutic targets. Also, it was demonstrated that mutations of the cancer-associated essential genes give rise to the resistance of immunotherapy for patients with tumors. In the present study, we focus on studying the biological effects of the essential genes from a network perspective. We hypothesize that one can analyze a biological molecular network by decomposing it into both three-node and four-node digraphs (subgraphs). These network subgraphs encode the regulatory interaction information among the network’s genetic elements. In this study, the frequency of occurrence of the subgraph-associated essential genes in a molecular network was quantified by using the statistical parameter, odds ratio. Biological effects of subgraph-associated essential genes are discussed. In summary, the subgraph approach provides a systematic method for analyzing molecular networks and it can capture useful biological information for biomedical research.

Keywords: biological molecular networks, essential genes, graph theory, network subgraphs

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Authors: Ibrahim Aly, Waleed Elawamy, Hanan Taher, Amira Matar

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Schistosomiasis is infection with blood flukes of the genus Schistosoma, which are acquired trans-cutaneously by swimming or wading in contaminated freshwater. The present study was proposed to produce ultra-sensitive, field-friendly high-throughput rapid immunochromatography diagnostic device for accurate detection of asymptomatic parasite carriers in schistosomiasis pre-elimination settings.For assessing diagnostic potential of rapid device, 50 blood samples from patients with schistosomiasis mansoni, 29 other proven parasitic diseases and 25 blood samples as negative control were from healthy individuals were used. The sensitivity of Quantitative antigen-capture nano-ELISAwas 82 %, and specificity was 87.1 %, where the sensitivity of Nano Dot- ELISA was 86 % and specificity was 90.7 %. The sensitivity of diagnostic device was 78 % and specificity was 85.2 %, with PPV and NPV of 86.2 % and 83.1 %, respectively.The Point of care device resulted in a good performance for the diagnosis of low-intensity infections, it was able to identify 19 out of 25 (76 %) individuals with ⩽7 eggs, 10 out of 14 individuals (71.4 %) with 11–99 eggs and 100 % of individuals with 100–399 eggs.

Keywords: schistosomiasis, immunochromatography, naon-dot-ELISa, diagnostis device

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Authors: Ouahab Kadri, Leila Hayet Mouss

Abstract:

In this paper, we present three diagnostic modules for complex and dynamic systems. These modules are based on three ant colony algorithms, which are AntTreeStoch, Lumer & Faieta and Binary ant colony. We chose these algorithms for their simplicity and their wide application range. However, we cannot use these algorithms in their basement forms as they have several limitations. To use these algorithms in a diagnostic system, we have proposed three variants. We have tested these algorithms on datasets issued from two industrial systems, which are clinkering system and pasteurization system.

Keywords: ant colony algorithms, complex and dynamic systems, diagnosis, classification, optimization

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Authors: Y. Megrous, A. Chouaih, F. Hamzaoui

Abstract:

The crystal structure of 4-Methyl-7-(salicylideneamino)coumarin C17H13NO3has been determined using X-ray diffraction to establish the configuration and stereochemistry of the molecule. This crystal is characterized by its nolinear activity. The molecular electron charge density distribution of the title compound is described accurately using the multipolar model of Hansen and Coppens. The net atomic charge and the molecular dipole moment in-crystal have been determined in order to understand the nature of inter-and intramolecular charge transfer. The study present the thermal motion and the structural analysis obtained from the least-square refinement on F2,this study has also allowed us to determine the electrostatic potential and therefore locate the electropositive part and the electronegative part in molecular scale of the title compound.

Keywords: electron charge density, net atomic charge, molecular dipole moment, X-ray diffraction

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Authors: Orkide Donma, Mustafa M. Donma

Abstract:

Basal metabolic rate is questioned as a risk factor for weight gain. The relations between basal metabolic rate and body composition have not been cleared yet. The impact of fat mass on basal metabolic rate is also uncertain. Within this context, indices based upon total body mass as well as total body fat mass are available. In this study, the aim is to investigate the potential clinical utility of these indices in the adult population. 287 individuals, aged from 18 to 79 years, were included into the scope of the study. Based upon body mass index values, 10 underweight, 88 normal, 88 overweight, 81 obese, and 20 morbid obese individuals participated. Anthropometric measurements including height (m), and weight (kg) were performed. Body mass index, diagnostic obesity notation model assessment index I, diagnostic obesity notation model assessment index II, basal metabolic rate-to-weight ratio were calculated. Total body fat mass (kg), fat percent (%), basal metabolic rate, metabolic age, visceral adiposity, fat mass of upper as well as lower extremities and trunk, obesity degree were measured by TANITA body composition monitor using bioelectrical impedance analysis technology. Statistical evaluations were performed by statistical package (SPSS) for Windows Version 16.0. Scatterplots of individual measurements for the parameters concerning correlations were drawn. Linear regression lines were displayed. The statistical significance degree was accepted as p < 0.05. The strong correlations between body mass index and diagnostic obesity notation model assessment index I as well as diagnostic obesity notation model assessment index II were obtained (p < 0.001). A much stronger correlation was detected between basal metabolic rate and diagnostic obesity notation model assessment index I in comparison with that calculated for basal metabolic rate and body mass index (p < 0.001). Upon consideration of the associations between basal metabolic rate-to-weight ratio and these three indices, the best association was observed between basal metabolic rate-to-weight and diagnostic obesity notation model assessment index II. In a similar manner, this index was highly correlated with fat percent (p < 0.001). Being independent of the indices, a strong correlation was found between fat percent and basal metabolic rate-to-weight ratio (p < 0.001). Visceral adiposity was much strongly correlated with metabolic age when compared to that with chronological age (p < 0.001). In conclusion, all three indices were associated with metabolic age, but not with chronological age. Diagnostic obesity notation model assessment index II values were highly correlated with body mass index values throughout all ranges starting with underweight going towards morbid obesity. This index is the best in terms of its association with basal metabolic rate-to-weight ratio, which can be interpreted as basal metabolic rate unit.

Keywords: basal metabolic rate, body mass index, children, diagnostic obesity notation model assessment index, obesity

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Authors: Faiza Marrium, Masood Rabbani, Ali Ahmad Sheikh, Muhammad Yasin Tipu Javed Muhammad, Sohail Raza

Abstract:

More than 75% diseases spreading in the past 10 years in human population globally are linked to veterinary sector. Veterinary diagnostic labs are the powerful ally for diagnosis, prevention and monitoring of animal diseases in any country. In order to avoid detrimental effects of errors in disease diagnostic and biorisk management, there is a dire need to establish quality control system. In current study, 3 private and 6 public sectors veterinary diagnostic labs were selected for survey. A questionnaire survey in biorisk management guidelines of CWA 15793 was designed to find quality control breaches in lab design, personal, equipment and consumable, quality control measures adopted in lab, waste management, environmental monitoring and customer care. The data was analyzed through frequency distribution statistically by using (SPSS) version 18.0. A non-significant difference was found in all parameters of lab design, personal, equipment and consumable, quality control measures adopted in lab, waste management, environmental monitoring and customer care with an average percentage of 46.6, 57.77, 52.7, 55.5, 54.44, 48.88 and 60, respectively. A non-significant difference among all nine labs were found, with highest average compliance percentage of all parameters are lab 2 (78.13), Lab 3 (70.56), Lab 5 (57.51), Lab 6 (56.37), Lab 4 (55.02), Lab 9 (49.58), Lab 7 (47.76), Lab 1 (41.01) and Lab 8 (36.09). This study shows that in Lahore district veterinary diagnostic labs are not giving proper attention to quality of their system and there is no significant difference between setups of private and public sector laboratories. These results show that most of parameters are between 50 and 80 percent, which needs some work and improvement as per WHO criteria.

Keywords: veterinary lab, quality management system, accreditation, regulatory body, disease identification

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Authors: Kailash Ghimire, Manoj Thapa

Abstract:

This study focuses on early identification of deficiencies in pre-required areas of students who are enrolled in College Algebra and Calculus I classes. The students were given pre-diagnostic tests on the first day of the class before they are provided with the syllabus. The tests consist of prerequisite, uniform and advanced content outlined by the University System of Georgia (USG). The results show that 48% of students in College Algebra are lacking prerequisite skills while 52% of Calculus I students are lacking prerequisite skills but, interestingly these students are prior exposed to uniform content and advanced content. The study is still in progress and this paper contains the outcome from Fall 2017 and Spring 2018. In this paper, early intervention used in these classes: two days vs three days meeting a week and students’ self-assessment using exam wrappers and their effectiveness on students’ learning will also be discussed. A result of this study shows that there is an improvement on Drop, Fail and Withdraw (DFW) rates by 7%-10% compared to those in previous semesters.

Keywords: student at risk, diagnostic tests, identification, intervention, normalization gain, validity of tests

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Authors: Maomao Cao

Abstract:

Objective: To test the performance of ctDNA methylation for the detection of liver cancer. Methods: A total of 1233 individuals have been recruited in 2017. 15 male and 15 female samples (including 10 cases of liver cancer) were randomly selected in the present study. CfDNA was extracted by MagPure Circulating DNA Maxi Kit. The concentration of cfDNA was obtained by Qubit™ dsDNA HS Assay Kit. A pre-constructed predictive model was used to analyze methylation data and to give a predictive score for each cfDNA sample. Individuals with a predictive score greater than or equal to 80 were classified as having liver cancer. CT tests were considered the gold standard. Sensitivity, specificity, positive predictive value (PPV), and negative predictive value (NPV) for the diagnosis of liver cancer were calculated. Results: 9 patients were diagnosed with liver cancer according to the prediction model (with high sensitivity and threshold of 80 points), with scores of 99.2, 91.9, 96.6, 92.4, 91.3, 92.5, 96.8, 91.1, and 92.2, respectively. The sensitivity, specificity, positive predictive value, and negative predictive value of ctDNA methylation for the diagnosis of liver cancer were 0.70, 0.90, 0.78, and 0.86, respectively. Conclusions: ctDNA methylation could be an acceptable diagnostic modality for the detection of liver cancer.

Keywords: liver cancer, ctDNA methylation, detection, diagnostic performance

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