Search results for: pharmaceutical calculations

Authors: Niloofar Alipoormazandarani

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The rift environmental, efficiency and being environmental-friendly of these innovative food packaging in edible films made them as an alternative to synthetic packages. This issue has been widely studied in this experiment. Some of the greatest advances in food packaging industry is associated with nanotechnology. Recently, a polysaccharide extracted from the cell wall of soybean cotyledons: A soluble soybean polysaccharide (SSPS), a pectin-like structure. In this study, the addition (0%, 1%, 3%, and 5%) of nano silica dioxide (SiO2) film is examined SSPS in different features. The research aims to investigate the effect of nano-SiO2 on the physicochemical and electromagnetic properties of the SSPS films were sonicated and then heated to the melting point, besides the addition of plasticizer. After that, it has been cooled into the room temperature and were dried with Casting method. In final examinations,improvement in Moisture Content and Water Absorption was observed with a significant decrease.Also, in Color measurements there were some obvious differences. These reports indicate that the incorporation of nano-SiO2 and SSPS has the power to be extensively used in pharmaceutical and food packaging industry as well.

Keywords: SSPS, NanoSiO2, food packaging, renewable films

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Authors: Elham Rezaee, Sayyed Abbas Tabatabai

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Dual inhibition of COX-2 and sEH enzymes represents one of the distinct pharmaceutical approaches for the treatment of inflammation, pain, cancers, and other diseases. The discovery of these inhibitors for treatment is a great deal of attention because of some advantages such as increased efficacy, a promising safety profile, ease of formulation, and better target engagement. In this research, based on the structure-activity relationship of COX-2 and sEH inhibitors, some amide derivatives with oxadiazole and dihydropyrimidinone rings against sEH and COX-2 enzymes were developed. The designed compounds showed high affinity to the active site of both enzymes in docking studies and were synthesized in good yield and characterized by IR, Mass, 1HNMR, and 13CNMR. All of the novel compounds exhibited considerable in-vitro sEH and COX-2 inhibitory activities in comparison with 12-(3-Adamantan-1-yl-ureido)- dodecanoic acid and celecoxib (a potent urea-based sEH inhibitor and selective nonsteroidal anti-inflammatory drug, respectively). Ethyl 6-methyl-4-(4-(4-(methylsulfonyl)benzamido)phenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate was found to be the most selective COX-2 inhibitor (COX-2/COX-1 ratio: 683) with IC50 value of 2.1 nM targeting sEH enzyme.

Keywords: COX-2, dual inhibitors, sEH, synthesis

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Authors: Peter Thissen

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In this work, we report about the influence of the chemical potential of water on the carbonation reaction of wollastonite (CaSiO3) as model surface of cement and concrete. Total energy calculations based on density functional theory (DFT) combined with kinetic barrier predictions based on nudge elastic band (NEB) method show that the exposure of the water-free wollastonite surface to CO2 results in a barrier-less carbonation. CO2 reacts with the surface oxygen and forms carbonate (CO32-) complexes together with a major reconstruction of the surface. The reaction comes to a standstill after one carbonate monolayer has been formed. In case one water monolayer is covering the wollastonite surface, the carbonation is no more barrier-less, yet ending in a localized monolayer. Covered with multilayers of water, the thermodynamic ground state of the wollastonite completely changes due to a metal-proton exchange reaction (MPER, also called early stage hydration) and Ca2+ ions are partially removed from solid phase into the H2O/wollastonite interface. Mobile Ca2+ react again with CO2 and form carbonate complexes, ending in a delocalized layer. By means of high resolution time-of-flight secondary-ion mass-spectroscopy images (ToF-SIMS), we confirm that hydration can lead to a partially delocalization of Ca2+ ions on wollastonite surfaces. Finally, we evaluate the impact of our model surface results by means of Low Energy Ion Scattering (LEIS) spectroscopy combined with careful discussion about the competing reactions of carbonation vs. hydration.

Keywords: Calcium-silicate, carbonation, hydration, metal-proton exchange reaction

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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: M. A. Ferhat, M. N. Boukhatem, F. Chemat

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Since the available anti-inflammatory drugs exert an extensive variety of side effects, the search for new anti-inflammatory agents has been a priority of pharmaceutical industries. The aim of the present study was to assess the anti-inflammatory activities of the essential oil of rose geranium (RGEO). The chemical composition of the RGEO was investigated by gas chromatography. The major components were citronellol (29.13%), geraniol (12.62%), and citronellyl formate (8.06%). In the carrageenan induced paw edema, five different groups were established and RGEO was administered orally in three different doses. RGEO (100 mg/kg) was able to significantly reduce the paw edema with a comparable effect to that observed with diclofenac, the positive control. In addition, RGEO showed a potent anti-inflammatory activity by topical treatment in the method of croton oil-induced ear edema. When the dose was 5 or 10 ml of RGEO per ear, the inflammation was reduced by 73 and 88%, respectively. This is the first report to demonstrate a significant anti-inflammatory activity of Algerian RGEO. In addition, histological analysis confirmed that RGEO inhibited the inflammatory responses in the skin. Our results indicate that RGEO may have significant potential for the development of novel anti-inflammatory drugs with improved safety profile.

Keywords: anti-inflammatory effect, carrageenan, citronellol, histopathology, Rose geranium

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Authors: Faisal A. Salih, V. V. Egorov

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Verapamil is a drug used in medicine for arrhythmia, angina, and hypertension as a calcium channel blocker. In this study, a Verapamil-selective electrode was prepared, and the concentrations of the components in the membrane were as follows: PVC (32.8 wt %), O-NPhOE (66.6 wt %), and KTPClPB (0.6 wt % or approximately 0.01 M). The inner solution containing verapamil hydrochloride 1 x 10⁻³ M was introduced, and the electrodes were conditioned overnight in 1 x 10⁻³ M verapamil hydrochloride solution in 1 x 10⁻³ M orthophosphoric acid. These studies have demonstrated that O-NPhOE and KTPClPB are the best plasticizers and ion exchangers, while both direct potentiometry and potentiometric titration methods can be used for the determination of verapamil hydrochloride in tablets and injection solutions. Normalized weights of verapamil per tablet (80.4±0.2, 80.7±0.2, 81.0±0.4 mg) were determined by direct potentiometry and potentiometric titration, respectively. Weights of verapamil per average tablet weight determined by the methods of direct potentiometry and potentiometric titration were" 80.4±0.2, 80.7±0.2 mg determined for the same set of tablets, respectively. The masses of verapamil in solutions for injection, determined by direct potentiometry for two ampoules from one set, were (5.00±0.015, 5.004±0.006) mg. In all cases, good reproducibility and excellent correspondence with the declared quantities were observed.

Keywords: verapamil, potentiometry, ion-selective electrode, lipophilic physiologically active amines

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Authors: S. Mat Radzi, N. J. Abd Rahman, H. Mohd Noor, N. Ariffin

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Ferulic acid has widespread industrial potential by virtue of its antioxidant properties. However, it is partially soluble in aqueous media, limiting their usefulness in oil-based processes in food, cosmetic, pharmaceutical, and material industry. Therefore, modification of ferulic acid should be made by producing of more lipophilic derivatives. In this study, a preliminary investigation of lipase-catalyzed trans-esterification reaction of ethyl ferulate and olive oil was investigated. The reaction was catalyzed by immobilized lipase from Candida antarctica (Novozym 435), to produce ferulate ester, a sunscreen agent. A statistical approach of Response surface methodology (RSM) was used to evaluate the interactive effects of reaction temperature (40-80°C), reaction time (4-12 hours), and amount of enzyme (0.1-0.5 g). The optimum conditions derived via RSM were reaction temperature 60°C, reaction time 2.34 hours, and amount of enzyme 0.3 g. The actual experimental yield was 59.6% ferulate ester under optimum condition, which compared well to the maximum predicted value of 58.0%.

Keywords: ferulic acid, enzymatic synthesis, esters, RSM

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Authors: Lorena G. Calvo, Marta Lores, Trinidad de Miguel

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Natural extracts containing high polyphenolic concentration possess antibacterial and antifungal activity. The present research characterizes a hydro-organic extract with a high polyphenolic content as an antimicrobial candidate. As a result of this composition, the extract showed pronounced bioactivities with potential uses in agricultural, veterinary, pharmaceutical, and cosmetic industries. Polyphenol compounds were extracted by using hydro-organic solvent mixtures from the shrub Cytisus scoparius. The in vitro antimicrobial activity of this extract was evaluated on Gram-positive and Gram-negative bacteria and the fungus Candida albicans. Microbial species investigated, Bacillus cereus, Escherichia coli, Staphylococcus aureus, and Pseudomonas aeruginosa, are causing agents of several human and animal diseases. The extract showed activity against all tested species. So, it could be used for the development of biocides to control a wide range of pathogenic agents and contribute to the creation of economic and eco-friendly alternatives to antibiotics.

Keywords: antimicrobial properties, antioxidant properties, Cytisus scoparius, polyphenolic extract

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Authors: Eleni Stefania Kalapoda

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Recurring heat waves due to the global climate change emergency pose continuous risks to human health and urban resources. Local and state decision-makers incorporate Heat Vulnerability Indices (HVIs) to quantify and map the relative impact on human health in emergencies. These maps enable government officials to identify the highest-risk districts and to concentrate emergency planning efforts and available resources accordingly (e.g., to reevaluate the location and the number of heat-relief centers). Even though the framework of conducting an HVI is unique per municipality, its accuracy in assessing the heat risk is limited. To resolve this issue, varied housing-related metrics should be included. This paper quantifies and classifies NYC’s single detached housing typology within high-vulnerable NYC districts using detailed energy simulations and post-processing calculations. The results show that the variation in indoor heat risk depends significantly on the dwelling’s design/operation characteristics, concluding that low-ventilated dwellings are the most vulnerable ones. Also, it confirmed that when building-level determinants of exposure are excluded from the assessment, HVI fails to capture important components of heat vulnerability. Lastly, the overall vulnerability ratio of the housing units was calculated between 0.11 to 1.6 indoor heat degrees in terms of ventilation and shading capacity, insulation degree, and other building attributes.

Keywords: heat vulnerability index, energy efficiency, urban heat, resiliency to heat, climate adaptation, climate mitigation, building energy

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Authors: Mouhamadou Diop, Mohamed I. Hassan

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Molten metallic flow in metallurgical plant is highly turbulent and presents a complex coupling with heat transfer, phase transfer, chemical reaction, momentum transport, etc. Molten silicon flow has significant effect in directional solidification of multicrystalline silicon by affecting the temperature field and the emerging crystallization interface as well as the transport of species and impurities during casting process. Owing to the complexity and limits of reliable measuring techniques, computational models of fluid flow are useful tools to study and quantify these problems. The overall objective of this study is to investigate the potential of a traveling magnetic field for an efficient operating control of the molten metal flow. A multidimensional numerical model will be developed for the calculations of Lorentz force, molten metal flow, and the related phenomenon. The numerical model is implemented in a laboratory-scale silicon crystallization furnace. This study presents the potential of traveling magnetic field approach for an efficient operating control of the molten flow. A numerical model will be used to study the effects of magnetic force applied on the molten flow, and their interdependencies. In this paper, coupled and decoupled, steady and unsteady models of molten flow and crystallization interface will be compared. This study will allow us to retrieve the optimal traveling magnetic field parameter range for crystallization furnaces and the optimal numerical simulations strategy for industrial application.

Keywords: multidimensional, numerical simulation, solidification, multicrystalline, traveling magnetic field

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Authors: Hassan Gholibeigian, Kazem Gholibeigian

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In this paper, our goal is determination of loading versus time in crust. For this goal, we present a computational procedure to propose a cumulative strain energy time profile which can be used to predict the approximate location and time of the next major earthquake (M > 4.5) along a specific fault, which we believe, is more accurate than many of the methods presently in use. In the coming pages, after a short review of the research works presently going on in the area of earthquake analysis and prediction, earthquake mechanisms in both the jerk and sequence earthquake direction is discussed, then our computational procedure is presented using differential equations of equilibrium which govern the nonlinear dynamic response of a system of finite elements, modified with an extra term to account for the jerk produced during the quake. We then employ Von Mises developed model for the stress strain relationship in our calculations, modified with the addition of an extra term to account for thermal effects. For calculation of the strain energy the idea of Pulsating Mantle Hypothesis (PMH) is used. This hypothesis, in brief, states that the mantle is under diurnal cyclic pulsating loads due to unbalanced gravitational attraction of the sun and the moon. A brief discussion is done on the Denali fault as a case study. The cumulative strain energy is then graphically represented versus time. At the end, based on some hypothetic earthquake data, the final results are verified.

Keywords: pulsating mantle hypothesis, inner core’s dislocation, outer core’s bulge, constitutive model, transient hydro-magneto-thermo-mechanical load, diurnal stress, jerk, fault behaviour

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Authors: Dalia Almaghaslah

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Design thinking approach; empathize, define, ideate prototype, test, implement, was used to assess outpatient experiences in two hospital pharmacies in the Asir region, Saudi Arabia. Semi-structured interviews were conducted with 40 patients. The data were analyzed using thematic analysis. The findings suggested that patients were generally satisfied with pharmaceutical services provided in both pharmacies. Pharmacists were found to have enough knowledge, good attitude, and efficient communication and counselling skills. Non-pharmacy-related factors such as cultural factors (gender segregation), long waiting times, uncomfortable waiting areas, lack of electronic prescribing, number waiting system were found to have a negative impact on patients' experiences and satisfaction. Prototypes will be used to test the effects of implementing the electronic system in Al -mahal hospital and to test changing the physical layout of the waiting area in Asir hospital.

Keywords: design thinking, hospital pharmacy, patient satisfaction, Saudi Arabia

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Authors: Nina Penkova, Kalin Krumov, Liliana Zashcova, Ivan Kassabov

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The insulating glass units (IGU) are widely used in the advanced and renovated buildings in order to reduce the energy for heating and cooling. Rules for the choice of IGU to ensure energy efficiency and thermal comfort in the indoor space are well known. The existing of internal loads - gage or vacuum pressure in the hermetized gas space, requires additional attention at the design of the facades. The internal loads appear at variations of the altitude, meteorological pressure and gas temperature according to the same at the process of sealing. The gas temperature depends on the presence of coatings, coating position in the transparent multi-layer system, IGU geometry and space orientation, its fixing on the facades and varies with the climate conditions. An algorithm for modeling and numerical simulation of thermal fields and internal pressure in the gas cavity at insulating glass units as function of the meteorological conditions is developed. It includes models of the radiation heat transfer in solar and infrared wave length, indoor and outdoor convection heat transfer and free convection in the hermetized gas space, assuming the gas as compressible. The algorithm allows prediction of temperature and pressure stratification in the gas domain of the IGU at different fixing system. The models are validated by comparison of the numerical results with experimental data obtained by Hot-box testing. Numerical calculations and estimation of 3D temperature, fluid flow fields, thermal performances and internal loads at IGU in window system are implemented.

Keywords: insulating glass units, thermal loads, internal pressure, CFD analysis

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Authors: Guillaume Bélanger, Jean-Philippe Fontaine, Clémence Hauduc

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There is an undeniable thirst from organic chemists and from the pharmaceutical industry to access complex alkaloids with short syntheses. While medicinal chemists are interested in the fascinating wide range of biological properties of alkaloids, synthetic chemists are rather interested in finding new routes to access these challenging natural products of often low availability from nature. To synthesize complex polycyclic cores of natural products, reaction cascades or sequences performed one-pot offer a neat advantage over classical methods for their rapid increase in molecular complexity in a single operation. In counterpart, reaction cascades need to be run on substrates bearing all the required functional groups necessary for the key cyclizations. Chemoselectivity is thus a major issue associated with such a strategy, in addition to diastereocontrol and regiocontrol for the overall transformation. In the pursuit of synthetic efficiency, our research group developed an innovative one-pot transformation of linear substrates into bi- and tricyclic adducts applied to the construction of Aspidospermatan-type alkaloids. The latter is a rich class of indole alkaloids bearing a unique bridged azatricyclic core. Despite many efforts toward the synthesis of members of this family, efficient and versatile synthetic routes are still coveted. Indeed, very short, non-racemic approaches are rather scarce: for example, in the cases of aspidospermidine and aspidospermine, syntheses are all fifteen steps and over. We envisaged a unified approach to access several members of the Aspidospermatan alkaloids family. The key sequence features a highly chemoselective formamide activation that triggers a Vilsmeier-Haack cyclization, followed by an azomethine ylide generation and intramolecular cycloaddition. Despite the high density and variety of functional groups on the substrates (electron-rich and electron-poor alkenes, nitrile, amide, ester, enol ether), the sequence generated three new carbon-carbon bonds and three rings in a single operation with good yield and high chemoselectivity. A detailed study of amide, nucleophile, and dipolarophile variations to finally get to the successful combination required for the key transformation will be presented. To complete the indoline fragment of the natural products, we developed an original approach. Indeed, all reported routes to Aspidospermatan alkaloids introduce the indoline or indole early in the synthesis. In our work, the indoline needs to be installed on the azatricyclic core after the key cyclization sequence. As a result, typical Fischer indolization is not suited since this reaction is known to fail on such substrates. We thus envisaged a unique photocatalyzed decarboxylative radical cyclization. The development of this reaction as well as the scope and limitations of the methodology, will also be presented. The original Vilsmeier-Haack and azomethine ylide cyclization sequence as well as the new photocatalyzed decarboxylative radical cyclization will undoubtedly open access to new routes toward polycyclic indole alkaloids and derivatives of pharmaceutical interest in general.

Keywords: Aspidospermatan alkaloids, azomethine ylide cycloaddition, decarboxylative radical cyclization, indole and indoline synthesis, one-pot sequential cyclizations, photocatalysis, Vilsmeier-Haack Cyclization

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Authors: Jozef Mindas, Jaroslav Skvarenina, Jana Skvareninova

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Study of the effects of climate change on Norway Spruce (Picea abies) forests has mainly focused on the diversity of tree species diversity of tree species as a result of the ability of species to tolerate temperature and moisture changes as well as some effects of disturbance regime changes. The tree species’ diversity changes in spruce forests due to climate change have been analyzed via gap model. Forest gap model is a dynamic model for calculation basic characteristics of individual forest trees. Input ecological data for model calculations have been taken from the permanent research plots located in primeval forests in mountainous regions in Slovakia. The results of regional scenarios of the climatic change for the territory of Slovakia have been used, from which the values are according to the CGCM3.1 (global) model, KNMI and MPI (regional) models. Model results for conditions of the climate change scenarios suggest a shift of the upper forest limit to the region of the present subalpine zone, in supramontane zone. N. spruce representation will decrease at the expense of beech and precious broadleaved species (Acer sp., Sorbus sp., Fraxinus sp.). The most significant tree species diversity changes have been identified for the upper tree line and current belt of dwarf pine (Pinus mugo) occurrence. The results have been also discussed in relation to most important disturbances (wind storms, snow and ice storms) and phenological changes which consequences are little known. Special discussion is focused on biomass production changes in relation to carbon storage diversity in different carbon pools.

Keywords: biodiversity, climate change, Norway spruce forests, gap model

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Authors: J. Ticona Chambi, E. A. De Almeida, C. A. Andrade Raymundo Gaiotto, A. M. Do Espírito Santo, L. Infantes, S. L. Cuffini

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The solubility of active pharmaceutical ingredients (APIs) is challenging for the pharmaceutical industry. The new multicomponent crystalline forms as cocrystal and solvates present an opportunity to improve the solubility of APIs. Commonly, the procedure to obtain multicomponent crystalline forms of a drug starts by screening the drug molecule with the different coformers/solvents. However, it is necessary to develop methods to obtain multicomponent forms in an efficient way and with the least possible environmental impact. The Hansen Solubility Parameters (HSPs) is considered a tool to obtain theoretical knowledge of the solubility of the target compound in the chosen solvent. H-Bond Propensity (HBP), Molecular Complementarity (MC), Coordination Values (CV) are tools used for statistical prediction of cocrystals developed by the Cambridge Crystallographic Data Center (CCDC). The HSPs and the CCDC tools are based on inter- and intra-molecular interactions. The curcumin (Cur), target molecule, is commonly used as an anti‐inflammatory. The demethoxycurcumin (Demcur) and bisdemethoxycurcumin (Bisdcur) are natural analogues of Cur from turmeric. Those target molecules have differences in their solubilities. In this way, the work aimed to analyze and compare different tools for multicomponent forms prediction (solvates) of Cur, Demcur and Biscur. The HSP values were calculated for Cur, Demcur, and Biscur using the chemical group contribution methods and the statistical optimization from experimental data. The HSPmol software was used. From the HSPs of the target molecules and fifty solvents (listed in the HSP books), the relative energy difference (RED) was determined. The probability of the target molecules would be interacting with the solvent molecule was determined using the CCDC tools. A dataset of fifty molecules of different organic solvents was ranked for each prediction method and by a consensus ranking of different combinations: HSP, CV, HBP and MC values. Based on the prediction, 15 solvents were selected as Dimethyl Sulfoxide (DMSO), Tetrahydrofuran (THF), Acetonitrile (ACN), 1,4-Dioxane (DOX) and others. In a starting analysis, the slow evaporation technique from 50°C at room temperature and 4°C was used to obtain solvates. The single crystals were collected by using a Bruker D8 Venture diffractometer, detector Photon100. The data processing and crystal structure determination were performed using APEX3 and Olex2-1.5 software. According to the results, the HSPs (theoretical and optimized) and the Hansen solubility sphere for Cur, Demcur and Biscur were obtained. With respect to prediction analyses, a way to evaluate the predicting method was through the ranking and the consensus ranking position of solvates already reported in the literature. It was observed that the combination of HSP-CV obtained the best results when compared to the other methods. Furthermore, as a result of solvent selected, six new solvates, Cur-DOX, Cur-DMSO, Bicur-DOX, Bircur-THF, Demcur-DOX, Demcur-ACN and a new Biscur hydrate, were obtained. Crystal structures were determined for Cur-DOX, Biscur-DOX, Demcur-DOX and Bicur-Water. Moreover, the unit-cell parameter information for Cur-DMSO, Biscur-THF and Demcur-ACN were obtained. The preliminary results showed that the prediction method is showing a promising strategy to evaluate the possibility of forming multicomponent. It is currently working on obtaining multicomponent single crystals.

Keywords: curcumin, HSPs, prediction, solvates, solubility

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Authors: Ana L. Sánchez Regla, Igor A. Rivera González, María del Pilar Monserrat Pérez Hernández

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The ability of an organization to identify and get useful information from external sources, assimilate it, transform and apply to generate products or services with added value is called absorptive capacity. Absorptive capabilities contribute to have market opportunities to firms and get a leader position with respect to others competitors. The Bioprocess Development and Research Unit (UDIBI) is a Research and Development (R&D) laboratory that belongs to the National Polytechnic Institute (IPN), which is a higher education institute in Mexico. The UDIBI was created with the purpose of carrying out R and D activities for the Transferon®, a biopharmaceutical product developed and patented by IPN. The evolution of competence and scientific and technological platform made UDIBI expand its scope by providing technological services (preclínical studies and bio-compatibility evaluation) to the national pharmaceutical industry and biopharmaceutical industry. The relevance of this study is that those industries are classified as high scientific and technological intensity, and yet, after a review of the state of the art, there is only one study of absorption capabilities in biopharmaceutical industry with a similar scope to this research; in the case of Mexico, there is none. In addition to this, UDIBI belongs to a public university and its operation does not depend on the federal budget, but on the income generated by its external technological services. This fact represents a highly remarkable case in Mexico's public higher education context. This current doctoral research (2015-2019) is contextualized within a case study, its main objective is to identify and analyze the absorptive capabilities that characterise the UDIBI that allows it had become in a one of two third authorized laboratory by the sanitary authority in Mexico for developed bio-comparability studies to bio-pharmaceutical products. The development of this work in the field is divided into two phases. In a first phase, 15 interviews were conducted with the UDIBI personnel, covering management levels, heads of services, project leaders and laboratory personnel. These interviews were structured under a questionnaire, which was designed to integrate open questions and to a lesser extent, others, whose answers would be answered on a Likert-type rating scale. From the information obtained in this phase, a scientific article was made (in review and a proposal of presentation was submitted in different academic forums. A second stage will be made from the conduct of an ethnographic study within this organization under study that will last about 3 months. On the other hand, it is intended to carry out interviews with external actors around the UDIBI (suppliers, advisors, IPN officials, including contact with an academic specialized in absorption capacities to express their comments on this thesis. The inicial findings had shown two lines: i) exist institutional, technological and organizational management elements that encourage and/or limit the creation of absorption capacities in this scientific and technological laboratory and, ii) UDIBI has had created a set of multiple transfer technology of knowledge mechanisms which have had permitted to build a huge base of prior knowledge.

Keywords: absorptive capabilities, biopharmaceutical industry, high research and development intensity industries, knowledge management, transfer of knowledge

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Authors: Yuri S. Djikaev

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A large subset of aqueous aerosols can be initially (immediately upon formation) coated with various organic amphiphilic compounds whereof the hydrophilic moieties are attached to the aqueous aerosol core while the hydrophobic moieties are exposed to the air thus forming a hydrophobic coating thereupon. We study the thermodynamics of water condensation on such an aerosol whereof the hydrophobic organic coating is being concomitantly processed by chemical reactions with atmospheric reactive species. Such processing (chemical aging) enables the initially inert aerosol to serve as a nucleating center for water condensation. The most probable pathway of such aging involves atmospheric hydroxyl radicals that abstract hydrogen atoms from hydrophobic moieties of surface organics (first step), the resulting radicals being quickly oxidized by ubiquitous atmospheric oxygen molecules to produce surface-bound peroxyl radicals (second step). Taking these two reactions into account, we derive an expression for the free energy of formation of an aqueous droplet on an organic-coated aerosol. The model is illustrated by numerical calculations. The results suggest that the formation of aqueous cloud droplets on such aerosols is most likely to occur via Kohler activation rather than via nucleation. The model allows one to determine the threshold parameters necessary for their Kohler activation. Numerical results also corroborate previous suggestions that one can neglect some details of aerosol chemical composition in investigating aerosol effects on climate.

Keywords: aqueous aerosols, organic coating, chemical aging, cloud condensation nuclei, Kohler activation, cloud droplets

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Authors: Andualem Workie

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In this study, we examined the sinterability and bioactivity of MgO-SiO₂-P₂O₅-CaO-CaF₂ glass compositions created through spray pyrolysis. We evaluated the bioactivity of the materials by immersing them for varying periods of time in simulated bodily fluid (SBF) and found that bioactivity was related to the sintering temperature and soaking time. The material's pH value during immersion in SBF was within the range of 7.4-8.2, which is below 8.5 and improves compatibility and reduces toxicity in biological applications. We used X-ray diffraction and scanning electron microscopy to determine the phase compositions and morphologies of the samples and found that the 1100°C sintered A-W GC sample exhibited the highest bioactivity after soaking in SBF. This sample was dominated by fluorapatite, wollastonite, and whitlockite crystals scattered throughout the glass matrix. The crystallinity (%) of the A-W GC increased as its bioactivity improved, making it more suitable for use in pharmaceutical applications. We also conducted a cytotoxicity test on A-W GC samples sintered at different temperatures and found that the glass-ceramics were non-toxic to MC3T3-E1 cells at all extraction concentrations, except for those sintered at 700°C at concentrations of 250, 200, and 150 mg/ml where cell viability (%) was below the threshold of 70%.

Keywords: apatite wollastonite glass ceramics, bioactivity, calcination, cell viability

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Authors: K. A. Sudjatmi, Endiah Puji Hastuti, Surip Widodo, Reinaldy Nazar

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Any pretensions to stop the production of TRIGA fuel elements by TRIGA reactor fuel elements manufacturer should be anticipated by the operating agency of TRIGA reactor to replace the cylinder type fuel element with plate type fuel element, that available on the market. This away was performed the calculation on U3Si2Al fuel with uranium enrichment of 19.75% and a load level of 2.96 gU/cm3. Maximum power that can be operated on free convection cooling mode at the BANDUNG TRIGA reactor fuel plate was 600 kW. This study has been conducted thermalhydraulic characteristic calculation model of the reactor core power 2MW. BANDUNG TRIGA reactor core fueled plate type is composed of 16 fuel elements, 4 control elements and one irradiation facility which is located right in the middle of the core. The reactor core is cooled using a pump which is already available with flow rate 900 gpm. Analysis on forced convection cooling mode with flow from the top down from 10%, 20%, 30% and so on up to a 100% rate of coolant flow. performed using the COOLOD-N2 code. The calculations result showed that the 2 MW power with inlet coolant temperature at 37 °C and cooling rate percentage of 50%, then the coolant temperature, maximum cladding and meat respectively 64.96 oC, 124.81 oC, and 125.08 oC, DNBR (departure from nucleate boiling ratio)=1.23 and OFIR (onset of flow instability ratio)=1:00. The results are expected to be used as a reference for determining the power and cooling rate level of the BANDUNG TRIGA reactor core plate types fueled.

Keywords: TRIGA, COOLOD-N2, plate type fuel element, force convection, thermal hydraulic characteristic

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Authors: Keerthie Dissanayake, Chandrika Jayasinghe, Priyani Wanigasekara, Jayampathy Dissanayake, Ajith Sominanda

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The routine use of Disease Activity Score-28 (DAS28) to assess the disease activity in rheumatoid arthritis (RA) is limited due to its dependency on laboratory investigations and the complex calculations involved. In contrast, the clinical disease activity index (CDAI) is simple to calculate, which makes the "treat to target" strategy for the management of RA more practical. We aimed to assess the validity of CDAI compared to DAS28 in RA patients in Sri Lanka. A total of 103 newly diagnosed RA patients were recruited, and their disease activity was calculated using DAS 28 and CDAI during the first visit to the clinic (0 months) and re-assessed at 4 and 9 months of the follow-up visits. The validity of the CDAI, compared to DAS 28, was evaluated. Patients had a female preponderance (6:1) and a short symptom duration (mean = 6.33 months). The construct validity of CDAI, as assessed by Cronbach's α test, was 0.868. Convergent validity was assessed by correlation and Kappa statistics. Strong positive correlations were observed between CDAI and DAS 28 at the baseline (0 months), 4, and 9 months of evaluation (Spearman's r = 0.9357, 0.9354, 0.9106, respectively). Moderate-good inter-rater agreements between the DAS-28 and CDAI were observed (Weighted kappa of 0.660, 0.519, and 0.741 at 0, 4, and 9 months respectively). Discriminant validity, as assessed by ROC curves at 0, 4th, and 9th months of the evaluation, showed the area under the curve (AUC) of 0.958, 0.985, and 0.914, respectively. The suggested cut-off points for different CDAI disease activity categories according to ROC curves were ≤ 2 (Remission), >2 to ≤ 5 (low), >5 to ≤ 18 (moderate), > 18 (high). These findings indicate that the CDAI has good concordance with DAS 28 in assessing the disease activity in RA patients in this study sample.

Keywords: rheumatoid arthritis, CDAI, disease activity, Sri Lanka, validation

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Authors: Vartan Ahrens Kayayan, Mattias Gustafsson, Erik Dotzauer

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The European Union is introducing the positive energy district concept, which has the goal to reduce overall carbon dioxide emissions. Other studies have already mapped the make-up of such districts, and reviewed their definitions and where they are positioned. The Swedish energy system is unique compared to others in Europe, due to the implementation of low-carbon electricity and heat energy sources and high uptake of district heating. The goal for this paper is to start the discussion about how the concept of positive energy districts can best be applied to the Swedish context and meet their mitigation goals. To explore how these differences impact the formation of positive energy districts, two cases were analyzed for their methods and how these integrate into the Swedish energy system: a district in Uppsala with a focus on energy and another in Helsingborg with a focus on climate. The case in Uppsala uses primary energy calculations which can be critisied but take a virtual border that allows for its surrounding system to be considered. The district in Helsingborg has a complex methodology for considering the life cycle emissions of the neighborhood. It is successful in considering the energy balance on a monthly basis, but it can be problematized in terms of creating sub-optimized systems due to setting tight geographical constraints. The discussion of shaping the definitions and methodologies for positive energy districts is taking place in Europe and Sweden. We identify three pitfalls that must be avoided so that positive energy districts meet their mitigation goals in the Swedish context. The goal of pushing out fossil fuels is not relevant in the current energy system, the mismatch between summer electricity production and winter energy demands should be addressed, and further implementations should consider collaboration with the established district heating grid.

Keywords: positive energy districts, energy system, renewable energy, European Union

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Authors: Mohammed A. Elhaj, Jamal S. Yassin

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In the present time, energy crises are considered a severe problem across the world. For the protection of global environment and maintain ecological balance, energy saving is considered one of the most vital issues from the view point of fuel consumption. As the industrial sectors everywhere continue efforts to improve their energy efficiency, recovering waste heat losses provides an attractive opportunity for an emission free and less costly energy resource. In the other hand the using of solar energy has become more insistent particularly after the high gross of prices and running off the conventional energy sources. Therefore, it is essential that we should endeavor for waste heat recovery as well as solar energy by making significant and concrete efforts. For these reasons this investigation is carried out to study and analyze the performance of a power plant working by a combined cycle in which Heat Recovery System Generator (HRSG) gets its energy from the waste heat of a gas turbine unit. Evaluation of the performance of the plant is based on different thermal efficiencies of the main components in addition to the second law analysis considering the exergy destructions for the whole components. The contribution factors including the solar as well as the wasted energy are considered in the calculations. The final results have shown that there is significant exergy destruction in solar concentrator and the combustion chamber of the gas turbine unit. Other components such as compressor, gas turbine, steam turbine and heat exchangers having insignificant exergy destruction. Also, solar energy can contribute by about 27% of the input energy to the plant while the energy lost with exhaust gases can contribute by about 64% at maximum cases.

Keywords: solar energy, environment, efficiency, waste heat, steam generator, performance, exergy destruction

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Authors: David Ryan, Martin Breugst, Turlough Downes, Peter A. Byrne, Gerard P. McGlacken

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An ambident nucleophile is a nucleophile that possesses two or more distinct nucleophilic sites that are linked through resonance and are effectively “in competition” for reaction with an electrophile. Examples include enolates, pyridone anions, and nitrite anions, among many others. Reactions of ambident nucleophiles and electrophiles are extremely prevalent at all levels of organic synthesis. The principle of hard and soft acids and bases (the “HSAB principle”) is most commonly cited in the explanation of selectivities in such reactions. Although this rationale is pervasive in any discussion on ambident reactivity, the HSAB principle has received considerable criticism. As a result, the principle’s supplantation has become an area of active interest in recent years. This project focuses on developing a model for rationalizing ambident reactivity. Presented here is an approach that incorporates computational calculations and experimental kinetic data to construct Gibbs energy profile diagrams. The preferred site of alkylation of nitrite anion with a range of ‘hard’ and ‘soft’ alkylating agents was established by ¹H NMR spectroscopy. Pseudo-first-order rate constants were measured directly by ¹H NMR reaction monitoring, and the corresponding second-order constants and Gibbs energies of activation were derived. These, in combination with computationally derived standard Gibbs energies of reaction, were sufficient to construct Gibbs energy wells. By representing the ambident system as a series of overlapping Gibbs energy wells, a more intuitive picture of ambident reactivity emerges. Here, previously unexplained switches in reactivity in reactions involving closely related electrophiles are elucidated.

Keywords: ambident, Gibbs, nucleophile, rates

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Authors: Amelia Tero-Vescan, Camil-Eugen Vari, Laura Ciulea, Cristina Filip, Silvia Imre

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A HPLC –UV method for the identification of ephedrine (EPH), sibutramine (SB), yohimbine (Y) and caffeine (CF) was developed. Separation was performed on a Kromasil 100-RP8, 150 mm x 4.6 mm, 5 mm column equipped with a precolumn Kromasil RP 8. Mobile phase was a gradient of 80-35 % sodium dihydrogen phosphate pH=5 with NH4OH and acetonitrile over 15 minutes time of analysis. Based on the responses of 113 athletes about dietary supplements (DS) consumed for "fat burning" and weight loss which have a legal status in Romania, 28 supplements have been selected and investigated for their content in CF, Y, legal substances, and SB, EPH (prohibited substances in DS). The method allows quantitative determination of the four substances in a short analysis time and with minimum cost. The presence of SB and EPH in the analyzed DS was not detected while the content in CF and Y considering the dosage recommended by the manufacturer does not affect the health of the consumers. DS labeling (plant extracts with CF and Y content) allows manufacturers to avoid declaring correct and exact amounts per pharmaceutical form (pure CF or equivalent and Y, respectively).

Keywords: dietary supplements, sibutramine, ephedrine, yohimbine, caffeine, HPLC

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Authors: M. Taheri Tehrani, H. Ajorloo

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In this paper, an intelligent multi-agent framework is developed for each router in which agents have two vital functionalities, traffic shaping and buffer allocation and are positioned in the ports of the routers. With traffic shaping functionality agents shape the traffic forward by dynamic and real time allocation of the rate of generation of tokens in a Token Bucket algorithm and with buffer allocation functionality agents share their buffer capacity between each other based on their need and the conditions of the network. This dynamic and intelligent framework gives this opportunity to some ports to work better under burst and more busy conditions. These agents work intelligently based on Reinforcement Learning (RL) algorithm and will consider effective parameters in their decision process. As RL have limitation considering much parameter in its decision process due to the volume of calculations, we utilize our novel method which invokes Principle Component Analysis (PCA) on the RL and gives a high dimensional ability to this algorithm to consider as much as needed parameters in its decision process. This implementation when is compared to our previous work where traffic shaping was done without any sharing and dynamic allocation of buffer size for each port, the lower packet drop in the whole network specifically in the source routers can be seen. These methods are implemented in our previous proposed intelligent simulation environment to be able to compare better the performance metrics. The results obtained from this simulation environment show an efficient and dynamic utilization of resources in terms of bandwidth and buffer capacities pre allocated to each port.

Keywords: principal component analysis, reinforcement learning, buffer allocation, multi- agent systems

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Authors: Nabaouia.Maktouf, Ali Ben Moussa, Saïd Turki

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This paper discusses the effect of an attached flexible membrane on the control of fluid around a circular cylinder. A parametric study has been investigated for different positions, sizes, modes as well as frequencies of oscillation of the flexible membrane. The numerical investigation was conducted for a Reynolds number equal to 150 using the commercial code Fluent 16.0 and parallel calculation into 4 processors. The motion of the flexible membrane was managed by the dynamic mesh and compiled into Fluent as a user-defined function. The first part of this paper discusses the effect of changing the position of a flexible membrane sized 8° as an angle of aperture on the aerodynamic coefficients. Results show that the flexible membrane placed at 110° from the stagnation point presents more non-linearity on the behavior of the drag coefficient compared to the drag behavior when placed at 180°, relative to the stagnation point. The effect of the size of the flexible surface was studied for the corresponding angles of aperture: 32° and 42°, respectively. The effect of modes (modes 1, 2, and 3) of vibrations has been investigated at a constant frequency of vibration f=2Hz for angles 32° and 42°. All the calculations have been done with a constant amplitude A =0.001m. A non-linearity of the drag coefficient was clearly observed for all the sizes, modes as well as frequencies of excitation. The Fast Fourier transformation shows the appearance of the natural shedding frequency and the multiples of the frequency of excitation. An increase in the modes of oscillation leads to a more linear behavior of the drag coefficient.

Keywords: fluid flow control, numerical simulation, dynamic mesh, aerodynamic forces, flexible membrane

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Authors: Amira M. Hassanein, Nehal A. Salahuddin, Atsunori Matsuda, Toshiaki Hattori, Mona N. Elfiky

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New insights into the design of highly sensitive, carbon-based electrochemical sensors are presented in this work. This was achieved by exploring the interesting properties of conductive (Mg/Al) layered double hydroxide- Dodecyl Sulphate/Polypyrrole nanocomposites which were synthesized by in-situ polymerization of pyrrole during the assembly of (Mg/Al) layered double hydroxide, and by employing the anionic surfactant Dodecyl sulphate as a modifier. The morphology and surface area of the nanocomposites changed with the percentage of Pyrrole. Under optimal conditions, the modified carbon paste electrode successfully achieved detection limits of 0.057 and 0.134 nmol.L-1 of Terazosin hydrochloride in pharmaceutical formulation and spiked human serum fluid, respectively. Moreover, the sensors are highly stable, reusable, and free from interference by other commonly present excipients in drug formulations.

Keywords: layered double hydroxide, polypyrrole, terazosin hydrochloride, square-wave adsorptive anodic stripping voltammetry

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Authors: Xingyue Yang

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This study focused on Chinese social media stars and the relationship between their level of fame on the social media platform Sina Weibo and their sales revenue on the E-commerce platform Taobao/Tmall.com. This was viewed from the perspective of Adler’s superstardom theory and Rosen and MacDonald’s theories examining the economics of celebrities who build their audience using digital, rather than traditional platforms. Theory and empirical research support the assertion that stars of traditional media achieve popular success due to a combination of talent and market concentration, as well as a range of other factors. These factors are also generally considered relevant to the popularisation of social media stars. However, success across digital media platforms also involves other variables - for example, upload strategies, cross-platform promotions, which often have no direct corollary in traditional media. These factors were the focus of our study, which investigated the relationship between popularity, promotional strategy and sales revenue for 15 social media stars who specialised in culinary topics on the Chinese social media platform Sina Weibo. In 2019, these food bloggers made a total of 2076 Sina Weibo posts, and these were compiled alongside calculations made to determine each food blogger’s sales revenue on the eCommerce platforms Taobao/Tmall. Quantitative analysis was then performed on this data, which determined that certain upload strategies on Weibo - such as upload time, posting format and length of video - have an important impact on the success of sales revenue on Taobao/Tmall.com.

Keywords: attention economics, digital media, network effect, social media stars

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Authors: Panagiotis Gkekas, Christos Sougles, Dionysios Kehagias, Dimitrios Tzovaras

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Cooperative intelligent transport systems (C-ITS) can greatly improve safety and efficiency in road transport by enabling communication, not only between vehicles themselves but also between vehicles and infrastructure. For that reason, traffic surveillance systems on the road are of great importance. This paper focuses on the development of an on-road unit comprising several magnetic sensors for real-time vehicle detection, movement direction, and speed measurement calculations. Magnetic sensors can feel and measure changes in the earth’s magnetic field. Vehicles are composed of many parts with ferromagnetic properties. Depending on sensors’ sensitivity, changes in the earth’s magnetic field caused by passing vehicles can be detected and analyzed in order to extract information on the properties of moving vehicles. In this paper, we present a prototype algorithm for real-time, high-accuracy, vehicle detection, and speed measurement, which can be implemented as a portable, low-cost, and non-invasive to existing infrastructure solution with the potential to replace existing high-cost implementations. The paper describes the algorithm and presents results from its preliminary lab testing in a close to real condition environment. Acknowledgments: Work presented in this paper was co-financed by the European Regional Development Fund of the European Union and Greek national funds through the Operational Program Competitiveness, Entrepreneurship, and Innovation (call RESEARCH–CREATE–INNOVATE) under contract no. Τ1EDK-03081 (project ODOS2020).

Keywords: magnetic sensors, vehicle detection, speed measurement, traffic surveillance system

Procedia PDF Downloads 107