Search results for: cancer prediction

Authors: P. Byrnes, F. A. DiazDelaO

Abstract:

The Support Vector Machine (SVM) has become widely recognised as one of the leading algorithms in machine learning for both regression and binary classification. It expresses predictions in terms of a linear combination of kernel functions, referred to as support vectors. Despite its popularity amongst practitioners, SVM has some limitations, with the most significant being the generation of point prediction as opposed to predictive distributions. Stemming from this issue, a probabilistic model namely, Probabilistic Classification Vector Machines (PCVM), has been proposed which respects the original functional form of SVM whilst also providing a predictive distribution. As physical system designs become more complex, an increasing number of classification tasks involving industrial applications consist of more than two classes. Consequently, this research proposes a framework which allows for the extension of PCVM to a multi class setting. Additionally, the original PCVM framework relies on the use of type II maximum likelihood to provide estimates for both the kernel hyperparameters and model evidence. In a high dimensional multi class setting, however, this approach has been shown to be ineffective due to bad scaling as the number of classes increases. Accordingly, we propose the application of Markov Chain Monte Carlo (MCMC) based methods to provide a posterior distribution over both parameters and hyperparameters. The proposed framework will be validated against current multi class classifiers through synthetic and real life implementations.

Keywords: probabilistic classification vector machines, multi class classification, MCMC, support vector machines

Procedia PDF Downloads 216

Authors: Jolene M. Helena, Annie M. Joubert, Peace Mabeta, Magdalena Coetzee, Roy Lakier, Anne E. Mercier

Abstract:

Targeting the distant tumour and its microenvironment whilst preserving bone density is important in improving the outcomes of patients with bone metastases. 2-Ethyl-3-O-sulphamoyl-estra1,3,5(10)16-tetraene (ESE-16) is an in-silico-designed 2- methoxyestradiol analogue which aimed at enhancing the parent compound’s cytotoxicity and providing a more favourable pharmacokinetic profile. In this study, the potential radiosensitization effects of ESE-16 were investigated in an in vitro bone metastasis model consisting of murine pre-osteoblastic (MC3T3-E1) and pre-osteoclastic (RAW 264.7) bone cells, metastatic prostate (DU 145) and breast (MDA-MB-231) cancer cells, as well as human umbilical vein endothelial cells (HUVECs). Cytotoxicity studies were conducted on all cell lines via spectrophotometric quantification of 3-(4,5-dimethylthiazol-2-yl)-2,5- diphenyltetrazolium bromide. The experimental set-up consisted of flow cytometric analysis of cell cycle progression and apoptosis detection (Annexin V-fluorescein isothiocyanate) to determine the lowest ESE-16 and radiation doses to induce apoptosis and significantly reduce cell viability. Subsequent experiments entailed a 24-hour low-dose ESE-16-exposure followed by a single dose of radiation. Termination proceeded 2, 24 or 48 hours thereafter. The effect of the combination treatment was investigated on osteoclasts via tartrate-resistant acid phosphatase (TRAP) activity- and actin ring formation assays. Tumour cell experiments included investigation of mitotic indices via haematoxylin and eosin staining; pro-apoptotic signalling via spectrophotometric quantification of caspase 3; deoxyribonucleic acid (DNA) damage via micronuclei analysis and histone H2A.X phosphorylation (γ-H2A.X); and Western blot analyses of bone morphogenetic protein-7 and matrix metalloproteinase-9. HUVEC experiments included flow cytometric quantification of cell cycle progression and free radical production; fluorescent examination of cytoskeletal morphology; invasion and migration studies on an xCELLigence platform; and Western blot analyses of hypoxia-inducible factor 1-alpha and vascular endothelial growth factor receptor 1 and 2. Tumour cells yielded half-maximal growth inhibitory concentration (GI50) values in the nanomolar range. ESE-16 concentrations of 235 nM (DU 145) and 176 nM (MDA-MB-231) and a radiation dose of 4 Gy were found to be significant in cell cycle and apoptosis experiments. Bone and endothelial cells were exposed to the same doses as DU 145 cells. Cytotoxicity studies on bone cells reported that RAW 264.7 cells were more sensitive to the combination treatment than MC3T3-E1 cells. Mature osteoclasts were more sensitive than pre-osteoclasts with respect to TRAP activity. However, actin ring morphology was retained. The mitotic arrest was evident in tumour and endothelial cells in the mitotic index and cell cycle experiments. Increased caspase 3 activity and superoxide production indicated pro-apoptotic signalling in tumour and endothelial cells. Increased micronuclei numbers and γ-H2A.X foci indicated increased DNA damage in tumour cells. Compromised actin and tubulin morphologies and decreased invasion and migration were observed in endothelial cells. Western blot analyses revealed reduced metastatic and angiogenic signalling. ESE-16-induced radiosensitization inhibits metastatic signalling and tumour cell survival whilst preferentially preserving bone cells. This low-dose combination treatment strategy may promote the quality of life of patients with metastatic bone disease. Future studies will include 3-dimensional in-vitro and murine in-vivo models.

Keywords: angiogenesis, apoptosis, bone metastasis, cancer, cell migration, cytoskeleton, DNA damage, ESE-16, radiosensitization.

Procedia PDF Downloads 151

Authors: Hee-Chang Lim

Abstract:

The study aims to understand the surface pressure distribution around the bodies such as the suction pressure in the leading edge on the top and side-face when the aspect ratio of bodies and the wind direction are changed, respectively. We carried out the wind tunnel measurement and numerical simulation around a series of rectangular bodies (40^d×80^w×80^h, 80^d×80^w×80^h, 160^d×80^w×80^h, 80^d×40^w×80^h and 80^d×160^w×80^h in mm³) placed in a deep turbulent boundary layer. Based on a modern numerical platform, the Navier-Stokes equation with the typical 2-equation (k-ε model) and the DES (Detached Eddy Simulation) turbulence model has been calculated, and they are both compared with the measurement data. Regarding the turbulence model, the DES model makes a better prediction comparing with the k-ε model, especially when calculating the separated turbulent flow around a bluff body with sharp edged corner. In order to observe the effect of wind direction on the pressure variation around the cube (e.g., 80^d×80^w×80^h in mm), it rotates at 0º, 10º, 20º, 30º, and 45º, which stands for the salient wind directions in the tunnel. The result shows that the surface pressure variation is highly dependent upon the approaching wind direction, especially on the top and the side-face of the cube. In addition, the transverse width has a substantial effect on the variation of surface pressure around the bodies, while the longitudinal length has little or no influence.

Keywords: rectangular bodies, wind direction, aspect ratio, surface pressure distribution, wind-tunnel measurement, k-ε model, DES model, CFD

Procedia PDF Downloads 223

Authors: Hyunsik Park

Abstract:

As the rate of cerebrovascular disease increases in old populations, the prevalence rate of vascular dementia would be expected. Therefore, authors designed this study to find out the possibility of somatosensory evoked potentials(SSEP) as a parameter for early diagnosis and prognosis prediction of vascular dementia in cortical vascular dementia patients. 21 patients who met the criteria for vascular dementia according to DSM-IV,ICD-10and NINDS-AIREN with the history of recent cognitive impairment, fluctuation progression, and neurologic deficit. We subdivided these patients into two groups; a mild dementia and a severe dementia groups by MMSE and CDR score; and analysed comparison between normal control group and patient control group who have been cerebrovascular attack(CVA) history without dementia by using N20 latency and amplitude of median nerve. In this study, mild dementia group showed significant differences on latency and amplitude with normal control group(p-value<0.05) except patient control group(p-value>0.05). Severe dementia group showed significant differences both normal control group and patient control group.(p-value<0.05, <001). Since no significant difference has founded between mild dementia group and patient control group, SSEP has limitation to use for early diagnosis test. However, the comparison between severe dementia group and others showed significant results which indicate SSEP can predict the prognosis of vascular dementia in cortical vascular dementia patients.

Keywords: SSEP, cortical vascular dementia, N20 latency, N20 amplitude

Procedia PDF Downloads 291

Authors: Fouzia Perveen, Rumana Qureshi

Abstract:

The presently studied twelve anticancer drugs are the cytotoxic agents which inhibit the replication of DNA and activity of enzymes involved in DNA replication namely topoisomerase-II, polymerase and helicase and have shown remarkable anticancer activity in clinical trials. In this study, we performed molecular docking studies of twelve antitumor drugs against DNA and DNA enzymes in the presence and absence of ascorbic acid (AA) and developed the quantitative structure-activity relationship (QSAR) model for anticancer activity screening. A number of electronic and steric descriptors were calculated using MOE software package. QSAR was established showing a correlation of binding strength with various physicochemical descriptors. Out of these twelve, eight cytotoxic drugs were tested on Non-Small Cell Lung Cancer cell lines (H-157 and H-1299) in the absence and presence of ascorbic acid and experimental IC50 values were calculated. From the docking studies, binding constants were calculated indicating the strength of drug-DNA and drug-enzyme complex formation and it was correlated to the IC50 values (both experimental and theoretical). These results can offer useful references for directing the molecular design of DNA enzyme inhibitor with improved anticancer activity.

Keywords: ascorbic acid, binding constant, cytotoxic agents, cell culture, DNA, DNA enzymes, molecular docking

Procedia PDF Downloads 416

Authors: Arati Inamdar, Siddharth Bhattacharyya, Kester Haye

Abstract:

Collision tumors are rare entities characterized by neoplasms of two different cell populations with distinct separating boundaries. Such tumors could be benign, malignant, or a combination of both. The exact mechanism of origin for collision tumors is predicted to be tumor heterogeneity or concurrent occurrence of neoplasm in the same organ. We present two cases of plasmacytoma presenting as a collision tumor, one with a tumor of hematological origin and another with a non-hematological origin, namely Chronic Lymphocytic Leukemia and Adenocarcinoma of the colon, respectively. The immunohistochemical stains and flowcytometry analysis performed on the specimens aided incorrect diagnosis. Interestingly, neoplastic cells of plasmacytoma in the first case demonstrated strong cytokeratin along with weak Epithelial Specific Antigen/ Epithelial cell adhesion molecule Monoclonal Antibody (MOC31) positivity, indicating that the tumor may influence the microenvironment of the tumor in the vicinity. Furthermore, the next-generation sequencing studies performed on the specimen with plasmacytoma and chronic lymphocytic lymphoma demonstrated BReast CAncer gene (BRCA2) and Tumor Necrosis Factor Alpha Induced Protein 3 (TNFAIP3) as a disease associated variants suggestive of risk for multiple tumors including collision tumors. Our reports highlight the unique collision tumors involving plasmacytoma, which have never been reported previously, as well as provide necessary insights about the underline genetic aberrations and tumor heterogeneity through sequencing studies and allow clonality assessment for subsequent tumors.

Keywords: BRCA2, collision tumor, chronic lymphocytic leukemia, plasmacytoma

Procedia PDF Downloads 174

Authors: Halefom Kidane

Abstract:

This study aims to assess the wind resource potential and characterize the urban area wind patterns in Hawassa City, Ethiopia. The estimation and characterization of wind resources are crucial for sustainable urban planning, renewable energy development, and climate change mitigation strategies. A secondary data collection method was used to carry out the study. The collected data at 2 meters was analyzed statistically and extrapolated to the standard heights of 10-meter and 30-meter heights using the power law equation. The standard deviation method was used to calculate the value of scale and shape factors. From the analysis presented, the maximum and minimum mean daily wind speed at 2 meters in 2016 was 1.33 m/s and 0.05 m/s in 2017, 1.67 m/s and 0.14 m/s in 2018, 1.61m and 0.07 m/s, respectively. The maximum monthly average wind speed of Hawassa City in 2016 at 2 meters was noticed in the month of December, which is around 0.78 m/s, while in 2017, the maximum wind speed was recorded in the month of January with a wind speed magnitude of 0.80 m/s and in 2018 June was maximum speed which is 0.76 m/s. On the other hand, October was the month with the minimum mean wind speed in all years, with a value of 0.47 m/s in 2016,0.47 in 2017 and 0.34 in 2018. The annual mean wind speed was 0.61 m/s in 2016,0.64, m/s in 2017 and 0.57 m/s in 2018 at a height of 2 meters. From extrapolation, the annual mean wind speeds for the years 2016,2017 and 2018 at 10 heights were 1.17 m/s,1.22 m/s, and 1.11 m/s, and at the height of 30 meters, were 3.34m/s,3.78 m/s, and 3.01 m/s respectively/Thus, the site consists mainly primarily classes-I of wind speed even at the extrapolated heights.

Keywords: artificial neural networks, forecasting, min-max normalization, wind speed

Procedia PDF Downloads 62

Authors: Sabyasachi Biswas, Indrajit Ghosh

Abstract:

The random and heterogeneous behavior of vehicles in India puts up a greater challenge for researchers. Stop-and-go modeling at signalized intersections under heterogeneous traffic conditions has remained one of the most sought-after fields. Vehicles are often caught up in the dilemma zone and are unable to take quick decisions whether to stop or cross the intersection. This hampers the traffic movement and may lead to accidents. The purpose of this work is to develop a stop and go prediction model that depicts the drivers’ decision during the yellow time at signalised intersections. To accomplish this, certain traffic parameters were taken into account to develop surrogate model. This research investigated the Stop and Go behavior of the drivers by collecting data from 4-signalized intersections located in two major Indian cities. Model was developed to predict the drivers’ decision making during the yellow phase of the traffic signal. The parameters used for modeling included distance to stop line, time to stop line, speed, and length of the vehicle. A Kriging base surrogate model has been developed to investigate the drivers’ decision-making behavior in amber phase. It is observed that the proposed approach yields a highly accurate result (97.4 percent) by Gaussian function. It was observed that the accuracy for the crossing probability was 95.45, 90.9 and 86.36.11 percent respectively as predicted by the Kriging models with Gaussian, Exponential and Linear functions.

Keywords: decision-making decision, dilemma zone, surrogate model, Kriging

Procedia PDF Downloads 302

Authors: Sarim Ahmad

Abstract:

The Single Cell Gel Electrophoresis Assay (SCGE, known as comet assay) is a potential, uncomplicated, sensitive and state-of-the-art technique for quantitating DNA damage at individual cell level and repair from in vivo and in vitro samples of eukaryotic cells and some prokaryotic cells, being popular in its widespread use in various areas including human biomonitoring, genotoxicology, ecological monitoring and as a tool for research into DNA damage or repair in different cell types in response to a range of DNA damaging agents, cancer risk and therapy. The method involves the encapsulation of cells in a low-melting-point agarose suspension, lysis of the cells in neutral or alkaline (pH > 13) conditions, and electrophoresis of the suspended lysed cells, resulting in structures resembling comets as observed by fluorescence microscopy; the intensity of the comet tail relative to the head reflects the number of DNA breaks. The likely basis for this is that loops containing a break lose their supercoiling and become free to extend towards the anode. This is followed by visual analysis with staining of DNA and calculating fluorescence to determine the extent of DNA damage. This can be performed by manual scoring or automatically by imaging software. The assay can, therefore, predict an individual’s tumor sensitivity to radiation and various chemotherapeutic drugs and further assess the oxidative stress within tumors and to detect the extent of DNA damage in various cancerous and precancerous lesions of oral cavity.

Keywords: comet assay, single cell gel electrophoresis, DNA damage, early detection test

Procedia PDF Downloads 284

Authors: Deeman Yousif Mahmood, Mohammed Abdullah Hussein

Abstract:

The goal of a network-based intrusion detection system is to classify activities of network traffics into two major categories: normal and attack (intrusive) activities. Nowadays, data mining and machine learning plays an important role in many sciences; including intrusion detection system (IDS) using both supervised and unsupervised techniques. However, one of the essential steps of data mining is feature selection that helps in improving the efficiency, performance and prediction rate of proposed approach. This paper applies unsupervised K-means clustering algorithm with information gain (IG) for feature selection and reduction to build a network intrusion detection system. For our experimental analysis, we have used the new NSL-KDD dataset, which is a modified dataset for KDDCup 1999 intrusion detection benchmark dataset. With a split of 60.0% for the training set and the remainder for the testing set, a 2 class classifications have been implemented (Normal, Attack). Weka framework which is a java based open source software consists of a collection of machine learning algorithms for data mining tasks has been used in the testing process. The experimental results show that the proposed approach is very accurate with low false positive rate and high true positive rate and it takes less learning time in comparison with using the full features of the dataset with the same algorithm.

Keywords: information gain (IG), intrusion detection system (IDS), k-means clustering, Weka

Procedia PDF Downloads 285

Authors: Hamdi Amroun, Yacine Benziani, Mehdi Ammi

Abstract:

In this paper, we propose an approach of detecting the behavior of the viewers of a TV program in a non-controlled environment. The experiment we propose is based on the use of three types of connected objects (smartphone, smart watch, and a connected remote control). 23 participants were observed while watching their TV programs during three phases: before, during and after watching a TV program. Their behaviors were detected using an approach based on The Dempster Shafer Theory (DST) in two phases. The first phase is to approximate dynamically the mass functions using an approach based on the correlation coefficient. The second phase is to calculate the approximate mass functions. To approximate the mass functions, two approaches have been tested: the first approach was to divide each features data space into cells; each one has a specific probability distribution over the behaviors. The probability distributions were computed statistically (estimated by empirical distribution). The second approach was to predict the TV-viewing behaviors through the use of classifiers algorithms and add uncertainty to the prediction based on the uncertainty of the model. Results showed that mixing the fusion rule with the computation of the initial approximate mass functions using a classifier led to an overall of 96%, 95% and 96% success rate for the first, second and third TV-viewing phase respectively. The results were also compared to those found in the literature. This study aims to anticipate certain actions in order to maintain the attention of TV viewers towards the proposed TV programs with usual connected objects, taking into account the various uncertainties that can be generated.

Keywords: Iot, TV-viewing behaviors identification, automatic classification, unconstrained environment

Procedia PDF Downloads 223

Authors: Ali Akyar, Osman Serdar Gedik

Abstract:

Depth estimation is a challenging computer vision task that involves estimating the distance between objects in a scene and the camera. It predicts how far each pixel in the 2D image is from the capturing point. There are some important Monocular Depth Estimation (MDE) studies that are based on Vision Transformers (ViT). We benchmark three major studies. The first work aims to build a simple and powerful foundation model that deals with any images under any condition. The second work proposes a method by mixing multiple datasets during training and a robust training objective. The third work combines generalization performance and state-of-the-art results on specific datasets. Although there are studies with thermal images too, we wanted to benchmark these three non-thermal, state-of-the-art studies with a hybrid image dataset which is taken by Multi-Spectral Dynamic Imaging (MSX) technology. MSX technology produces detailed thermal images by bringing together the thermal and visual spectrums. Using this technology, our dataset images are not blur and poorly detailed as the normal thermal images. On the other hand, they are not taken at the perfect light conditions as RGB images. We compared three methods under test with our thermal dataset which was not done before. Additionally, we propose an image enhancement deep learning model for thermal data. This model helps extract the features required for monocular depth estimation. The experimental results demonstrate that, after using our proposed model, the performance of these three methods under test increased significantly for thermal image depth prediction.

Keywords: monocular depth estimation, thermal dataset, benchmarking, vision transformers

Procedia PDF Downloads 18

Authors: Mohd Khairezan Rahmat

Abstract:

Since the impetus of becoming a develop country by the year 2020, the Malaysian government have been proactive in strengthening the integration of ICT into the national educational system. Teacher-education programs have the responsibility to prepare the nation future teachers by instilling in them the desire, confidence, and ability to fully utilized the potential of ICT into their instruction process. In an effort to fulfill this responsibility, teacher-education program are beginning to create alternatives means for preparing cutting-edge teachers. One of the alternatives is the student’s learning portal. In line with this mission, this study investigates the Faculty of Education, University Teknologi MARA (UiTM) pre-service teachers’ perception of usefulness, attitude, and ability toward the usage of the university learning portal, known as iLearn. The study also aimed to predict factors that might hinder the pre-service teachers’ decision to used iLearn as their platform in learning. The Structural Equation Modeling (SEM), was employed in analyzed the survey data. The suggested findings informed that pre-service teacher’s successful integration of the iLearn was highly influenced by their perception of usefulness of the system. The findings also suggested that the more familiar the pre-service teacher with the iLearn, the more possibility they will use the system. In light of similar study, the present findings hope to highlight the important to understand the user’s perception toward any proposed technology.

Keywords: e-learning, prediction factors, pre-service teacher, structural equation modeling (SEM)

Procedia PDF Downloads 323

Authors: Prabal Singh Verma

Abstract:

Electrostatic Waves in plasma have emerged as a new source for the acceleration of charged particles. The accelerated particles have a wide range of applications, for example in cancer therapy to cutting and melting of hard materials. The maximum acceleration can only be achieved when the amplitude of the plasma wave stays below a critical limit known as wave-breaking amplitude. Beyond this limit amplitude of the wave diminishes dramatically as the coherent energy of the wave starts to convert into random kinetic energy. In this work, spatiotemporal evolution of non-relativistic electrostatic waves in a cold plasma has been studied in the wave-breaking regime using a 1D particle-in-cell simulation (PIC). It is found that plasma gets heated after the wave-breaking but a fraction of initial energy always remains with the remnant wave in the form of Bernstein-Greene-Kruskal (BGK) mode in warm plasma. Another interesting finding of this work is that the frequency of the resultant BGK wave is found be below electron plasma frequency which decreases with increasing initial amplitude and the acceleration mechanism after the wave-breaking is also found to be different from the previous work. In order to explain the results observed in the numerical experiments, a simplified theoretical model is constructed which exhibits a good agreement with the simulation. In conclusion, it is shown in this work that electrostatic waves get shower after the wave-breaking and a fraction of initial coherent energy always remains with remnant wave. These investigations have direct relevance in wakefield acceleration experiments.

Keywords: nonlinear plasma waves, longitudinal, wave-breaking, wake-field acceleration

Procedia PDF Downloads 368

Authors: Marina Lazar Chandy, N. Kannan, Rajendra Patil, Vinod Mathew, Ajmal Mohamed, P. K. Sreeja, Renju Jose

Abstract:

Introduction- Arecoline, a major constituent of arecanut has shown to have some effect on liver. The use of arecanut is found to be the most common etiological factor for the development of Oral Submucous fibrosis (O.S.M.F). The effect of arecanut usage on liver in patients with O.S.M.F needs to be assessed. Lipids play a role in structural maintenance of cell. Alterations of lipid profile were noted in cancer patients. O.S.M.F being a precancerous lesion can have some effect on the level of lipids in the body. Objectives: This study was done to assess the alterations in liver enzymes (Serum Glutamic Pyruvic Transaminase(S.G.P.T ,Serum Glutamic Oxaloacetic Transaminase(S.G.O.T)) and lipid metabolism (High Density Lipoprotien(H.D.L) and Apo Lipoprotien A1 (Apo A1)) in patients with O.S.M.F. Methods-130 patients were taken for the study,100 patients with O.S.M.F and 30 as control group without O.S.M.F. Fasting blood sugar levels were taken, centrifuged and analyzed for S.G.P.T,S.G.O.T, H.D.L and Apo A1 using semi automated spectrophotometer. Results: After statistical analysis, it was concluded that there is an elevation of levels of S.G.P.T, S.G.O.T, and decreased levels of H.D.L, Apo A1 for O.S.M.F group when compared with control group. With increased grade of O.S.M.F. and duration of habit, S.G.P.T. & S.G.O.T. increased whereas, H.D.L. & Apo A1 decreased. All the values were statistically significant at p<0.01.

Keywords: apolipoprotien A1, high density lipoprotien, oral submucous fibrosis, serum glutamic oxaloacetic transaminase

Procedia PDF Downloads 316

Authors: Amir Alani, Mojtaba Mahmoodian, Anna Romanova, Asaad Faramarzi

Abstract:

Pipelines are extensively used engineering structures which convey fluid from one place to another. Most of the time, pipelines are placed underground and are encumbered by soil weight and traffic loads. Corrosion of pipe material is the most common form of pipeline deterioration and should be considered in both the strength and serviceability analysis of pipes. The study in this research focuses on concrete pipes in sewage systems (concrete sewers). This research firstly investigates how to involve the effect of corrosion as a time dependent process of deterioration in the structural and failure analysis of this type of pipe. Then three probabilistic time dependent reliability analysis methods including the first passage probability theory, the gamma distributed degradation model and the Monte Carlo simulation technique are discussed and developed. Sensitivity analysis indexes which can be used to identify the most important parameters that affect pipe failure are also discussed. The reliability analysis methods developed in this paper contribute as rational tools for decision makers with regard to the strengthening and rehabilitation of existing pipelines. The results can be used to obtain a cost-effective strategy for the management of the sewer system.

Keywords: reliability analysis, service life prediction, Monte Carlo simulation method, first passage probability theory, gamma distributed degradation model

Procedia PDF Downloads 447

Authors: Majid Farsadrooh, Mehran Feizi-Dehnayebi

Abstract:

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

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

Procedia PDF Downloads 64

Authors: Maria Pintea, Nigel Mason

Abstract:

Induced chemistry is one of the newest pathways in the nanotechnology field with applications in the focused electron beam induced processes for deposition of nm scale structures. Si(OPr)₄ and Ti(OEt)₄ are two of the precursors that have not been so extensively researched, though highly sought for semiconductor and medical applications fields, the two compounds make good candidates for FEBIP and are the subject of velocity slice map imaging analysis for deposition purposes, offering information on kinetic energies, fragmentation channels, and angular distributions. The velocity slice map imaging technique is a method used for the characterization of molecular dynamics of the molecule and the fragmentation channels as a result of induced chemistry. To support the gas-phase analysis, Meso-Bio-Nano simulations of irradiation dynamics studies are employed with final results on Fe(CO)₅ deposited on various substrates. The software is capable of running large scale simulations for complex biomolecular, nano- and mesoscopic systems with applications to thermos-mechanical DNA damage, complex materials, gases, nanoparticles for cancer research and deposition applications for nanotechnology, using a large library of classical potentials, many-body force fields, molecular force fields involved in the classical molecular dynamics.

Keywords: focused electron beam induced deposition, FEBID, induced chemistry, molecular dynamics, velocity map slice imaging

Procedia PDF Downloads 99

Authors: Naresh Reddy Kolanu

Abstract:

The stability and collapse behavior of thin-walled composite structures, particularly carbon fiber-reinforced plastic (CFRP) panels, are paramount concerns for structural designers. Accurate prediction of collapse loads necessitates precise modeling of damage evolution in the post-buckling regime. This study conducts a comparative assessment of various finite element (FE) methodologies employed in predicting post-buckling collapse in stiffened CFRP panels. A systematic approach is adopted, wherein FE models with various damage capabilities are constructed and analyzed. The study investigates the influence of interacting intra- and interlaminar damage modes on the post-buckling response and failure behavior of the stiffened CFRP structure. Additionally, the capabilities of shell and brick FE-based models are evaluated and compared to determine their effectiveness in capturing the complex collapse behavior. Conclusions are drawn through quantitative comparison with experimental results, focusing on post-buckling response and collapse load. This comprehensive evaluation provides insights into the most effective FE methodologies for accurately predicting the collapse behavior of stiffened CFRP panels, thereby aiding structural designers in enhancing the stability and safety of composite structures.

Keywords: CFRP stiffened panels, delamination, Hashin’s failure, post-buckling, progressive damage model

Procedia PDF Downloads 25

Authors: S. P. Gomes, D. C. Goncalves, E. Ribeiro, M. C. L. Seelaender

Abstract:

Skin is susceptible to photo damage induced by exposure to sunlight, or ultraviolet (UV) radiation, which induces breakdown of extracellular matrix, DNA degradation, skin cell lesion and apoptosis, and development of cancer. Phytonutrients demonstrate protective effects against UV damage. The purpose of this study was evaluating the effect of an antioxidant juice (AJ) contaning Brazilian natural products upon skin damage. The juice was produced by Metabolics®. Male Wistar rats were divided in 4 groups: Animals receiving the antioxidant juice (AJ): orange, carrot, honey, tomato extract, avocado, ginger and camu-camu (Brazilian fruit, a major source of vitamin C) ad libitum for 21 days; or water (C), subdivided in groups exposed or not to UV radiation for 2 non consecutive days, during five hours each day, after 15 days of juice supplementation. On the 22nd day, rats were killed by decapitation and epithelium samples from the dorsal skin removed, fixed in bouin and embedded in paraffin. The sections were stained with hematoxylin and eosin or mallory and picrosirius red. Isolated DNA was submitted to electrophoresis (1.8% agarose gel, 0.5% ethidium bromide). UV radiation significantly induced sunburn of superficial epithelial cells of C, AJ treatment reduced this effect. Collagen changes were observed in UV groups, yet AJ treatment prevented collagen degradation. UV radiation induced significant DNA degradation, in C, which was prevented by AJ treatment. The antioxidant juice consumed chronically protected against acute skin damage.

Keywords: nutraceuticals, antioxidants, photoprotection, uv radiation

Procedia PDF Downloads 610

Authors: Milica Karadzic, Lidija Jevric, Sanja Podunavac-Kuzmanovic, Strahinja Kovacevic, Sinisa Markov, Aleksandar Okljesa, Andrea Nikolic, Marija Sakac, Katarina Penov Gasi

Abstract:

This study considered the microbiological activity determination and molecular docking study for selected steroid derivatives of biomedical importance. Minimal inhibitory concentration (MIC) was determined for steroid derivatives against Staphylococcus aureus using macrodilution method. Some of the investigated steroid derivatives express bacteriostatic effect against Staphylococcus aureus. Molecular docking approaches are the most widely used techniques for predicting the binding mode of a ligand. Molecular docking study was done for steroid derivatives for androgen receptor negative prostate cancer cell line (PC-3) toward Human Cytochrome P450 CYP17A1. The molecules that had the smallest experimental IC50 values confirmed their ability to dock into active place using suitable molecular docking procedure. The binding disposition of those molecules was thoroughly investigated. Microbiological analysis and molecular docking study were conducted with aim to additionally characterize selected steroid derivatives for future investigation regarding their biological activity and to estimate the binding-affinities of investigated derivatives. This article is based upon work from COST Action (TD1305), supported by COST (European Cooperation and Science and Technology).

Keywords: binding affinity, minimal inhibitory concentration, molecular docking, pc-3 cell line, staphylococcus aureus, steroids

Procedia PDF Downloads 352

Authors: Leonard D. Agana, Wendell Ace Dela Cruz, Arjan C. Lingaya, Bonifacio T. Doma Jr.

Abstract:

The purpose of this paper is to study the predict the fuel performance parameters, which include drivability index (DI), vapor lock index (VLI), and vapor lock potential using distillation curve and Reid vapor pressure (RVP) of dual alcohol-gasoline fuel blends. Distillation curve and Reid vapor pressure were predicted using artificial neural networks (ANN) with macroscopic properties such as boiling points, RVP, and molecular weights as the input layers. The ANN consists of 5 hidden layers and was trained using Bayesian regularization. The training mean square error (MSE) and R-value for the ANN of RVP are 91.4113 and 0.9151, respectively, while the training MSE and R-value for the distillation curve are 33.4867 and 0.9927. Fuel performance analysis of the dual alcohol–gasoline blends indicated that highly volatile gasoline blended with dual alcohols results in non-compliant fuel blends with D4814 standard. Mixtures of low-volatile gasoline and 10% methanol or 10% ethanol can still be blended with up to 10% C3 and C4 alcohols. Intermediate volatile gasoline containing 10% methanol or 10% ethanol can still be blended with C3 and C4 alcohols that have low RVPs, such as 1-propanol, 1-butanol, 2-butanol, and i-butanol. Biography: Graduate School of Chemical, Biological, and Materials Engineering and Sciences, Mapua University, Muralla St., Intramuros, Manila, 1002, Philippines

Keywords: dual alcohol-gasoline blends, distillation curve, machine learning, reid vapor pressure

Procedia PDF Downloads 88

Authors: Jia Zhang, Fengmei Yao, Yanjing Tan

Abstract:

The accurate estimation of crop yield is of great importance for the food security. In this study, a process-based mechanism model was modified to estimate yield of C4 crop by modifying the carbon metabolic pathway in the photosynthesis sub-module of the RS-P-YEC (Remote-Sensing-Photosynthesis-Yield estimation for Crops) model. The yield was calculated by multiplying net primary productivity (NPP) and the harvest index (HI) derived from the ratio of grain to stalk yield. The modified RS-P-YEC model was used to simulate maize yield in the Northeast China Plain during the period 2002-2011. The statistical data of maize yield from study area was used to validate the simulated results at county-level. The results showed that the Pearson correlation coefficient (R) was 0.827 (P < 0.01) between the simulated yield and the statistical data, and the root mean square error (RMSE) was 712 kg/ha with a relative error (RE) of 9.3%. From 2002-2011, the yield of maize planting zone in the Northeast China Plain was increasing with smaller coefficient of variation (CV). The spatial pattern of simulated maize yield was consistent with the actual distribution in the Northeast China Plain, with an increasing trend from the northeast to the southwest. Hence the results demonstrated that the modified process-based model coupled with remote sensing data was suitable for yield prediction of maize in the Northeast China Plain at the spatial scale.

Keywords: process-based model, C4 crop, maize yield, remote sensing, Northeast China Plain

Procedia PDF Downloads 358

Authors: Allen Yushark Fosu, Ndue Kanari, James Vaughan, Alexandre Changes

Abstract:

Spodumene is a lithium-bearing mineral of great interest due to increasing demand of lithium in emerging electric and hybrid vehicles. The conventional method of processing the mineral for the metal requires inevitable thermal transformation of α-phase to the β-phase followed by roasting with suitable reagents to produce lithium salts for downstream processes. The selection of appropriate reagent for roasting is key for the success of the process and overall lithium recovery. Several researches have been conducted to identify good reagents for the process efficiency, leading to sulfation, alkaline, chlorination, fluorination, and carbonizing as the methods of lithium recovery from the mineral.HSC Chemistry is a thermochemical software that can be used to model metallurgical process feasibility and predict possible reaction products prior to experimental investigation. The software was employed to investigate and explain the various reagent characteristics as employed in literature during spodumene roasting up to 1200°C. The simulation indicated that all used reagents for sulfation and alkaline were feasible in the direction of lithium salt production. Chlorination was only feasible when Cl2 and CaCl2 were used as chlorination agents but not NaCl nor KCl. Depending on the kind of lithium salt formed during carbonizing and fluorination, the process was either spontaneous or nonspontaneous throughout the temperature range investigated. The HSC software was further used to simulate and predict some promising reagents which may be equally good for roasting the mineral for efficient lithium extraction but have not yet been considered by researchers.

Keywords: thermochemical modelling, HSC chemistry software, lithium, spodumene, roasting

Procedia PDF Downloads 150

Authors: Nagwa Mourad Abdelazeem, Marwa El-hussieny

Abstract:

Multicomponent reactions (MCRs), one-pot reactions form products from more than two different starting compounds. (MCRs) are ideal reaction systems leading to high structural diversity and molecular complexity through a single transformation. (MCRs) have a lot of advantage such as higher yield, less waste generation, use of readily available starting materials and high atom. (MCRs) provide a rapid process for efficient synthesis of key structures in discovery of drug on the other hand silica sulfuric acid (SSA) has been used as an efficient heterogeneous catalyst for many organic transformations. (SSA) is low cost, ease of preparation, catalyst recycling, and ease of handling, so in this article we used 2-(thiophen-2-yl)-1H-indole, N-substituted anilines and aldehyde in the presence of silica sulfuric acid (SSA) as a catalyst in water as solvent at room temperature to prepare 3,3'-(phenylmethylene)bis(2-(thiophen-2-yl)-1H-indole) and N-methyl-4-(phenyl(2-(thiophen-2-yl)-1H-indol-3-yl)methyl)aniline derivatives Via one-pot reaction. Compound 2-(thiophen-2-yl)-1H-indole belongs to the ubiquitous class of indoles which enjoy broad synthetic, biological and industrial applications ]. Cancer is considered the first or second most common reason of death all through the world. So the synthesized compounds will be tested as anticancer. We expected the synthesized compounds will give good results comparison to the reference drug.

Keywords: aldehydes, aza-friedel-crafts reaction, indole, multicomponent reaction

Procedia PDF Downloads 81

Authors: Rezvan Ravanfar Haghighi, S. Chatterjee, Pratik Kumar, V. C. Vani, Priya Jagia, Sanjiv Sharma, Susama Rani Mandal, R. Lakshmy

Abstract:

The dual energy computed tomography (DECT) aims at noting the HU(V) values for the sample at two different voltages V=V1, V2 and thus obtain the electron densities (ρe) and effective atomic number (Zeff) of the substance. In the present paper, we aim to obtain a numerical algorithm by which (ρe, Zeff) can be obtained from the HU(100) and HU(140) data, where V=100, 140 kVp. The idea is to use this inversion method to characterize and distinguish between the lipid and fibrous coronary artery plaques.With the idea to develop the inversion algorithm for low Zeff materials, as is the case with non calcified coronary artery plaque, we prepare aqueous samples whose calculated values of (ρe, Zeff) lie in the range (2.65×1023≤ ρe≤ 3.64×1023 per cc ) and (6.80≤ Zeff ≤ 8.90). We fill the phantom with these known samples and experimentally determine HU(100) and HU(140) for the same pixels. Knowing that the HU(V) values are related to the attenuation coefficient of the system, we present an algorithm by which the (ρe, Zeff) is calibrated with respect to (HU(100), HU(140)). The calibration is done with a known set of 20 samples; its accuracy is checked with a different set of 23 known samples. We find that the calibration gives the ρe with an accuracy of ± 4% while Zeff is found within ±1% of the actual value, the confidence being 95%.In this inversion method (ρe, Zeff) of the scanned sample can be found by eliminating the effects of the CT machine and also by ensuring that the determination of the two unknowns (ρe, Zeff) does not interfere with each other. It is found that this algorithm can be used for prediction of chemical characteristic (ρe, Zeff) of unknown scanned materials with 95% confidence level, by inversion of the DECT data.

Keywords: chemical composition, dual-energy computed tomography, inversion algorithm

Procedia PDF Downloads 428

Authors: Nader Khalafian, Mohsen Ghaderi

Abstract:

Field observations have revealed many examples of structures which were damaged due to ground surface deformation caused by the faulting phenomena. In this paper some efforts were made in order to estimate the length and location of the ground surface where large displacements were created due to the reverse faulting. This research has conducted in two steps; (1) in the first step, a 2D explicit finite element model were developed using ABAQUS software. A subroutine for Mohr-Coulomb failure criterion with strain softening model was developed by the authors in order to properly model the stress strain behavior of the soil in the fault rapture zone. The results of the numerical analysis were verified with the results of available centrifuge experiments. Reasonable coincidence was found between the numerical and experimental data. (2) In the second step, the effects of the fault dip angle (δ), depth of soil layer (H), dilation and friction angle of sand (ψ and φ) and the amount of fault offset (d) on the soil surface displacement and fault rupture path were investigated. An artificial neural network-based model (ANN), as a powerful prediction tool, was developed to generate a general model for predicting faulting characteristics. A properly sized database was created to train and test network. It was found that the length and location of the zone of displaced ground surface can be accurately estimated using the proposed model.

Keywords: reverse faulting, surface deformation, numerical, neural network

Procedia PDF Downloads 415

Authors: Pattra Pukdeekiat, Siriluk Ruangrungrote

Abstract:

This work was originated to precisely determine direct solar radiation by using atmospheric physics models since the accurate prediction of solar radiation is necessary and useful for solar energy applications including atmospheric research. The possible models and techniques for a calculation of regional direct solar radiation were challenging and compulsory for the case of unavailable instrumental measurement. The investigation was mathematically governed by six astronomical parameters i.e. declination (δ), hour angle (ω), solar time, solar zenith angle (θz), extraterrestrial radiation (Iso) and eccentricity (E0) along with two atmospheric parameters i.e. air mass (mr) and dew point temperature at Bangna meteorological station (13.67° N, 100.61° E) in Bangkok, Thailand. Analyses of five models of solar radiation determination with the assumption of clear sky were applied accompanied by three statistical tests: Mean Bias Difference (MBD), Root Mean Square Difference (RMSD) and Coefficient of determination (R2) in order to validate the accuracy of obtainable results. The calculated direct solar radiation was in a range of 491-505 Watt/m2 with relative percentage error 8.41% for winter and 532-540 Watt/m2 with relative percentage error 4.89% for summer 2014. Additionally, dataset of seven continuous days, representing both seasons were considered with the MBD, RMSD and R2 of -0.08, 0.25, 0.86 and -0.14, 0.35, 3.29, respectively, which belong to Kumar model for winter and CSR model for summer. In summary, the determination of direct solar radiation based on atmospheric models and empirical equations could advantageously provide immediate and reliable values of the solar components for any site in the region without a constraint of actual measurement.

Keywords: atmospheric physics models, astronomical parameters, atmospheric parameters, clear sky condition

Procedia PDF Downloads 398

Authors: João Filipe Papel, Tatsuji Munaka

Abstract:

With society's aging and the number of elderly with dementia rising, researchers have been actively studying how to support the elderly in the early stages of dementia with the objective of allowing them to have a better life quality and as much as possible independence. To make this possible, most researchers in this field are using the Internet Of Things to monitor the elderly activities and assist them in performing them. The most common sensor used to monitor the elderly activities is the Camera sensor due to its easy installation and configuration. The other commonly used sensor is the sound sensor. However, we need to consider privacy when using these sensors. This research aims to develop a system capable of predicting the early stages of dementia based on monitoring and controlling the elderly activities of daily living. To make this system possible, some issues need to be addressed. First, the issue related to elderly privacy when trying to detect their Activities of Daily Living. Privacy when performing detection and monitoring Activities of Daily Living it's a serious concern. One of the purposes of this research is to achieve this detection and monitoring without putting the privacy of the elderly at risk. To make this possible, the study focuses on using an approach based on using Magnet Sensors to collect binary data. The second is to use the data collected by monitoring Activities of Daily Living to predict the early stages of Dementia. To make this possible, the research team suggests developing a proprietary ontology combined with both data-driven and knowledge-driven.

Keywords: dementia, activity recognition, magnet sensors, ontology, data driven and knowledge driven, IoT, activities of daily living

Procedia PDF Downloads 87

Authors: A. M. John-Otumu, M. M. Rahman, M. C. Onuoha, E. P. Ojonugwa

Abstract:

A Convolutional Neural Network (CNN) model for predicting Lassa fever was built using Python 3.8.0 programming language, alongside Keras 2.2.4 and TensorFlow 2.6.1 libraries as the development environment in order to reduce the current high risk of Lassa fever in West Africa, particularly in Nigeria. The study was prompted by some major flaws in existing conventional laboratory equipment for diagnosing Lassa fever (RT-PCR), as well as flaws in AI-based techniques that have been used for probing and prognosis of Lassa fever based on literature. There were 15,679 blood smear microscopic image datasets collected in total. The proposed model was trained on 70% of the dataset and tested on 30% of the microscopic images in avoid overfitting. A 3x3x3 convolution filter was also used in the proposed system to extract features from microscopic images. The proposed CNN-based model had a recall value of 96%, a precision value of 93%, an F1 score of 95%, and an accuracy of 94% in predicting and accurately classifying the images into clean or infected samples. Based on empirical evidence from the results of the literature consulted, the proposed model outperformed other existing AI-based techniques evaluated. If properly deployed, the model will assist physicians, medical laboratory scientists, and patients in making accurate diagnoses for Lassa fever cases, allowing the mortality rate due to the Lassa fever virus to be reduced through sound decision-making.

Keywords: artificial intelligence, ANN, blood smear, CNN, deep learning, Lassa fever

Procedia PDF Downloads 101