Search results for: molecular modelling

Authors: Tivani Phosa Mashamba-Thompson, Mahmoud E. S. Soliman

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To date, the cause of neurodegeneration is not well understood and diseases that stem from neurodegeneration currently have no known cures. Cathepsin B (CB) enzyme is known to be involved in the production of peptide neurotransmitters and toxic peptides in neurodegenerative diseases (NDs). CA-074Me is a membrane-permeable irreversible selective cathepsin B (CB) inhibitor as confirmed by in vivo studies. Due to the lack of the crystal structure, the binding mode of CA-074Me with the human CB at molecular level has not been previously reported. The main aim of this study is to gain an insight into the binding mode of CB CA-074Me to human CB using various computational tools. Herein, molecular dynamics simulations, binding free energy calculations and per-residue energy decomposition analysis were employed to accomplish the aim of the study. Another objective was to identify novel CB inhibitors based on the structure of CA-074Me using fragment based drug design using scaffold hoping drug design approach. Results showed that two of the designed ligands (hit 1 and hit 2) were found to have better binding affinities than the prototype inhibitor, CA-074Me, by ~2-3 kcal/mol. Per-residue energy decomposition showed that amino acid residues Cys29, Gly196, His197 and Val174 contributed the most towards the binding. The Van der Waals binding forces were found to be the major component of the binding interactions. The findings of this study should assist medicinal chemist towards the design of potential irreversible CB inhibitors.

Keywords: cathepsin B, scaffold hopping, docking, molecular dynamics, binding-free energy, neurodegerative diseases

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Authors: Tosin Deborah Akanbi, Adeyemi Oluwaseun Adepoju, Hameed Olusegun Adebambo, Akinloye Fatai Lawal

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Building information modelling (BIM) is a process that starts with the development of a sequential 3D design and encourages data administration, organization, and visualization throughout the life span of a facility (drawings, construction, and supervision). The implementation of building information modelling has been slow in recent years, and this is due to some prominent barriers that hinder its adoption. In this regard, the study aims to examine the significant barriers that influence the adoption of building information modelling in the Lagos state construction industry. Data were gathered through a questionnaire survey with 332 construction professionals in the study area. Three online structured interviews were conducted to support and validate the findings of the quantitative analysis. The results revealed that interest (lack of awareness and understanding of BIM, absence of in-house BIM competent professionals, and unavailability of BIM competent professionals in the labour market), legal (lack of policies and regulations on copyright ownership and lack of enforcement from government agencies and industry leaderships) and professional (people’s inability or refusal to learn new technologies and processes, waste in time and human resource and lack of clarity of professional roles in BIM) barriers are the major barriers influencing the adoption of BIM. The results also revealed that six final themes were generated, namely: finance barriers, industry barriers, interest barriers, leadership barriers, legal barriers, and professional barriers. Thus, there is a need for policymakers to design and implement policies (regulatory, economic, and information) to promote financial schemes to support construction firms and professionals and to reduce financial barriers. It is also important for the government to lay down rules and regulations that must be enforced among the construction professionals and firms in the Lagos state construction industry.

Keywords: BIM barriers, BIM adoption characteristics, construction industry, Lagos State Nigeria

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Authors: C. W. F. Che Wan Putra, M. Alshawi, M. S. Al Ahbabi, M. Jabakhanji

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Much of the waste that is generated throughout the life-cycle of a building is mainly related to project stakeholders not having access to information that others have created. This results in waste and high costs. Over the past decade, however, the industry reacted to these challenges by adopting effective procurement approaches, such as partnering and design and build, to improve collaboration and communication among projects’ stakeholders. Most recently, there is a focus on creating and reusing digital project information of stakeholders throughout the life-cycle to facilitate the exchange of information among partners. This shift is based around BIM (Building Information Modelling) and collaborative environment (IPD). The power of collaborative BIM goes beyond improving efficiency. Sustainability, perhaps the most important challenge for the design and construction community, is at the intersection of BIM and collaborative project delivery, drawing strength from both. Due to these benefits, a research study has been carried out to investigate the need of BIM and IPD, on a large scale construction project which is procured on a traditional approach, i.e. design-bid-build. A qualitative research work including a semi-structured interview with project partners was conducted on a typical project in the UAE, whereby the selected project suffered from severe delays and cost overrun. This paper aims to bring about clear evidence to what most likely to happen to a typical construction project in spite of employing very good consultants, project manager and contractors and how these problems could have been avoided if BIM and IPD were deployed.

Keywords: building information modelling (BIM), integrated project delivery (IPD), collaborative environment, case study

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Authors: Supannika Klangphukhiew, Roongnapa Srichana, Rina Patramanon

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Cortisol has been used as a well-known commercial stress biomarker. A homeostasis response to psychological stress is indicated by an increased level of cortisol produced in hypothalamus-pituitary-adrenal (HPA) axis. Chronic psychological stress contributing to the high level of cortisol relates to several health problems. In this study, the cortisol biosensor was fabricated that mimicked the natural receptors. The artificial antibodies were prepared using molecular imprinted polymer technique that can imitate the performance of natural anti-cortisol antibody with high stability. Cortisol-molecular imprinted polymer (cortisol-MIP) was obtained using the multi-step swelling and polymerization protocol with cortisol as a target molecule combining methacrylic acid:acrylamide (2:1) with bisacryloyl-1,2-dihydroxy-1,2-ethylenediamine and ethylenedioxy-N-methylamphetamine as cross-linkers. Cortisol-MIP was integrated to the sensor. It was coated on the disposable screen-printed carbon electrode (SPCE) for portable electrochemical analysis. The physical properties of Cortisol-MIP were characterized by means of electron microscope techniques. The binding characteristics were evaluated via covalent patterns changing in FTIR spectra which were related to voltammetry response. The performance of cortisol-MIP modified SPCE was investigated in terms of detection range, high selectivity with a detection limit of 1.28 ng/ml. The disposable cortisol biosensor represented an application of MIP technique to recognize steroids according to their structures with feasibility and cost-effectiveness that can be developed to use in point-of-care.

Keywords: stress biomarker, cortisol, molecular imprinted polymer, screen-printed carbon electrode

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Authors: Olusola Akintunde Adediran

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This study examined differential effect of Gender difference in social interaction skill of pupils with autism using token economy and video modeling as intervention strategies. A pretest, posttest, control group, quasi-experimental research design was adopted in the study. 17 participants (11 males and 6 females) were selected purposively from 5 centres in Ibadan and randomized into three groups (token economy, video modeling and control groups). Two instruments were used in the study; Autism Spectrum Rating Scale (ASRS) for 299.00 Autistic Disorder (r = 0.82) and Children’s Self-report Social Skill Scale (CS4) (r= 0.93). A descriptive statistics was used to analyse the participants social interaction data based on intervention and gender, while inferential statistics of analysis of covariance (ANCOVA) and scheffe post-hoc measure was used to anlayse three null hypotheses tested at 0.05 level of significance. The results obtained indicated that there was a significant main effect of treatment on social interaction of participants, but there was no significant of main effect of gender on the social interaction of participants, hence, (F(2,14) = .741; p > .05, eta = .050). Lastly, there was no significant interaction effect of treatment and gender of the participants, hence (F(2,10) = 2.177; p > .05, eta 2 = 202). The study has contributed to the frontiers of knowledge by establishing that social interaction of autism is attainable when token economy and video modelling are used as treatment intervention, hence, they should be adopted by the teachers, curriculum planners and other stakeholders.

Keywords: social interaction, token economy, video modelling, autism, gender

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Authors: Thandeka Y. S. Jwara, Paul Musonge

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Traditionally, the complexity associated with implementing and controlling biological nutrient removal (BNR) in wastewater works (WWW) has been primarily in terms of balancing competing requirements for nitrogen and phosphorus removal, particularly with respect to the use of influent chemical oxygen demand (COD) as a carbon source for the microorganisms. Successful BNR optimization and modelling using WEST (Worldwide Engine for Simulation and Training) depend largely on the accurate fractionation of the influent COD. The different COD fractions have differing effects on the BNR process, and therefore, the influent characteristics need to be well understood. This study presents the fractionation results of primary wastewater effluent COD at one of South Africa’s wastewater works treating 65ML/day of mixed industrial and domestic effluent. The method used for COD fractionation was the oxygen uptake rate/respirometry method. The breakdown of the results of the analysis is as follows: 70.5% biodegradable COD (bCOD) and 29.5% of non-biodegradable COD (iCOD) in terms of the total COD. Further fractionation led to a readily biodegradable soluble fraction (SS) of 75%, a slowly degradable particulate fraction (XS) of 24%, a particulate non-biodegradable fraction (XI) of 50.8% and a non-biodegradable soluble fraction (SI) of 49.2%. The fractionation results demonstrate that the primary effluent has good COD characteristics, as shown by the high level of the bCOD fraction with Ss being higher than Xs. This means that the microorganisms have sufficient substrate for the BNR process and that these components can now serve as inputs to the WEST Model for the plant under study.

Keywords: chemical oxygen demand, COD fractionation, wastewater modelling, wastewater optimization

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Authors: Desta Gebretekle Shiferaw, Balakrishna Kalluraya

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Oxadiazoles and their derivatives with thioether functionalities represent a new and exciting class of physiologically active heterocyclic compounds. Several molecules with these moieties play a vital role in pharmaceuticals because of their diverse biological activities. This paper describes a new class of 1,3,4- oxadiazole-2-thioethers with acetophenone, coumarin, and N-phenyl acetamide residues (S-alkylation), with the hope that the addition of various biologically active molecules will have a synergistic effect on anticancer activity. The structure of the synthesized title compounds was determined by the combined methods of IR, proton-NMR, carbon-13-NMR, and mass spectrometry. Further, all the newly prepared molecules were assessed against their antioxidant activity. Furthermore, four compounds were assessed for their molecular docking interactions and cytotoxicity activity. The synthesized derivatives have shown moderate antioxidant activity compared to the standard BHA. The IC50 of the tilted molecules (11b, 11c, 13b, and 14b) observed for in vitro anti-cancer activities were 11.20, 15.73, 59.61, and 27.66 g/ml at 72-hour treatment time against the A549 cell lines, respectively. The tested compounds' biological evaluation showed that 11b is the most effective molecule in the series.

Keywords: antioxidant activity, cytotoxicity activity, molecular docking, 1, 3, 4-Oxadiazole-2 thioether derivatives

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Authors: Bhuvanesh Baniya

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Alzheimer disease is illnesses that are responsible for neuronal cell death and resulting in lifelong cognitive problems. Due to their unclear mechanism, there are no effective drugs available for the treatment. For a long time, herbal drugs have been used as a role model in the field of the drug discovery process. Holy basil in the Indian medicinal system (Ayurveda) is used for several neuronal disorders like insomnia and memory loss for decades. This study aims to identify active components of holy basil as potential inhibitors for the treatment of Alzheimer disease. To fulfill this objective, the Network pharmacology approach, gene ontology, pharmacokinetics analysis, molecular docking, and molecular dynamics simulation (MDS) studies were performed. A total of 7 active components in holy basil, 12 predicted neurodegenerative targets of holy basil, and 8063 Alzheimer-related targets were identified from different databases. The network analysis showed that the top ten targets APP, EGFR, MAPK1, ESR1, HSPA4, PRKCD, MAPK3, ABL1, JUN, and GSK3B were found as significant target related to Alzheimer disease. On the basis of gene ontology and topology analysis results, APP was found as a significant target related to Alzheimer’s disease pathways. Further, the molecular docking results to found that various compounds showed the best binding affinities. Further, MDS top results suggested could be used as potential inhibitors against APP protein and could be useful for the treatment of Alzheimer’s disease.

Keywords: holy basil, network pharmacology, neurodegeneration, active phytochemicals, molecular docking and simulation

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Authors: Boubaker Fezzani, Ridha Ben Cheikh, Tarek Rouissi

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In this work the original ADM1, implemented in the simulation software package MATLAB/Simulink, was modified and adapted and applied to reproduce the experimental results of the mesophilic anaerobic digestion of Esperto paper industry wastewater in a batch digester. The data set from lab-scale experiment runs were used to calibrate and validate the model. The simulations’ results indicated that the modified ADM1 was able to predict reasonably well the steady state results of gas flows, methane and carbon dioxide contents, pH and total volatile fatty acids (TVFA) observed with all influents concentrations.

Keywords: anaerobic digestion, mathematical modelling, Simulation, ADM1, batch digester, esparto paper industry effluent, mesophilic temperature

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Authors: Sarwat Jahan, Asker Rajin Rahman

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Management of offtake of any fluvial river is very sensitive in terms of long-term sustainability where the variation of water flow and sediment transport range are wide enough throughout a hydrological year. The Gorai River is a major distributary of the Ganges River in Bangladesh and is termed as a primary source of fresh water for the South-West part of the country. Every year, significant siltation of the Gorai offtake disconnects it from the Ganges during the dry season. As a result, the socio-economic and environmental condition of the downstream areas has been deteriorating for a few decades. To improve the overall situation of the Gorai offtake and its dependent areas, a study has been conducted by the Institute of Water Modelling, Bangladesh, in 2022. Using the mathematical morphological modeling tool MIKE 21C of DHI Water & Environment, Denmark, simulated results revealed the need for dredging/river training structures for offtake management at the Gorai offtake to ensure significant dry season flow towards the downstream. The dry season flow is found to increase significantly with the proposed river interventions, which also improves the environmental conditions in terms of salinity of the South-West zone of the country. This paper summarizes the primary findings of the analyzed results of the developed mathematical model for improving the existing condition of the Gorai River.

Keywords: Gorai river, mathematical modelling, offtake, siltation, salinity

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Authors: Mojtaba Mirmontazemi, Habibollah Dadgar

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Bone is the most common metastasis site in some advanced malignancies, such as prostate and breast cancer. Bone metastasis generally indicates fewer prognostic factors in these patients. Different radiological and molecular imaging modalities are used for detecting bone lesions. Molecular imaging including computed tomography, magnetic resonance imaging, planar bone scintigraphy, single-photon emission tomography, and positron emission tomography as noninvasive visualization of the biological occurrences has the potential to exact examination, characterization, risk stratification and comprehension of human being diseases. Also, it is potent to straightly visualize targets, specify clearly cellular pathways and provide precision medicine for molecular targeted therapies. These advantages contribute implement personalized treatment for each patient. Currently, NaF PET/CT has significantly replaced standard bone scintigraphy for the detection of bone metastases. On one hand, 68Ga-PSMA PET/CT has gained high attention for accurate staging of primary prostate cancer and restaging after biochemical recurrence. On the other hand, FDG PET/CT is not commonly used in osseous metastases of prostate and breast cancer as well as its usage is limited to staging patients with aggressive primary tumors or localizing the site of disease. In this article, we examine current studies about FDG, NaF, and PSMA PET/CT images in bone metastases diagnostic utility and assess response to treatment in patients with breast and prostate cancer.

Keywords: skeletal metastases, fluorodeoxyglucose, sodium fluoride, molecular imaging, precision medicine, prostate cancer (68Ga-PSMA-11)

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Authors: U. L. Fulco, E. L. Albuquerque, José X. Lima Neto, L. R. Da Silva

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The binding of the nonsteroidal anti-inflammatory drug ibuprofen (IBU) to human serum albumin (HSA) is investigated using density functional theory (DFT) calculations within a fragmentation strategy. Crystallographic data for the IBU–HSA supramolecular complex shows that the ligand is confined to a large cavity at the subdomain IIIA and at the interface between the subdomains IIA and IIB, whose binding sites are FA3/FA4 and FA6, respectively. The interaction energy between the IBU molecule and each amino acid residue of these HSA binding pockets was calculated using the Molecular Fractionation with Conjugate Caps (MFCC) approach employing a dispersion corrected exchange–correlation functional. Our investigation shows that the total interaction energy of IBU bound to HSA at binding sites of the fatty acids FA3/FA4 (FA6) converges only for a pocket radius of at least 8.5 °A, mainly due to the action of residues Arg410, Lys414 and Ser489 (Lys351, Ser480 and Leu481) and residues in nonhydrophobic domains, namely Ile388, Phe395, Phe403, Leu407, Leu430, Val433, and Leu453 (Phe206, Ala210, Ala213, and Leu327), which is unusual. Our simulations are valuable for a better understanding of the binding mechanism of IBU to albumin and can lead to the rational design and the development of novel IBU-derived drugs with improved potency.

Keywords: ibuprofen, human serum albumin, density functional theory, binding energies

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Authors: Hind O. Osman, Tilal Elsaman, Bashir A. Yousef, Esraa Elhadi, Aimun A. E. Ahmed, Eyman Mohamed Eltayib, Malik Suliman Mohamed, Magdi Awadalla Mohamed

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Epilepsy is the most common neurological condition and cause of substantial morbidity and mortality. In the present study, the molecular hybridization tool was adopted to obtain six Schiff bases of isatin and adamantane-1-carbohydrazide (18–23). Then, their anticonvulsant activity was evaluated using a pentylenetetrazole- (PTZ-) induced seizure model using phenobarbitone as a positive control. Our findings showed that compounds 18–23 provided significant protection against PTZ-induced seizure, and maximum activities were associated with compound 23. Moreover, all investigated compounds increased the latency of induced convulsion and reduced the duration of epilepsy, with compound 23 being the best. Interestingly, most of the synthesized molecules showed a reduction in neurological symptoms and severity of the seizure. Molecular docking studies suggest GABA-A receptor as a potential target, and in silico ADME screening revealed that the pharmaceutical properties of compound 23 are within the specified limit. Thus, compound 23 was identified as a promising candidate that warrants further drug discovery processes.

Keywords: isatin and adamantane, anticonvulsant activity, PTZ-induced seizure, molecular docking

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Authors: A. Buruzs, M. F. Hatwágner, A. Torma, L. T. Kóczy

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The development, operation and maintenance of Integrated Waste Management Systems (IWMS) affects essentially the sustainable concern of every region. The features of such systems have great influence on all of the components of sustainability. In order to reach the optimal way of processes, a comprehensive mapping of the variables affecting the future efficiency of the system is needed such as analysis of the interconnections among the components and modelling of their interactions. The planning of a IWMS is based fundamentally on technical and economical opportunities and the legal framework. Modelling the sustainability and operation effectiveness of a certain IWMS is not in the scope of the present research. The complexity of the systems and the large number of the variables require the utilization of a complex approach to model the outcomes and future risks. This complex method should be able to evaluate the logical framework of the factors composing the system and the interconnections between them. The authors of this paper studied the usability of the Fuzzy Cognitive Map (FCM) approach modelling the future operation of IWMS’s. The approach requires two input data set. One is the connection matrix containing all the factors affecting the system in focus with all the interconnections. The other input data set is the time series, a retrospective reconstruction of the weights and roles of the factors. This paper introduces a novel method to develop time series by content analysis.

Keywords: content analysis, factors, integrated waste management system, time series

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Authors: K. Bokreta, D. Benanaya

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The objective of this study is to examine the relative effectiveness of monetary and fiscal policy in Algeria using the econometric modelling techniques of cointegration and vector error correction modelling to analyse and draw policy inferences. The chosen variables of fiscal policy are government expenditure and net taxes on products, while the effect of monetary policy is presented by the inflation rate and the official exchange rate. From the results, we find that in the long-run, the impact of government expenditures is positive, while the effect of taxes is negative on growth. Additionally, we find that the inflation rate is found to have little effect on GDP per capita but the impact of the exchange rate is insignificant. We conclude that fiscal policy is more powerful then monetary policy in promoting economic growth in Algeria.

Keywords: economic growth, monetary policy, fiscal policy, VECM

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Authors: Asad Abbas, Muhammad Fezan Afzal, Muhammad Latif Anjum, Muhammad Azmat

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The Internet of Things (IoT) is used to link up real objects that use the internet to interact. IoT applications allow handling and operating the equipment in accordance with environmental needs, such as transportation and healthcare. IoT devices are linked together via a number of agents that act as a middleman for communications. The operation of a heat sensor differs indoors and outside because agent applications work with environmental variables. In this article, we suggest using Software Product Line (SPL) to model IoT agents and applications' features on an XML-based basis. The contextual diversity within the same domain of application can be handled, and the reusability of features is increased by XML-based feature modelling. For the purpose of managing contextual variability, we have embraced XML for modelling IoT applications, agents, and internet-connected devices.

Keywords: IoT agents, IoT applications, software product line, feature model, XML

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Authors: Dong Xie, Jun Zhao, Yiming Weng

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One of the challenges in dental cement biomaterials is how to make a restorative with mechanical strengths and wear resistance that are comparable to contemporary dental resin composites. Currently none of the dental cement restoratives has been used in high stress-bearing sites due to their low mechanical strengths and poor wear-resistance. The objective of this study was to synthesize and characterize the poly(alkenoic acid)s with different molecular structures, use these polymers to formulate a dental cement restorative, and study the effect of molecular structures on reaction kinetics, viscosity, and mechanical strengths of the formed polymers and cement restoratives. In this study, poly(alkenoic acid)s with different molecular structures were synthesized. The purified polymers were formulated with commercial Fuji II LC glass fillers to form the experimental cement restoratives. The reaction kinetics was studied via 1HNMR spectroscopy. The formed restoratives were evaluated using compressive strength, diametral tensile strength, flexural strength, hardness and wear-resistance tests. Specimens were conditioned in distilled water at 37 oC for 24 h prior to testing. Fuji II LC restorative was used as control. The results show that the higher the arm number and initiator concentration, the faster the reaction was. It was also found that the higher the arm number and branching that the polymer had, the lower the viscosity of the polymer in water and the lower the mechanical strengths of the formed restorative. The experimental restoratives were 31-53% in compressive strength, 37-55% in compressive modulus, 80-126% in diametral tensile strength, 76-94% in flexural strength, 4-21% in fracture toughness and 53-96% in hardness higher than Fuji II LC. For wear test, the experimental restoratives were only 5.4-13% of abrasive and 6.4-12% of attritional wear depths of Fuji II LC in each wear cycle. The aging study also showed that all the experimental restoratives increased their strength continuously during 30 days, unlike Fuji II LC. It is concluded that polymer molecular structures have significant and positive impact on mechanical properties of dental cement restoratives.

Keywords: dental materials, polymers, strength, biomaterials

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Authors: Abhishek Mangal, Kunal Tongaria, S. Mandal, Devendra Mohan

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Carbonation of reinforced concrete structures has emerged as one of the major challenges for Civil engineers across the world. With increasing emissions from various activities, carbon dioxide concentration in the atmosphere has been eve rising, enhancing its penetration in porous concrete, reaching steel bars and ultimately leading to premature failure. Several literatures have been published dealing with the various interdependent variables related to carbonation. However, with innumerable variability a generalization of these data proves to be a troublesome task. This paper looks into this carbonation anomaly in concrete structures caused by various external variables such as relative humidity, concentration of CO2, curing period and ambient temperature. Significant discussions and comparisons have been presented on the basis of various studies conducted with an aim to predict the depth of carbonation as a function of these multidimensional parameters using various numerical and statistical modelling techniques.

Keywords: carbonation, curing, exposure conditions, relative humidity

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Authors: Saule Mussabekova

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Forensic investigation of human teeth plays an important role in detection of crime, particularly in cases of personal identification of dead bodies changed by putrefactive processes or skeletonized bodies as well as when finding bodies of unknown persons. 152 teeth have been investigated; 85 of them belonged to men and 67 belonged to women taken from alive people of different age. Teeth have been investigated after extraction. Two types of teeth have been investigated: teeth without integrity violation of dental crown and teeth with different degrees of its violation. Additionally, 517 teeth have been investigated that were collected from dead bodies, 252 of which belonged to women and 265 belonged to men, whatever the cause of death with death limitation from 1 month to 20 years. Isohemagglutinating serums and Coliclons of different series have been used for the research of tooth-group specificity by serological methods according to the AB0 system. Standard protocols of different techniques have been used for DNA purification from teeth (by reagent Chelex 100 produced by Bio-Rad using reagent kit 'DNA IQTM System' produced by Promega company (USA) and using columns 'QIAamp DNA Investigator Kit' produced by Qiagen company). Results of comparative forensic investigation of human teeth using serological and molecular genetic methods have shown that use of serological methods for forensic identification is sensible only in cases of preselection prior to the next molecular genetic investigation as well as in cases of impossibility of corresponding genetic investigation for different objective reasons. A number of advantages of methods of molecular genetics in the dental investigation have been marked, particularly in putrefactive changes, in personal identification. Key moments of modern condition of personal identification have been reflected according to dental state. Prospective directions of advance preparation of material have been emphasized for identification of teeth in forensic practice.

Keywords: dental state, forensic identification, molecular genetic analysis, teeth

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Authors: Gebreslassie Gebru, Gurja Belay, Minister Birhanie, Mulalem Zenebe, Tadelle Dessie, Adriana Vallejo-Trujillo, Olivier Hanotte

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Livestock must adapt to changing environmental conditions, which can result in either phenotypic plasticity or irreversible phenotypic change. In this study, we combine Ecological Niche Modelling (ENM) and Phenotypic Distribution Modelling (PDM) to provide a comprehensive framework for understanding the ecological and phenotypic characteristics of indigenous chicken (Gallus gallus domesticus) ecotypes. This approach helped us to classify these ecotypes, differentiate their phenotypic traits, and identify associations between environmental variables and adaptive traits. We measured 297 adult indigenous chickens from various agro-ecologies, including 208 females and 89 males. A subset of the 22 measured traits was selected using stepwise selection, resulting in seven traits for each sex. Using ENM, we identified four agro-ecologies potentially harbouring distinct phenotypes of indigenous Tigray chickens. However, PDM classified these chickens into three phenotypical ecotypes. Chickens grouped in ecotype-1 and ecotype-3 exhibited superior adaptive traits compared to those in ecotype-2, with significant variance observed. This high variance suggests a broader range of trait expression within these ecotypes, indicating greater adaptation capacity and potentially more diverse genetic characteristics. Several environmental variables, such as soil clay content, forest cover, and mean temperature of the wettest quarter, were strongly associated with most phenotypic traits. This suggests that these environmental factors play a role in shaping the observed phenotypic variations. By integrating ENM and PDM, this study enhances our understanding of indigenous chickens' ecological and phenotypic diversity. It also provides valuable insights into their conservation and management in response to environmental changes.

Keywords: adaptive traits, agro-ecology, appendage, climate, environment, imagej, morphology, phenotypic variation

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Authors: Marsudi, Noor Hidayat, Ratno Bagus Edy Wibowo

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This paper considers a deterministic model for the transmission dynamics of HIV/AIDS in which condom campaign and treatment are both important for the disease management. In modelling of the spread of AIDS, the population is divided into six subpopulations, namely susceptible population, susceptible population who change their behavior due to education condom campaign, infected population, pre-AIDS population, treated population and full-blown AIDS population. We calculate the effective reproduction number using the next generation matrix method and investigate the existence and stability of the equilibrium points. A sensitivity analysis discovers parameters that have a high impact on effective reproduction number and should be targeted by intervention strategies. Numerical simulations are given to illustrate and verify our analytic results.

Keywords: HIV/AIDS, condom campaign, antiretroviral treatment, effective reproduction number, stability and sensitivity analysis

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Authors: Behrang Dadfar, Hossein Bidhendi, Jimmy Susetyo, John Paul Abbatangelo

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Finding structural demand under various conditions that a structure may experience during its service life is an important step towards structural life-cycle analysis. In this paper, structural demand for the precast concrete tunnel lining (PCTL) segments of Toronto’s 60-year-old subway tunnels is investigated. Numerical modelling was conducted using FLAC3D, a finite difference-based software capable of simulating ground-structure interaction and ground material’s flow in three dimensions. The specific structural details of the segmental tunnel lining, such as the convex shape of the PCTL segments at radial joints and the PCTL segment pockets, were considered in the numerical modelling. Also, the model was developed in a way to accommodate the flexibility required for the simulation of various deterioration scenarios, shapes, and patterns that have been observed over more than 20 years. The soil behavior was simulated by using plastic-hardening constitutive model of FLAC3D. The effect of the depth of the tunnel, the coefficient of lateral earth pressure as well as the patterns of deterioration of the segments were studied. The structural capacity under various deterioration patterns and the existing loading conditions was evaluated using axial-flexural interaction curves that were developed for each deterioration pattern. The results were used to provide recommendations for the next phase of tunnel lining rehabilitation program.

Keywords: precast concrete tunnel lining, ground-structure interaction, numerical modelling, deterioration, tunnels

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Authors: Zied Guidara, Alexander Morgenstern, Aref Maalej

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In this paper, a new desiccant solar unit for air conditioning and desalination is presented first. Secondly, a dynamic modelling study of the desiccant wheel is developed. After that, a simulation study and an experimental investigation of the behaviour of the desiccant wheel are developed. The experimental investigation is done in the chamber of commerce in Freiburg-Germany. Indeed, the variations of calculated and measured temperatures and specific humidity of dehumidified and rejected air are presented where a good agreement is found when comparing the model predictions with experimental data under the considered range of operating conditions. Finally, the study of the compartments of desalination and water condensation shows that the unit can produce an acceptable quantity of water at the same time of the air conditioning operation.

Keywords: air conditioning, desalination, condensation, design, desiccant wheel, modelling, experimental investigation

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Authors: C. Labate, M. P. De Santo, G. Lombardo, R. Barberi, M. Lombardo, N. M. Ziebarth

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In the past decades, the importance of corneal biomechanics in the normal and pathological functions of the eye has gained its credibility. In fact, the mechanical properties of biological tissues are essential to their physiological function. We are convinced that an improved understanding of the nanomechanics of corneal tissue is important to understand the basic molecular interactions between collagen fibrils. Ultimately, this information will help in the development of new techniques to cure ocular diseases and in the development of biomimetic materials. Therefore, nanotechnology techniques are powerful tools and, in particular, Atomic Force Microscopy has demonstrated its ability to reliably characterize the biomechanics of biological tissues either at the micro- or nano-level. In the last years, we have investigated the mechanical anisotropy of the human corneal stroma at both the tissue and molecular levels. In particular, we have focused on corneal cross-linking, an established procedure aimed at slowing down or halting the progression of the disease known as keratoconus. We have obtained the first evidence that riboflavin/UV-A corneal cross-linking induces both an increase of the elastic response and a decrease of the viscous response of the most anterior stroma at the scale of stromal molecular interactions.

Keywords: atomic force spectroscopy, corneal stroma, cross-linking, viscoelasticity

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Authors: Seyedebrahim Afkhami, Meisam Abdi, Reza Baserinia

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Additive manufacturing is revolutionising production in different industries, including pharmaceuticals. This case study explores the influence of surface area on the dissolution of additively manufactured polyvinyl alcohol parts as a polymer candidate. Specimens of different geometries and constant mass were fabricated using a Fused Deposition Modelling 3D printer. The dissolution behaviour of these samples was compared with respect to their surface area. Improved and accelerated dissolution was observed for samples with a larger surface area. This study highlights the capabilities of additive manufacturing to produce samples of complex geometries that cannot be manufactured otherwise to control the dissolution behaviour for pharmaceutical and biopharmaceutical applications.

Keywords: additive manufacturing, polymer dissolution, fused deposition modelling, geometry optimization

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Authors: D. S. Fardhyanti, Megawati, W. B. Sediawan

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Coal tar is a liquid by-product of the process of coal gasification and carbonation. This liquid oil mixture contains various kinds of useful compounds such as aromatic compounds and phenolic compounds. These compounds are widely used as raw material for insecticides, dyes, medicines, perfumes, coloring matters, and many others. This research investigates thermodynamic modelling of liquid-liquid equilibria (LLE) in the separation of phenol from the coal tar by solvent extraction. The equilibria are modeled by ternary components of Wohl, Van Laar, and Three-Suffix Margules models. The values of the parameters involved are obtained by curve-fitting to the experimental data. Based on the comparison between calculated and experimental data, it turns out that among the three models studied, the Three-Suffix Margules seems to be the best to predict the LLE of p-Cresol mixtures for those system.

Keywords: coal tar, phenol, Wohl, Van Laar, Three-Suffix Margules

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Authors: K. R. Guna, Aldin Justin Sundararaj, B. C. Pillai, A. N. Subash

Abstract:

A systematic study has been made for ignition delay times measurement behind a reflected shock wave for the low molecular weight hydrocarbon fuel in argon simulated gas mixtures. The low molecular hydrocarbon fuel–oxygen was diluted with argon for desired concentration is taken for the study. The suitability of the shock tube for measuring the ignition delay time is demonstrated by measuring the ignition delay for the liquefied petroleum gas for equivalence ratios (ф=0.5 & 1) in the temperature range 1150-1650 K. The pressure range was fixed from 5-15 bar. The ignition delay was measured by recording the ignition-induced pressure jump and emission from CH radical simultaneously. From conducting experiments, it was found that the ignition delay time for liquefied petroleum gas reduces with increase in temperature. The shock tube was calibrated for ethane-oxygen gas mixture and the results obtained from this study is compared with the earlier reported values and found to be comparably well suited for the measurement of ignition delay times. The above work was carried out using the shock tube facility at propulsion and high enthalpy laboratory, Karunya University.

Keywords: ignition delay, LPG, reflected shock, shock wave

Procedia PDF Downloads 252

Authors: Ebuwa Osagie, Chet Biliyok, Yeung Hoi

Abstract:

Regeneration energy requirement and ways to reduce it is the main aim of most CO2 capture researches currently being performed and thus, post-combustion carbon capture (PCC) option is identified to be the most suitable for the natural gas-fired power plants. From current research and development (R&D) activities worldwide, two main areas are being examined in order to reduce the regeneration energy requirement of amine-based PCC, namely: (a) development of new solvents with better overall performance than 30wt% monoethanolamine (MEA) aqueous solution, which is considered as the base-line solvent for solvent-based PCC, (b) Integration of the PCC Plant to the power plant. In scaling-up a PCC pilot plant to the size required for a commercial-scale natural gas-fired power plant, process modelling and simulation is very essential. In this work, an integrated process made up of a 482MWe natural gas-fired power plant, an MEA-based PCC plant which is developed and validated has been modelled and simulated. The PCC plant has four absorber columns and a single stripper column, the modelling and simulation was performed with Aspen Plus® V8.4. The gas turbine, the heat recovery steam generator and the steam cycle were modelled based on a 2010 US DOE report, while the MEA-based PCC plant was modelled as a rate-based process. The scaling of the amine plant was performed using a rate based calculation in preference to the equilibrium based approach for 90% CO2 capture. The power plant was integrated to the PCC plant in three ways: (i) flue gas stream from the power plant which is divided equally into four stream and each stream is fed into one of the four absorbers in the PCC plant. (ii) Steam draw-off from the IP/LP cross-over pipe in the steam cycle of the power plant used to regenerate solvent in the reboiler. (iii) Condensate returns from the reboiler to the power plant. The integration of a PCC plant to the NGCC plant resulted in a reduction of the power plant output by 73.56 MWe and the net efficiency of the integrated system is reduced by 7.3 % point efficiency. A secondary aim of this study is the parametric studies which have been performed to assess the impacts of natural gas on the overall performance of the integrated process and this is achieved through investigation of the capture efficiencies.

Keywords: natural gas-fired, power plant, MEA, CO2 capture, modelling, simulation

Procedia PDF Downloads 446

Authors: R. Devicharan

Abstract:

In a short span 3D Printing is expected to play a vital role in our life. The possibility of creativity and speed in manufacturing through various 3D printing processes is infinite. This study is performed on the FDM (Fused Deposition Modelling) method of 3D printing, which is one of the pre-dominant methods of 3D printing technologies. This study focuses on physical properties of the objects produced by 3D printing which determine the applications of the 3D printed objects. This paper specifically aims at the study of the tensile strength and the folding endurance of the 3D printed objects through the FDM (Fused Deposition Modelling) method using the ABS (Acronitirile Butadiene Styrene) and PLA (Poly Lactic Acid) plastic materials. The study is performed on a controlled environment and the specific machine settings. Appropriate tables, graphs are plotted and research analysis techniques will be utilized to analyse, verify and validate the experiment results.

Keywords: FDM process, 3D printing, ABS for 3D printing, PLA for 3D printing, rapid prototyping

Procedia PDF Downloads 599

Authors: Imran Muhammad

Abstract:

The main cause of infectious disease in the modern world is Mycobacterium Tuberculosis (MT). To combat tuberculosis, new and efficient drugs are an urgent need in the modern world. Schif bases are potent for their biological pharmacophore activity. Thus we selected different Vanillin-based Schiff bases for their binding activity against target enzymes of Mycobacterium tuberculosis that is (DprE1 (decaprenyl phosphoryl-β-D-ribose 2′-epimerase), and DNA gyrase subunit-A), using molecular docking. We evaluate the inhibition potential, interaction, and binding mode of these compounds with the target enzymes.

Keywords: schiff bases, tuberculosis, DNA gyrase, DprE1, docking

Procedia PDF Downloads 74