Search results for: thermodynamic inhibitors

Authors: Lynda C. Mbadugha, Bankole Awuzie, Kwanda Khumalo, Lindokuhle Matsebula, Masenoke Kgaditsi

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Inadequate waste management remains a fundamental issue in the majority of cities around the globe, but it becomes a threat when it concerns informal settlements. Although studies have evaluated the performance of waste management measures, only a few have addressed that with a focus on South African informal settlements and the reasons for their apparent ineffectiveness in such locations. However, there may be evidence of variations in the extant problems due to the uniqueness of each location and the factors influencing the performance. Thus, there is a knowledge deficit regarding implementing waste management measures in South African informal settlements. This study seeks to evaluate the efficacy of waste management measures in the Alaska informal settlement in South Africa to assess the previously collected data of other areas using the degree of correlation. The research investigated a real-world scenario in the specified location using a case study approach and multiple data sources. The findings described various waste management practices used in Alaska's informal settlements; however, a correlation was found between the performance of these measures and those already used. The observed differences are primarily attributable to the physical characteristics of the locations, the lack of understanding of the environmental and health consequences of careless waste disposal, and the negative attitudes of the residents toward waste management practices. This study elucidates waste management implementation in informal settlements. It contributes to the relevant bodies of knowledge by describing these practices in South Africa. This paper's practical value emphasizes the general waste management characteristics of South Africa's informal settlements to facilitate the planning and provision of necessary interventions. The study concludes that the enablers and inhibitors are mainly political, behavioral, and environmental concerns.

Keywords: factors, informal settlement, performance, waste management

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Authors: Debasmita Mukhopadhyay, Manika Pal Bhadra

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MiRNAs contribute to oncogenesis either as tumor suppressors or oncogenes. Hence, discovery of miRNA-based therapeutics are imperative to ameliorate cancer. Modulation of miRNA maturation is accomplished via several therapeutic agents, including small molecules and oligonucleotides. Due to the attractive pharmacokinetic properties of small molecules over oligonucleotides, we set to identify small molecule inhibitors of a metastasis-inducing microRNA. Cytotoxicity profile of aza-flavanone C1 was analyzed in a panel of breast cancer cells employing the NCI-60 screen protocols. Flow cytometry, immunofluorescence and western blotting of apoptotic or EMT markers were performed to analyze the effect of C1. A dual luciferase assay unequivocally suggested that C1 repressed endogenous miR-10b in MDA-MB-231 cells. A derivative of aza-flavanone C1 is shown as a strong inhibitor miR-10b. Blockade of miR-10b by C1 resulted in decreased expression of miR-10b targets in an aggressive breast cancer cell line model, MDA-MB-231. Abrogation of TWIST1, an EMT-inducing transcription factor also contributed to C1 mediated apoptosis. Moreover C1 exhibited a specific and selective down-regulation of miR-10b and did not function as a general inhibitor of miRNA biogenesis or other oncomiRs of breast carcinoma. Aza-flavanone congener C1 functions as a potent inhibitor of the metastasis-inducing microRNA, miR-10b. Our present study provides evidence for targeting metastasis-inducing microRNA, miR-10b with a derivative of Aza-flavanone. Better pharmacokinetic properties of small molecules place them as attractive agents compared to nucleic acids based therapies to target miRNA. Further work, in generating analogues based on aza-flavanone moieties will significantly improve the affinity of the small molecules to bind miR-10b. Finally, it is imperative to develop small molecules as novel miRNA-therapeutics in the fight against cancer.

Keywords: breast cancer, microRNA, metastasis, EMT

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Authors: Youssef Mazloum, Haytham Sayah, Maroun Nemer

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The penetration of renewable energy sources into the electric grid is significantly increasing. However, the intermittence of these sources breaks the balance between supply and demand for electricity. Hence, the importance of the energy storage technologies, they permit restoring the balance and reducing the drawbacks of intermittence of the renewable energies. This paper discusses the modeling and the cost-effectiveness of an isobaric adiabatic compressed air energy storage (IA-CAES) system. The proposed system is a combination among a compressed air energy storage (CAES) system with pumped hydro storage system and thermal energy storage system. The aim of this combination is to overcome the disadvantages of the conventional CAES system such as the losses due to the storage pressure variation, the loss of the compression heat and the use of fossil fuel sources. A steady state model is developed to perform an energy and exergy analyses of the IA-CAES system and calculate the distribution of the exergy losses in the latter system. A sensitivity analysis is also carried out to estimate the effects of some key parameters on the system’s efficiency, such as the pinch of the heat exchangers, the isentropic efficiency of the rotating machinery and the pressure losses. The conducted sensitivity analysis is a local analysis since the sensibility of each parameter changes with the variation of the other parameters. Therefore, an exergoeconomic study is achieved as well as a cost optimization in order to reduce the electricity cost produced during the production phase. The optimizer used is OmOptim which is a genetic algorithms based optimizer.

Keywords: cost-effectiveness, Exergoeconomic analysis, isobaric adiabatic compressed air energy storage (IA-CAES) system, thermodynamic modeling

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Authors: Dong Tran, Thanh Dac Van, Ly Le

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Hemagglutinin (HA) and Neuraminidase (NA) play an important role in host immune evasion across influenza virus evolution process. The correlation between HA and NA evolution in respect to epitopic evolution and drug interaction has yet to be investigated. In this study, combining of sequence to structure evolution and statistical analysis on epitopic/binding site specificity, we identified potential therapeutic features of HA and NA that show specific antibody binding site of HA and specific binding distribution within NA active site of current inhibitors. Our approach introduces the use of sequence variation and molecular interaction to provide an effective strategy in establishing experimental based distributed representations of protein-protein/ligand complexes. The most important advantage of our method is that it does not require complete dataset of complexes but rather directly inferring feature interaction from sequence variation and molecular interaction. Using correlated sequence analysis, we additionally identified co-evolved mutations associated with maintaining HA/NA structural and functional variability toward immunity and therapeutic treatment. Our investigation on the HA binding specificity revealed unique conserved stalk domain interacts with unique loop domain of universal antibodies (CR9114, CT149, CR8043, CR8020, F16v3, CR6261, F10). On the other hand, NA inhibitors (Oseltamivir, Zaninamivir, Laninamivir) showed specific conserved residue contribution and similar to that of NA substrate (sialic acid) which can be exploited for drug design. Our study provides an important insight into rational design and identification of novel therapeutics targeting universally recognized feature of influenza HA/NA.

Keywords: influenza virus, hemagglutinin (HA), neuraminidase (NA), sequence evolution

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Authors: Payam Haghparast, Mikhail V. Sorin, Hakim Nesreddine

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The complex oblique shock phenomenon can be simply assumed as a normal shock at the constant area section to simulate a sharp pressure increase and velocity decrease in 1-D thermodynamic models. The assumed normal shock location is one of the greatest sources of error in ejector thermodynamic models. Most researchers consider an arbitrary location without justifying it. Our study compares the effect of normal shock place on ejector dimensions in 1-D models. To this aim, two different ejector experimental test benches, a constant area-mixing ejector (CAM) and a constant pressure-mixing (CPM) are considered, with different known geometries, operating conditions and working fluids (R245fa, R141b). In the first step, in order to evaluate the real value of the efficiencies in the different ejector parts and critical back pressure, a CFD model was built and validated by experimental data for two types of ejectors. These reference data are then used as input to the 1D model to calculate the lengths and the diameters of the ejectors. Afterwards, the design output geometry calculated by the 1D model is compared directly with the corresponding experimental geometry. It was found that there is a good agreement between the ejector dimensions obtained by the 1D model, for both CAM and CPM, with experimental ejector data. Furthermore, it is shown that normal shock place affects only the constant area length as it is proven that the inlet normal shock assumption results in more accurate length. Taking into account previous 1D models, the results suggest the use of the assumed normal shock location at the inlet of the constant area duct to design the supersonic ejectors.

Keywords: 1D model, constant area-mixing, constant pressure-mixing, normal shock location, ejector dimensions

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Authors: Khaled Alshamari

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Synthesized partially phosphorylated polyvinyl phosphate derivative (PPVP) was functionalized to extract Zirconium (IV) from Egyptian zircon sand. The specifications for the PPVP composite were approved effectively via different techniques, namely, FT-IR, XPS, BET, EDX, TGA, HNMR, C-NMR, GC-MS, XRD and ICP-OES analyses, which demonstrated a satisfactory synthesis of PPVP and zircon dissolution from Egyptian zircon sand. Factors controlling parameters, such as pH values, shaking time, initial zirconium concentration, PPVP dose, nitrate ions concentration, co-ions, temperature and eluting agents, have been optimized. At 25 ◦C, pH 0, 20 min shaking, 0.05 mol/L zirconium ions and 0.5 mol/L nitrate ions, PPVP has an exciting preservation potential of 195 mg/g, equivalent to 390 mg/L zirconium ions. From the extraction–distribution isotherm, the practical outcomes of Langmuir’s modeling are better than the Freundlich model, with a theoretical value of 196.07 mg/g, which is more in line with the experimental results of 195 mg/g. The zirconium ions adsorption onto the PPVP composite follows the pseudo-second-order kinetics with a theoretical capacity value of 204.08 mg/g. According to thermodynamic potential, the extraction process was expected to be an exothermic, spontaneous and beneficial extraction at low temperatures. The thermodynamic parameters ∆S (−0.03 kJ/mol), ∆H (−12.22 kJ/mol) and ∆G were also considered. As the temperature grows, ∆G values increase from −2.948 kJ/mol at 298 K to −1.941 kJ/mol at 338 K. Zirconium ions may be eluted from the working loaded PPVP by 0.025M HNO₃, with a 99% efficiency rate. It was found that zirconium ions revealed good separation factors towards some co-ions such as Hf⁴+ (28.82), Fe³+ (10.64), Ti⁴+ (28.82), V⁵+ (86.46) and U⁶+ (68.17). A successful alkali fusion technique with NaOH flux followed by the extraction with PPVP is used to obtain a high-purity zirconia concentrate with a zircon content of 72.77 % and a purity of 98.29%. As a result of this, the improved factors could finally be used.

Keywords: zirconium extraction, partially phosphorylated polyvinyl phosphate (PPVP), acidic medium, zircon

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Authors: Palash Kumar Mollick, Leire Olazar, Laura Santamaria, Pablo Comendador, Manomita Mollick, Gartzen Lopez, Martin Olazar

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The entire world is skeptical towards a silver line technology of converting plastic waste into valuable synthetic gas. At this junction, besides an adequately studied conventional catalytic process for steam reforming, a non-thermal plasma is being introduced. Organic volatiles are produced in the first step, pyrolysing the plastic materials. Resultant lightweight olefins and carbon monoxide are the major components that undergo a steam reforming process to achieve syngas. A non-thermal plasma consists of ionized gases and free electrons with an electronic temperature as high as 10³ K. Organic volatiles are, in general, endorganics inactive and thus demand huge bond-breaking energy. Conventional catalyst is incapable of providing the required activation energy, leading to poor thermodynamic equilibrium, whereas a non-thermal plasma can actively collide with reactants to produce a rich mix of reactive species, including vibrationally or electronically excited molecules, radicals, atoms, and ions. In addition, non-thermal plasma provides nonequilibrium conditions leading to electric discharge only in certain degrees of freedom without affecting the intrinsic chemical conditions of the participating reactants and products. In this work, we report thermodynamic and kinetic aspects of the conversion of organic volatiles into syngas using a non-thermal plasma. Detailed characteristics of plasma and its effect on the overall yield of the process will be presented.

Keywords: non thermal plasma, plasma catalysis, steam reforming, syngas, plastic waste, green energy

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Authors: Shahram Naghizadeh Raeisi, Ali Alghooneh, Seyed Jalal Razavi Zahedkolaei

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Herein, a shelf stable (no refrigeration required) UHT processed, aseptically packaged whey protein drink was formulated by using a new strategy in microparticulate process. Applying thermal and two-dimensional mechanical treatments simultaneously, a modified protein (MWPC-80) was produced. Then the physical, thermal and thermodynamic properties of MWPC-80 were assessed using particle size analysis, dynamic temperature sweep (DTS), and differential scanning calorimetric (DSC) tests. Finally, using MWPC-80, a new RTD beverage was formulated, and shelf stability was assessed for three months at ambient temperature (25 °C). Non-isothermal dynamic temperature sweep was performed, and the results were analyzed by a combination of classic rate equation, Arrhenius equation, and time-temperature relationship. Generally, results showed that temperature dependency of the modified sample was significantly (Pvalue<0.05) less than the control one contained WPC-80. The changes in elastic modulus of the MWPC did not show any critical point at all the processed stages, whereas, the control sample showed two critical points during heating (82.5 °C) and cooling (71.10 °C) stages. Thermal properties of samples (WPC-80 & MWPC-80) were assessed using DSC with 4 °C /min heating speed at 20-90 °C heating range. Results did not show any thermal peak in MWPC DSC curve, which suggested high thermal resistance. On the other hands, WPC-80 sample showed a significant thermal peak with thermodynamic properties of ∆G:942.52 Kj/mol ∆H:857.04 Kj/mole and ∆S:-1.22Kj/mole°K. Dynamic light scattering was performed and results showed 0.7 µm and 15 nm average particle size for MWPC-80 and WPC-80 samples, respectively. Moreover, particle size distribution of MWPC-80 and WPC-80 were Gaussian-Lutresian and normal, respectively. After verification of microparticulation process by DTS, PSD and DSC analyses, a 10% why protein beverage (10% w/w/ MWPC-80, 0.6% w/w vanilla flavoring agent, 0.1% masking flavor, 0.05% stevia natural sweetener and 0.25% citrate buffer) was formulated and UHT treatment was performed at 137 °C and 4 s. Shelf life study did not show any jellification or precipitation of MWPC-80 contained beverage during three months storage at ambient temperature, whereas, WPC-80 contained beverage showed significant precipitation and jellification after thermal processing, even at 3% w/w concentration. Consumer knowledge on nutritional advantages of whey protein increased the request for using this protein in different food systems especially RTD beverages. These results could make a huge difference in this industry.

Keywords: high protein whey beverage, micropartiqulation, two-dimentional mechanical treatments, thermodynamic properties

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Authors: H. Aksas, H. Babaci, K. Louhab

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In this paper, a comparative study of the adsorption of Chromium and dyes, onto mixture biosorbents, olive stones and date pits at different percentage was investigated in aqueous solution. The study of various parameters: Effect of contact time, pH, temperature and initial concentration shows that these materials possess a high affinity for the adsorption of chromium for the adsorption of dye bezaktiv yellow HE-4G. To deepen the comparative study of the adsorption of chromium and dye with the use of different blends of olive stones and date pits, the following models are studied: Langmuir, Freundlich isotherms and Dubinin- Radushkvich (D-R) were used as the adsorption equilibrium data model. Langmuir isotherm model was the most suitable for the adsorption of the dye bezaktiv HE-4G and the D-R model is most suitable for adsorption Chrome. The pseudo-first-order model, pseudo-second order and intraparticle diffusion were used to describe the adsorption kinetics. The apparent activation energy was found to be less than 8KJ/mol, which is characteristic of a controlled chemical reaction for the adsorption of two materials. t was noticed that adsorption of chromium and dye BEZAKTIV HE-YELLOW 4G follows the kinetics of the pseudo second order. The study of the effect of temperature was quantified by calculating various thermodynamic parameters such as Gibbs free energy, enthalpy and entropy changes. The resulting thermodynamic parameters indicate the endothermic nature of the adsorption of Cr (VI) ions and the dye Bezaktiv HE-4G. But these materials are very good adsorbents, as they represent a low cost. in addition, it has been noticed that the greater the quantity of olive stone in the mixture increases, the adsorption ability of the dye or chromium increases.

Keywords: chromium ions, anions dye, sorption, mixed adsorbents, olive stone, date pits

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Authors: Mohamad Saab, Florent Real, Francois Virot, Laurent Cantrel, Valerie Vallet

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All spent nuclear fuel reprocessing plants use the PUREX process (Plutonium Uranium Refining by Extraction), which is a liquid-liquid extraction method. The organic extracting solvent is a mixture of tri-n-butyl phosphate (TBP) and hydrocarbon solvent such as hydrogenated tetra-propylene (TPH). By chemical complexation, uranium and plutonium (from spent fuel dissolved in nitric acid solution), are separated from fission products and minor actinides. During a normal extraction operation, uranium is extracted in the organic phase as the UO₂(NO₃)₂(TBP)₂ complex. The TBP solvent can form an explosive mixture called red oil when it comes in contact with nitric acid. The formation of this unstable organic phase originates from the reaction between TBP and its degradation products on the one hand, and nitric acid, its derivatives and heavy metal nitrate complexes on the other hand. The decomposition of the red oil can lead to violent explosive thermal runaway. These hazards are at the origin of several accidents such as the two in the United States in 1953 and 1975 (Savannah River) and, more recently, the one in Russia in 1993 (Tomsk). This raises the question of the exothermicity of reactions that involve TBP and all other degradation products, and calls for a better knowledge of the underlying chemical phenomena. A simulation tool (Alambic) is currently being developed at IRSN that integrates thermal and kinetic functions related to the deterioration of uranyl nitrates in organic and aqueous phases, but not of the n-butyl phosphate. To include them in the modeling scheme, there is an urgent need to obtain the thermodynamic and kinetic functions governing the deterioration processes in liquid phase. However, little is known about the thermodynamic properties, like standard enthalpies of formation, of the n-butyl phosphate molecules and of the UO₂(NO₃)₂(TBP)₂ UO₂(NO₃)₂(HDBP)(TBP) and UO₂(NO₃)₂(HDBP)₂ complexes. In this work, we propose to estimate the thermodynamic properties with Quantum Methods (QM). Thus, in the first part of our project, we focused on the mono, di, and tri-butyl complexes. Quantum chemical calculations have been performed to study several reactions leading to the formation of mono-(H₂MBP), di-(HDBP), and TBP in gas and liquid phases. In the gas phase, the optimal structures of all species were optimized using the B3LYP density functional. Triple-ζ def2-TZVP basis sets were used for all atoms. All geometries were optimized in the gas-phase, and the corresponding harmonic frequencies were used without scaling to compute the vibrational partition functions at 298.15 K and 0.1 Mpa. Accurate single point energies were calculated using the efficient localized LCCSD(T) method to the complete basis set limit. Whenever species in the liquid phase are considered, solvent effects are included with the COSMO-RS continuum model. The standard enthalpies of formation of TBP, HDBP, and H2MBP are finally predicted with an uncertainty of about 15 kJ mol⁻¹. In the second part of this project, we have investigated the fundamental properties of three organic species that mostly contribute to the thermal runaway: UO₂(NO₃)₂(TBP)₂, UO₂(NO₃)₂(HDBP)(TBP), and UO₂(NO₃)₂(HDBP)₂ using the same quantum chemical methods that were used for TBP and its derivatives in both the gas and the liquid phase. We will discuss the structures and thermodynamic properties of all these species.

Keywords: PUREX process, red oils, quantum chemical methods, hydrolysis

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Authors: Ruqaiya Khalil, Saman Usmani, Zaheer Ul-Haq

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The accurate characterization of ligand binding affinity is indispensable for designing molecules with optimized binding affinity. Computational tools help in many directions to predict quantitative correlations between protein-ligand structure and their binding affinities. Molecular dynamics (MD) simulation is a modern state-of-the-art technique to evaluate the underlying basis of ligand-protein interactions by characterizing dynamic and energetic properties during the event. Autoimmune diseases arise from an abnormal immune response of the body against own tissues. The current regimen for the described condition is limited to immune-modulators having compromised pharmacodynamics and pharmacokinetics profiles. One of the key player mediating immunity and tolerance, thus invoking autoimmunity is Interleukin-2; a cytokine influencing the growth of T cells. Molecular dynamics simulation techniques are applied to seek insight into the inhibitory mechanisms of newly synthesized compounds that manifested immunosuppressant potentials during in silico pipeline. In addition to estimation of free energies associated with ligand binding, MD simulation yielded us a great deal of information about ligand-macromolecule interactions to evaluate the pattern of interactions and the molecular basis of inhibition. The present study is a continuum of our efforts to identify interleukin-2 inhibitors of both natural and synthetic origin. Herein, we report molecular dynamics simulation studies of Interluekin-2 complexed with different antagonists previously reported by our group. The study of protein-ligand dynamics enabled us to gain a better understanding of the contribution of different active site residues in ligand binding. The results of the study will be used as the guide to rationalize the fragment based synthesis of drug-like interleukin-2 inhibitors as immune-modulators.

Keywords: immuno-modulators, MD simulation, protein-ligand interaction, structure-based drug design

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Authors: Kyohei Yoshino, Masahiko Matsumiya, Yuji Sasaki

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Recently, studies have been conducted on Au(III) extraction using ionic liquids (ILs) as extractants or diluents. ILs such as piperidinium, pyrrolidinium, and pyridinium have been studied as extractants for noble metal extractions. Furthermore, the polarity, hydrophobicity, and solvent miscibility of these ILs can be adjusted depending on their intended use. Therefore, the unique properties of ILs make them functional extraction media. The extraction mechanism of Au(III) using phosphonium-based ILs and relevant thermodynamic studies are yet to be reported. In the present work, we focused on the mechanism of Au(III) extraction and related thermodynamic analyses using phosphonium-based ILs. Triethyl-n-pentyl, triethyl-n-octyl, and triethyl-n-dodecyl phosphonium bis(trifluoromethyl-sulfonyl)amide, [P₂₂₂ₓ][NTf₂], (X = 5, 8, and 12) were investigated for Au(III) extraction. The IL–Au complex was identified as [P₂₂₂₅][AuCl₄] using UV–Vis–NIR and Raman spectroscopic analyses. The extraction behavior of Au(III) was investigated with a change in the [P₂₂₂ₓ][NTf₂]IL concentration from 1.0 × 10–4 to 1.0 × 10–1 mol dm−3. The results indicate that Au(III) can be easily extracted by the anion-exchange reaction in the [P₂₂₂ₓ][NTf₂]IL. The slope range 0.96–1.01 on the plot of log D vs log[P₂₂₂ₓ][NTf2]IL indicates the association of one mole of IL with one mole of [AuCl4−] during extraction. Consequently, [P₂₂₂ₓ][NTf₂] is an anion-exchange extractant for the extraction of Au(III) in the form of anions from chloride media. Thus, this type of phosphonium-based IL proceeds via an anion exchange reaction with Au(III). In order to evaluate the thermodynamic parameters on the Au(III) extraction, the equilibrium constant (logKₑₓ’) was determined from the temperature dependence. The plot of the natural logarithm of Kₑₓ’ vs the inverse of the absolute temperature (T–1) yields a slope proportional to the enthalpy (ΔH). By plotting T–1 vs lnKₑₓ’, a line with a slope range 1.129–1.421 was obtained. Thus, the result indicated that the extraction reaction of Au(III) using the [P₂₂₂ₓ][NTf₂]IL (X=5, 8, and 12) was exothermic (ΔH=-9.39〜-11.81 kJ mol-1). The negative value of TΔS (-4.20〜-5.27 kJ mol-1) indicates that microscopic randomness is preferred in the [P₂₂₂₅][NTf₂]IL extraction system over [P₂₂₂₁₂][NTf₂]IL. The total negative alternation in Gibbs energy (-5.19〜-6.55 kJ mol-1) for the extraction reaction would thus be relatively influenced by the TΔS value on the number of carbon atoms in the alkyl side length, even if the efficiency of ΔH is significantly influenced by the total negative alternations in Gibbs energy. Electrochemical analysis revealed that extracted Au(III) can be reduced in two steps: (i) Au(III)/Au(I) and (ii) Au(I)/Au(0). The diffusion coefficients of the extracted Au(III) species in [P₂₂₂ₓ][NTf₂] (X = 5, 8, and 12) were evaluated from 323 to 373 K using semi-integral and semi-differential analyses. Because of the viscosity of the IL medium, the diffusion coefficient of the extracted Au(III) increases with increasing alkyl chain length. The 4f7/2 spectrum based on X-ray photoelectron spectroscopy revealed that the Au electrodeposits obtained after 10 cycles of continuous extraction and electrodeposition were in the metallic state.

Keywords: au(III), electrodeposition, phosphonium-based ionic liquids, solvent extraction

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Authors: Murali Aarthy, Sanjeev Kumar Singh

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High risk human papillomaviruses are highly associated with the carcinoma of the cervix and the other genital tumors. Cervical cancer develops through the multistep process in which increasingly severe premalignant dysplastic lesions called cervical intraepithelial neoplastic progress to invasive cancer. The oncoprotein E7 of human papillomavirus expressed in the lower epithelial layers drives the cells into S-phase creating an environment conducive for viral genome replication and cell proliferation. The replication of the virus occurs in the terminally differentiating epithelium and requires the activation of cellular DNA replication proteins. To date, no suitable drug molecule is available to treat HPV infection whereas identification of potential drug targets and development of novel anti-HPV chemotherapies with unique mode of actions are expected. Hence, our present study aimed to identify the potential inhibitors analogous to EGCG, a green tea molecule which is considered to be safe to use for mammalian systems. A 3D similarity search on the natural small molecule library from natural product database using EGCG identified 11 potential hits based on their similarity score. The structure based docking strategies were implemented in the potential hits and the key interacting residues of protein with compounds were identified through simulation studies and binding free energy calculations. The conformational changes between the apoprotein and the complex were analyzed with the simulation and the results demonstrated that the dynamical and structural effects observed in the protein were induced by the compounds and indicated the dominance to the oncoprotein. Overall, our study provides the basis for the structural insights of the identified potential hits and EGCG and hence, the analogous compounds identified can be potent inhibitors against the HPV 16 E7 oncoprotein.

Keywords: EGCG, oncoprotein, molecular dynamics simulation, analogues

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Authors: Viktoriia Burkina, Vladimir Zlabek, Galia Zamaratskaia

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Cytochromes P450 (CYP) are important family of enzymes in Phase I metabolism. Environmental pollutants often act as inducers of the gene expression and activities CYP1A1 and CYP3A-like isoforms in fish. The activities are generally measured in the fish liver or gills, and less is known about tissue distribution of expression. In present study, the CYP1A1 and CYP3A-like activities were measured in rainbow trout liver, gill, intestine, heart, brain and gonads. The activities of CYP1A1 and CYP3A-like proteins were estimated as the rates of 7-ethoxyresorufin-O-deethylation (EROD) and benzyloxy-4-trifluoromethylcoumarin-O-debenzyloxylation (BFCOD), respectively. The CYP1A1 and CYP3A-like activities were detectable in all investigated fish tissues, with the highest activity in hepatic tissue followed by heart > brain > gill > intestine > gonads. To confirm the presence of CYP1A1 in different tissues, EROD activity was measured in presence of the selective inhibitors ellipticine (CYP1A1), ketoconazole (CYP3A), 8-methoxypsoralen (human CYP2A) and diallyl sulphide (CYP2E1). It was found that ellipticine, ketoconazole and 8-methoxypsoralen inhibited hepatic EROD activity by 88-98%. Ellipticine inhibited gill, intestine, and gonad EROD activity by 50%. In conclusion, EROD and BFCOD activities were detected in rainbow trout liver, gill, intestine, heart, brain and gonads. Further studies are needed to fully identify all CYP450 isoforms responsible for these activities. Acknowledgement: The study was financially supported by the Ministry of Education, Youth and Sports of the Czech Republic - projects „CENAKVA “(No. CZ.1.05/2.1.00/01.0024), “CENAKVA Center Development “(No. CZ.1.05/2.1.00/19.0380), “CENAKVA II “(No. LO1205 under the NPU I program), and "Development of USB - International mobility (No. CZ.02.2.69/0.0/0.0/16_027/0008364).

Keywords: BFCOD, EROD, fish, phase I metabolism, selective inhibitors

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Authors: Tooba N. Shamsi, Romana Perveen, Sadaf Fatima

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Protease Inhibitors (PIs) are widespread in nature, produced by animals, plants and microorganisms. They play vital role in various biological activities by keeping a check on activity of proteases. Present study aims to investigate antioxidant and anti-inflammatory properties of PPI from Cajanus cajan (CCTI) and Phaseolus limensis (LBTI). PPI was purified from C. cajan (PUSA-992) by ammonium sulfate precipitation followed by ion exchange chromatography. The anti-oxidant activity was analyzed by two most common radical scavenging assays of FRAP (ferric reducing antioxidant power) and DPPH (1,1- diphenyl-2-picrylhydrazyl). Also, in-vitro anti-inflammatory activity was evaluated using albumin denaturation assay and membrane stabilization assay at different concentrations. Ascorbic acid and aspirin were used as a standards for antioxidant and anti-inflammatory assays respectively. The PPIs were also checked for antimicrobial activity against a number of bacterial strains. The CCTI and LBTI showed DPPH radical scavenging activity in a concentration–dependent manner with IC50 values 544 µg/ml and 506 µg/ml respectively comparative to ascorbic acid which was 258 µg/ml. Following FRAP assay, it was evaluated that LBTI had 87.5% and CCTI showed 84.4% antioxidant activity, taking value of standard ascorbic acid to be 100%. The PPIs also showed in-vitro anti‐inflammatory activity by inhibiting the heat induced albumin denaturation with IC50 values of 686 µg/ml and 615 µg/ml for CCTI and LBTI respectively compared to the standard (aspirin) which was 70.8 µg/ml. Red blood cells membrane stabilization with IC50 values of 641 µg/ml and 587 µg/ml for CCTI and LBTI respectively against aspirin which showed IC50 value of 70.4 µg/ml. PPIs showed antibacterial activity against 7 known strains while there was apparently no action against fungi.

Keywords: Cajanus cajan, Phaseolus limensis, Lima beans, protein protease inhibitor, antioxidant, anti-inflammatory, antimicrobial activity

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Authors: Mohammad Faheem, M. Tabish Rehman, Mohd Danishuddin, Asad U. Khan

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The worldwide dissemination of CTX-M type β-lactamases is a threat to human health. Previously, we have reported the spread of blaCTX-M-15 gene in different clinical strains of Enterobacteriaceae from the hospital settings of Aligarh in north India. In view of the varying resistance pattern against cephalosporins and other β-lactam antibiotics, we intended to understand the correlation between MICs and catalytic activity of CTX-M-15. In this study, steady-state kinetic parameters and MICs were determined on E. coli DH5α transformed with blaCTX-M-15 gene that was cloned from Enterobacter cloacae (EC-15) strain of clinical background. The effect of conventional β-lactamase inhibitors (clavulanic acid, sulbactam and tazobactam) on CTX-M-15 was also studied. We have found that tazobactam is the best among these inhibitors against CTX-M-15. The inhibition characteristic of tazobactam is defined by its very low IC50 value (6 nM), high affinity (Ki = 0.017 µM) and better acylation efficiency (k+2/K9 = 0.44 µM-1s-1). It forms an acyl-enzyme covalent complex, which is quite stable (k+3 = 0.0057 s-1). Since increasing resistance has been reported against conventional b-lactam antibiotic-inhibitor combinations, we aspire to design a non-b-lactam core containing b-lactamase inhibitor. For this, we screened ZINC database and performed molecular docking to identify a potential non-β-lactam based inhibitor (ZINC03787097). The MICs of cephalosporin antibiotics in combination with this inhibitor gave promising results. Steady-state kinetics and molecular docking studies showed that ZINC03787097 is a reversible inhibitor which binds non-covalently to the active site of the enzyme through hydrogen bonds and hydrophobic interactions. Though, it’s IC50 (180 nM) is much higher than tazobactam, it has good affinity for CTX-M-15 (Ki = 0.388 µM). This study concludes that ZINC03787097 compound can be used as seed molecule to design more efficient non-b-lactam containing b-lactamase inhibitor that could evade pre-existing bacterial resistance mechanisms.

Keywords: ESBL, non-b-lactam-b-lactamase inhibitor, bioinformatics, biomedicine

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Authors: Belcher Fulele, W. A. A. Ddamba

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Study of solvent systems contributes to the understanding of intermolecular interactions that occur in binary mixtures. These interactions involves among others strong dipole-dipole interactions and weak van de Waals interactions which are of significant application in pharmaceuticals, solvent extractions, design of reactors and solvent handling and storage processes. Binary mixtures of solvents can thus be used as a model to interpret thermodynamic behavior that occur in a real solution mixture. Densities of pure DFM, n-alkanes (n-pentane, n-hexane, n-heptane and n-octane) and amides (N-methylformamide, N-ethylformamide, N,N-dimethylformamide and N,N-dimethylacetamide) as well as their [DFM + ((C5-C8) n-alkane or amide)] binary mixtures over the entire composition range, have been reported at temperature 293.15, 298.15 and 303.15 K and atmospheric pressure. These data has been used to derive the thermodynamic properties: the excess molar volume of solution, apparent molar volumes, excess partial molar volumes, limiting excess partial molar volumes, limiting partial molar volumes of each component of a binary mixture. The results are discussed in terms of possible intermolecular interactions and structural effects that occur in the binary mixtures. The variation of excess molar volume with DFM composition for the [DFM + (C5-C7) n-alkane] binary mixture exhibit a sigmoidal behavior while for the [DFM + n-octane] binary system, positive deviation of excess molar volume function was observed over the entire composition range. For each of the [DFM + (C5-C8) n-alkane] binary mixture, the excess molar volume exhibited a fall with increase in temperature. The excess molar volume for each of [DFM + (NMF or NEF or DMF or DMA)] binary system was negative over the entire DFM composition at each of the three temperatures investigated. The negative deviations in excess molar volume values follow the order: DMA > DMF > NEF > NMF. Increase in temperature has a greater effect on component self-association than it has on complex formation between molecules of components in [DFM + (NMF or NEF or DMF or DMA)] binary mixture which shifts complex formation equilibrium towards complex to give a drop in excess molar volume with increase in temperature. The Prigogine-Flory-Patterson model has been applied at 298.15 K and reveals that the free volume is the most important contributing term to the excess experimental molar volume data for [DFM + (n-pentane or n-octane)] binary system. For [DFM + (NMF or DMF or DMA)] binary mixture, the interactional term and characteristic pressure term contributions are the most important contributing terms in describing the sign of experimental excess molar volume. The mixture systems contributed to the understanding of interactions of polar solvents with proteins (amides) with non-polar solvents (alkanes) in biological systems.

Keywords: alkanes, amides, excess thermodynamic parameters, Prigogine-Flory-Patterson model

Procedia PDF Downloads 326

Authors: Padmesh Tirunelveli Narayanapillai, Joel Sharwinkumar, Gaitri Saravanan

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The biosorption of Xylenol Orange (XO) and Eriochrome Black T (EBT) from aqueous solutions by chemically activated Cocos nucifera and mango seed as a low-cost, natural, and eco-friendly biosorbents was investigated. The study for biosorption of XO and EBT was optimized by different experimental parameters, initial pH 2–7, temperature 30–60 °C, biosorbent dosage 0.1 – 0.5 g, and XO: EBT dye proportions 0 – 100 by weight %. Physicochemical characteristic studies were conducted by Fourier Transform Infrared (FTIR). The equilibrium uptake was increased with an increase in the initial dye concentrations in the solution. Biosorption kinetic data were properly fitted with the pseudo-second-order kinetic model. The experimental isotherms data were analyzed using Langmuir, Freundlich, Redlich-Peterson, and Toth isotherm equations. Thermodynamic parameters ∆Go, ∆Ho, and ∆So were calculated indicating that the biosorption of Xo and EBT dye is a spontaneous and endothermic process. The Langmuir model gave the best fit by higher correlation coefficient (R2 =0.9971) for both biosorbents at optimum circumstances as pH 3, temperature 30°C, dosage 0.5 g for chemically activated Cocos nucifera and 0.4 g for chemically activated mango seeds it assumes as monolayer adsorption. The maximum dye removal efficiency was determined as 79.75% with chemically activated mango seeds compared to chemically activated Cocos nucifera. In summary, this research work showed that chemically modified activated mango seed can be effectively used as a promising low-cost biosorbent for the removal of different XO and EBT mixed dye combinations from aqueous solutions.

Keywords: mixed dye proportions, xylenol orange and eriochrome black t, chemically activated cocos nucifera and mango seed, kinetic, isotherm and thermodynamic studies, FTIR

Procedia PDF Downloads 40

Authors: Hossein Ghaedamini, Salman Farahbakhsh, Alireza Amirbeigi, Zahra Saghafi, Salman Daneshi, Alireza Ghaedamini

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Background: Assessing the challenges of clinical education of medical students is one of the most important and sensitive parts of medical education. The aim of this study was to investigate the views and experiences of Kerman medical students on the factors that facilitate and inhibit the quality of clinical education. Materials and Methods: This research was qualitative and used a phenomenological approach. The study population included medical interns of Kerman University of Medical Sciences in 1400. The method of data collection was in-depth interviews with participants. Data were encoded and analyzed by Claizey stepwise model. Results: First, about 540 primary codes were extracted in the form of two main themes (facilitators and inhibitors) and 10 sub-themes including providing motivational models and creating interest in interns, high scientific level of professors and the appropriate quality of their teaching, the use of technology in the clinical education process, delegating authority and freedom of action and more responsibilities to interns, inappropriate treatment of some officials, professors, assistants and department staff with their interns, inadequate educational programming, lack of necessary cooperation and providing inappropriate treatment by clinical training experts for interns, inadequate evaluation method in clinical training for interns, poor quality mornings, the unefficiency of grand rounds, the inappropriate way of evaluating clinical training for interns, the lack of suitable facilities and conditions with the position of a medical intern, and the hardwork of some departments were categorized. Conclusion: Clinical education is always mixed with special principles and subtleties, and special attention to facilitators and inhibitors in this process has an important role in improving its quality.

Keywords: clinical education, medical students, qualitative study, education

Procedia PDF Downloads 45

Authors: Vladimir Messerle, Alfred Mosse, Alexandr Ustimenko, Oleg Lavrichshev

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Hygiene and sanitary study of typical medical-biological waste made in Kazakhstan, Russia, Belarus and other countries show that their risk to the environment is much higher than that of most chemical wastes. For example, toxicity of solid waste (SW) containing cytotoxic drugs and antibiotics is comparable to toxicity of radioactive waste of high and medium level activity. This report presents the results of the thermodynamic analysis of thermal processing of SW and experiments at the developed plasma unit for SW processing. Thermodynamic calculations showed that the maximum yield of the synthesis gas at plasma gasification of SW in air and steam mediums is achieved at a temperature of 1600K. At the air plasma gasification of SW high-calorific synthesis gas with a concentration of 82.4% (СO – 31.7%, H2 – 50.7%) can be obtained, and at the steam plasma gasification – with a concentration of 94.5% (СO – 33.6%, H2 – 60.9%). Specific heat of combustion of the synthesis gas produced by air gasification amounts to 14267 kJ/kg, while by steam gasification - 19414 kJ/kg. At the optimal temperature (1600 K), the specific power consumption for air gasification of SW constitutes 1.92 kWh/kg, while for steam gasification - 2.44 kWh/kg. Experimental study was carried out in a plasma reactor. This is device of periodic action. The arc plasma torch of 70 kW electric power is used for SW processing. Consumption of SW was 30 kg/h. Flow of plasma-forming air was 12 kg/h. Under the influence of air plasma flame weight average temperature in the chamber reaches 1800 K. Gaseous products are taken out of the reactor into the flue gas cooling unit, and the condensed products accumulate in the slag formation zone. The cooled gaseous products enter the gas purification unit, after which via gas sampling system is supplied to the analyzer. Ventilation system provides a negative pressure in the reactor up to 10 mm of water column. Condensed products of SW processing are removed from the reactor after its stopping. By the results of experiments on SW plasma gasification the reactor operating conditions were determined, the exhaust gas analysis was performed and the residual carbon content in the slag was determined. Gas analysis showed the following composition of the gas at the exit of gas purification unit, (vol.%): СO – 26.5, H2 – 44.6, N2–28.9. The total concentration of the syngas was 71.1%, which agreed well with the thermodynamic calculations. The discrepancy between experiment and calculation by the yield of the target syngas did not exceed 16%. Specific power consumption for SW gasification in the plasma reactor according to the results of experiments amounted to 2.25 kWh/kg of working substance. No harmful impurities were found in both gas and condensed products of SW plasma gasification. Comparison of experimental results and calculations showed good agreement. Acknowledgement—This work was supported by Ministry of Education and Science of the Republic of Kazakhstan and Ministry of Education and Science of the Russian Federation (Agreement on grant No. 14.607.21.0118, project RFMEF160715X0118).

Keywords: coal, efficiency, ignition, numerical modeling, plasma-fuel system, plasma generator

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Authors: Diana Larisa Vladoiu, Vasile Ostafe, Adriana Isvoran

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Molecular docking calculations reveal that pesticides provide favorable interactions with the bacterial chitinases. Pesticides interact with both hydrophilic and aromatic residues involved in the active site of the enzymes, their positions partially overlapping the substrate and the inhibitors locations. Molecular docking outcomes, in correlation with experimental literature data, suggest that the pesticides may be degraded or having an inhibitor effect on the activity of these enzymes, depending of the application dose and rate.

Keywords: chitinases, inhibition, molecular docking, pesticides

Procedia PDF Downloads 519

Authors: Rajapaksha Gedara Prasad Tharanga Jayasooriya, Matharage Gayani Dilshara, Yung Hyun Choi, Gi-Young Kim

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Camptothecin (CPT) is a quinolone alkaloid which inhibits DNA topoisomerase I that induces cytotoxicity in a variety of cancer cell lines. We previously showed that CPT effectively inhibited invasion of prostate cancer cells and also combined treatment with subtoxic doses of CPT and TNF-related apoptosis-inducing ligand (TRAIL) potentially enhanced apoptosis in a caspase-dependent manner in hepatoma cancer cells. Here, we found that treatment with CPT caused an irreversible cell cycle arrest in the G2/M phase. CPT-induced cell cycle arrest was associated with a decrease in protein levels of cell division cycle 25C (Cdc25C) and increased the level of cyclin B and p21. The CPT-induced decrease in Cdc25C was blocked in the presence of proteasome inhibitor MG132, thus reversed the cell cycle arrest. In addition to that treatment of CPT-increased phosphorylation of Cdc25C was the resulted of activation of checkpoint kinase 2 (Chk2), which was associated with phosphorylation of ataxia telangiectasia-mutated. Interestingly CPT induced G2/M phase of the cell cycle arrest is reactive oxygen species (ROS) dependent where ROS inhibitors NAC and GSH reversed the CPT-induced cell cycle arrest. These results further confirm by using transient knockdown of nuclear factor-erythroid 2-related factor 2 (Nrf2) since it regulates the production of ROS. Our data reveal that treatment of siNrf2 increased the ROS level as well as further increased the CPT induce G2/M phase cell cycle arrest. Our data also indicate CPT-enhanced cell cycle arrest through the extracellular signal-regulated kinase (ERK) and the c-Jun N-terminal kinase (JNK) pathway. Inhibitors of ERK and JNK more decreased the Cdc25C expression and protein expression of p21 and cyclin B. These findings indicate that Chk2-mediated phosphorylation of Cdc25C plays a major role in G2/M arrest by CPT.

Keywords: camptothecin, cell cycle, checkpoint kinase 2, nuclear factor-erythroid 2-related factor 2, reactive oxygen species

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Authors: Kamelia Hamza

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Background: Proton pump inhibitors (PPIs) are the most prescribed drug classes for pediatric gastroesophageal reflux disease (GERD).Many patients are treated with these drugs for atypical manifestations attributed to gastroesophageal reflux (GER), even in the absence of proved causal relationship. There is an impression of increase use of PPI's treatment for reflux in "clalit health services," the largest health organization in Israel. In the recent years, the medicine is given without restriction, it's not limited to pediatric gastroenterologists only, but pediatricians and family doctors. The objective of this study is to evaluate the hypothesis that exposure to PPIs during the first year of life is associated with an increased risk of developing late adverse diseases: pneumonia, asthma, AGE, IBD, celiac disease, allergic disorders, obesity, attention deficit hyperactivity disorders (ADHD), autism spectrum disorders (ASD). Methods: The study is a retrospective case-control cohort study based on a computerized database of Clalit Health Services (CHS). It includes 9844 children born between 2002-2018 and reported to complain of at least one of the symptoms (reflux/ spitting up, irritability, feeding difficulties, colics). The study population included the study group (n=4922) of children exposed to PPIs at any time prior to the first year of life and a control group (n=4922) child not exposed to PPIs who were matched to each case of the study group on age, race, socioeconomic status, and year of birth. The prevalence of late complications/diseases in the study group was compared with the prevalence of late complications/diseases diagnosis between 2002-2020 in the control group. Odds ratios and 95% confidence intervals were calculated by using logistic regression models. Results: We found that compared to the control group, children exposed to PPIs in the first year of life had an increased risk of developing several late complications/ disorders: pneumonia, asthma, various allergies (urticaria, allergic rhinitis, or allergic conjunctivitis) OR, inhalant allergies, and food allergies. In addition, they showed an increased risk of being diagnosed with ADHD or ASD, but children exposed to PPIs in the first year of life had decrease the risk of obesity by 17% (OR 0.825, 95%CI 0.697-0.976). Conclusions: We found significant associations between the use of PPIs during the first year of life and subsequent development of late complications/diseases such as respiratory diseases, allergy diseases, ADHD, and ASD. More studies are needed to prove causality and determine the mechanism behind the effect of PPIs and the development of late complications.

Keywords: acid suppressing medications, proton pump inhibitors, histamine 2 blocker, late complications, gastroesophageal reflux, gastroesophageal reflux disease, acute gastroenteritis, community acquired pneumonia, asthma, allergic diseases, obesity, inflammatory bowel diseases, ulcerative colitis, crohn disease, attention deficit hyperactivity disorders, autism spectrum disorders

Procedia PDF Downloads 77

Authors: Claudia Matassa, Matthias Hohne, Dominic Ormerod, Yamini Satyawali

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Chiral amines integrate the backbone of several active pharmaceutical ingredients (APIs) used in modern medicine for the treatment of a vast range of diseases. Despite the demand, their synthesis remains challenging. Besides a range of chemicals and enzymatical methods, chiral amine synthesis using transaminases (EC 2.6.1.W) represents a useful alternative to access this important class of compounds. Even though transaminases exhibit excellent stereo and regioselectivity and the potential for high yield, the reaction suffers from a number of challenges, including the thermodynamic equilibrium, product inhibition, and low substrate solubility. In this work, we demonstrate a membrane assisted strategy for addressing these challenges. It involves the use of high molecular weight (HMW) amine donors for the transaminase-catalyzed synthesis of 4-phenyl-2-butylamine in both aqueous and organic solvent media. In contrast to common amine donors such as alanine or isopropylamine, these large molecules, provided in excess for thermodynamic equilibrium shifting, are easily retained by commercial nanofiltration membranes; thus a selective permeation of the desired smaller product amine is possible. The enzymatic transamination in aqueous media, combined with selective product removal shifted the equilibrium enhancing substrate conversion by an additional 25% compared to the control reaction. Along with very efficient amine product removal, there was undesirable loss of ketone substrate and low product concentration was achieved. The system was therefore further improved by performing the reaction in organic solvent (n-heptane). Coupling the reaction system with membrane-assisted product removal resulted in a highly concentrated and relatively pure ( > 97%) product solution. Moreover, a product yield of 60% was reached, compared to 15% without product removal.

Keywords: amine donor, chiral amines, in situ product removal, transamination

Procedia PDF Downloads 119

Authors: Richard Adu Antwako

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Coastal wetland destruction and its consequences have recently taken the center stage of global discussions. This phenomenon is no gray area to humanity as coastal wetland-human interaction seems inevitably ingrained in the earliest civilizations, amidst the demanding use of its resources to meet their necessities. The severity of coastal wetland destruction parallels with growing civilizations, and it is against this backdrop that, this paper interrogated the causes of coastal wetland destruction in Harper City in Liberia, compared the degree of coastal wetland stressors to the non-equilibrium thermodynamic scale as well as suggested an integrated coastal zone management to address the problems. Literature complemented the primary data gleaned via global positioning system devices, field observation, questionnaire, and interviews. Multi-sampling techniques were used to generate data from the sand miners, institutional heads, fisherfolk, community-based groups, and other stakeholders. Non-equilibrium thermodynamic theory remains vibrant in discerning the ecological stability, and it would be employed to further understand the coastal wetland destruction in Harper City, Liberia and to measure the coastal wetland stresses-amplitude and elasticity. The non-equilibrium thermodynamics postulates that the coastal wetlands are capable of assimilating resources (inputs), as well as discharging products (outputs). However, the input-output relationship exceedingly stretches beyond the thresholds of the coastal wetlands, leading to coastal wetland disequilibrium. Findings revealed that the sand mining, mangrove removal, and crude dumping have transformed the coastal wetlands, resulting in water pollution, flooding, habitat loss and disfigured beaches in Harper City in Liberia. This paper demonstrates that the coastal wetlands are converted into developmental projects and agricultural fields, thus, endangering the future society against nature.

Keywords: amplitude, crude dumping, elasticity, non-equilibrium thermodynamics, wetland destruction

Procedia PDF Downloads 104

Authors: Sobia Mushtaq, Firdaus E. Bareen, Asma Tayyeb

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This study conducted to investigate the metal biosorption potential of indigenous Trichoderma species (T. harzianum KS05T01, T. longibrachiatum KS09T03, Trichoderma sp KS17T09., T. viridi KS17T011, T. atrobruneo KS21T014, and T. citrinoviride) that have been isolated from contaminated soil of Kasur Tannery Waste Management Agency. The effect of different biosorption parameters as initial metal ion concentration, pH, contact time , and temperature of incubation was investigated on the biosorption potential of these species. The metal removal efficiency and (E%) and metal uptake capacity (mg/g) increased along with the increase of initial metal concentration in media. The Trichoderma species can tolerate and survive under heavy metal stress up to 800mg/L. Among the two isotherm models were applied on the biosorption data, Langmuir isotherm model and Freundlich isotherm model, maximum correlation coefficients values (R 2 ) of 1was found for Langmuir model, which showed the better fitted model for the Trichoderma biosorption. The metal biosorption was increased with the increase of temperature and pH of the media. The maximum biosorption was observed between 25-30 o C and at pH 6.-7.5, while the biosorption rate was increased from 3-6 days of incubation, and then the rate of biosorption was slowed down. The biosorption data was better fitted for Pseudo kinetic first order during the initial days of biosorption. Thermodynamic parameters as standard Gibbs free energy (G), standard enthalpy change (H), and standard entropy (S) were calculated. The results confirmed the heavy metal biosorption by Trichoderma species was endothermic and spontaneous reaction in nature. The FTIR spectral analysis and SEM-EDX analysis of the treated and controlled mycelium revealed the changes in the active functional sites and morphological variations of the outer surface. The data analysis envisaged that high metal tolerance exhibited by Trichoderma species indicates its potential as efficacious and successful mediator for bioremediation of the heavy metal polluted environments.

Keywords: heavy metal, fungal biomass, biosorption, kinetics

Procedia PDF Downloads 92

Authors: Makhlouf Mourad, Messabih Sidi Mohamed, Bouchher Omar, Houali Farida, Benrachedi Khaled

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Mesoporous materials are very commonly used as adsorbent materials for removing phenolic compounds. However, the adsorption mechanism of these compounds is still poorly controlled. However, understanding the interactions mesoporous materials/adsorbed molecules is very important in order to optimize the processes of liquid phase adsorption. The difficulty of synthesis is to keep an orderly and cubic pore structure and achieve a homogeneous surface modification. The grafting of Si(CH₃)₃ was chosen, to transform hydrophilic surfaces hydrophobic surfaces. The aim of this work is to study the kinetics and thermodynamics of two volatile organic compounds VOC phenol (PhOH) and P hydroxy benzoic acid (4AHB) on a mesoporous material of type MCM-48 grafted with an organosilane of the Trimethylchlorosilane (TMCS) type, the material thus grafted or functionalized (hereinafter referred to as MCM-48-G). In a first step, the kinetic and thermodynamic study of the adsorption isotherms of each of the VOCs in mono-solution was carried out. In a second step, a similar study was carried out on a mixture of these two compounds. Kinetic models (pseudo-first order, pseudo-second order) were used to determine kinetic adsorption parameters. The thermodynamic parameters of the adsorption isotherms were determined by the adsorption models (Langmuir, Freundlich). The comparative study of adsorption of PhOH and 4AHB proved that MCM-48-G had a high adsorption capacity for PhOH and 4AHB; this may be related to the hydrophobicity created by the organic function of TMCS in MCM-48-G. The adsorption results for the two compounds using the Freundlich and Langmuir models show that the adsorption of 4AHB was higher than PhOH. The values ​​obtained by the adsorption thermodynamics show that the adsorption interactions for our sample with the phenol and 4AHB are of a physical nature. The adsorption of our VOCs on the MCM-48 (G) is a spontaneous and exothermic process.

Keywords: adsorption, kinetics, isotherm, mesoporous materials, Phenol, P-hydroxy benzoique acid

Procedia PDF Downloads 178

Authors: Hanan Mohamed Abd Elmoneim, Rawan Saleh AlJawi, Razan Saleh AlJawi, Aseel Abdullah AlMasoudi , Zyad Adnan Turkistani, Anas Abdulkarim Alkhoutani , Ohood Musaed AlJuhani , Hanan Attiyah AlZahrani

Abstract:

Background Esophageal cancer is the eighth most common cancer worldwide. More than 90% of esophageal cancers are either squamous cell carcinoma or adenocarcinoma. Squamous dysplasia is a precancerous lesion for squamous cell carcinoma and Barrett's esophagus is the precancerous lesion for adenocarcinoma. Gastro-esophageal reflux disease (GERD) is the initiation factor for Barrett's esophagus. Cyclooxygenase-2 (COX-2) is a key enzyme in arachidonic metabolism. It appears to play an important role in gastrointestinal carcinogenesis. COX-2 activity may be a potential target for the prevention of cancer progression by selective COX-2 inhibitors, which decrease proliferation and increase apoptosis. Objectives To assess COX-2 expression in premalignant and malignant esophageal epitheliums changes and detect its roles in progression of these lesions. Materials and Methods We analyzed the expression of COX-2 immunohistochemically in 40 esophageal biopsies utilizing the streptavidin-biotin-peroxidase complex method on archival formalin fixed-paraffin embedded blocks. Histopathologically, 17 (42.5%) of cases were non-malignant cases which included GERD, Barrett's esophagus and squamous dysplasia. The malignant cases were 23 (57.5%) squamous cell carcinoma, adenocarcinoma and undifferentiated carcinoma. Results In non-malignant cases 7 (41.2%) out of 17 cases had high COX-2 expression. In squamous cell carcinoma 10 (83.3%) out of 12 cases had high COX-2 expression. The expression of COX-2 was high in all 9 (100%) cases of adenocarcinoma. COX-2 expression is significantly increased (P=0.005 and P=0.0001) in squamous cell carcinoma and adenocarcinoma respectively. There was a significant difference in COX-2 immunoreactivity between malignant and non-malignant lesions (P=0.0003). Conclusion COX-2 is responsible for the progression of esophageal diseases from benign to malignant. We recommend that COX-2 immunohistochemistry should be done routinely for premalignant and malignant esophageal lesions as selective COX-2 inhibitors will be helpful in the treatment. Further studies on molecular and genetic basis of COX-2 expression are needed to unmask its role and relation to progression of esophageal lesions.

Keywords: Cox-2, Esophageal adinocarcinoma, Esophageal squamous cell carcinoma, Immunohistochemistry.

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Authors: Keltoum Bouherine, Olivier Leroy

Abstract:

The present work is dedicated to study a three–dimensional (3D) self-consistent fluid simulation of microwave discharges of argon plasma in PECVD reactor. The model solves the Maxwell’s equations, continuity equations for charged species and the electron energy balance equation, coupled with Poisson’s equation, and Navier-Stokes equations by finite element method, using COMSOL Multiphysics software. In this study, the simulations yield the profiles of plasma components as well as the charge densities and electron temperature, the electric field, the gas velocity, and gas temperature. The results show that the microwave plasma reactor is outside of local thermodynamic equilibrium.The present work is dedicated to study a three–dimensional (3D) self-consistent fluid simulation of microwave discharges of argon plasma in PECVD reactor. The model solves the Maxwell’s equations, continuity equations for charged species and the electron energy balance equation, coupled with Poisson’s equation, and Navier-Stokes equations by finite element method, using COMSOL Multiphysics software. In this study, the simulations yield the profiles of plasma components as well as the charge densities and electron temperature, the electric field, the gas velocity, and gas temperature. The results show that the microwave plasma reactor is outside of local thermodynamic equilibrium.

Keywords: electron density, electric field, microwave plasma reactor, gas velocity, non-equilibrium plasma

Procedia PDF Downloads 303

Authors: Taiheng Zhang, Hongbin Zhao

Abstract:

Compressed air energy storage become increasingly vital for solving intermittency problem of some renewable energies. In this study, a new hybrid system on a combination of compressed air energy storage (CAES), solid oxide fuel cell (SOFC), gas turbine (GT), and organic Rankine cycle (ORC) is proposed. In the new system, excess electricity during off-peak time is utilized to compress air. Then, the compressed air is stored in compressed air storage tank. During peak time, the compressed air enters the cathode of SOFC directly instead of combustion chamber of traditional CAES. There is no air compressor consumption of SOFC-GT in peak demand, so SOFC- GT can generate power with high-efficiency. In addition, the waste heat of exhaust from GT is recovered by applying an ORC. Three different organic working fluid (R123, R601, R601a) of ORC are chosen to evaluate system performance. Based on Aspen plus and Engineering Equation Solver (EES) software, energy and exergoeconomic analysis are used to access the viability of the combined system. Besides, the effect of two parameters (fuel flow and ORC turbine inlet pressure) on energy efficiency is studied. The effect of low-price electricity at off-peak hours on thermodynamic criteria (total unit exergy cost of products and total cost rate) is also investigated. Furthermore, for three different organic working fluids, the results of round-trip efficiency, exergy efficiency, and exergoeconomic factors are calculated and compared. Based on thermodynamic performance and exergoeconomic performance of different organic working fluids, the best suitable working fluid will be chosen. In conclusion, this study can provide important guidance for system efficiency improvement and viability.

Keywords: CAES, SOFC, ORC, energy and exergoeconomic analysis, organic working fluids

Procedia PDF Downloads 91