Search results for: hydrogen sulfide

Authors: Zainab Bibi, Afsheen Aman, Shah Ali Ul Qader

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Endo-β-1,4-xylanases [EC 3.2.1.8] are one of the major groups of enzymes that are involved in degradation process of xylan and have several applications in food, textile and paper processing industries. Due to broad utility of endo-β-1,4-xylanase, researchers are focusing to increase the productivity of this hydrolase from various microbial species. Harsh industrial condition, faster reaction rate and efficient hydrolysis of xylan with low risk of contamination are critical requirements of industry that can be fulfilled by synthesizing the enzyme with efficient properties. In the current study, a newly isolated thermophile Geobacillus stearothermophilus KIBGE-IB29 was used in order to attain the maximum production of endo-1,4-β-xylanase. Bacterial culture was isolated from soil, collected around the blast furnace site of a steel processing mill, Karachi. Optimization of various nutritional and physical factors resulted the maximum synthesis of endo-1,4-β-xylanase from a thermophile. High production yield was achieved at 60°C and pH-6.0 after 24 hours of incubation period. Various nitrogen sources viz. peptone, yeast extract and meat extract improved the enzyme synthesis with 0.5%, 0.2% and 0.1% optimum concentrations. Dipotassium hydrogen phosphate (0.25%), potassium dihydrogen phosphate (0.05%), ammonium sulfate (0.05%) and calcium chloride (0.01%) were noticed as valuable salts to improve the production of enzyme. The thermophilic nature of isolate, with its broad pH stability profile and reduced fermentation time indicates its importance for effective xylan saccharification and for large scale production of endo-1,4-β-xylanase.

Keywords: geobacillus, optimization, production, xylanase

Procedia PDF Downloads 308

Authors: N. Rajendra Prasad

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Resveratrol (RSV), a grape phytochemical, has drawn greater attention because of its beneficial ef-fects against cancer. However, RSV has some draw-backs such as unstabilization, poor water solubility and short biological half time, which limit the utili-zation of RSV in medicine, food and pharmaceutical industries. In this study, we have encapsulated RSV in gelatin nanoparticles (GNPs) and studied its anti-cancer efficacy in NCI-H460 lung cancer cells. SEM and DLS studies have revealed that the prepared RSV-GNPs possess spherical shape with a mean diameter of 294 nm. The successful encapsulation of RSV in GNPs has been achieved by the cross-linker glutaraldehyde probably through Schiff base reaction and hydrogen bond interaction. Spectrophotometric analysis revealed that the max-imum of 93.6% of RSV has been entrapped in GNPs. In vitro drug release kinetics indicated that there was an initial burst release followed by a slow and sustained release of RSV from GNPs. The prepared RSV-GNPs exhibited very rapid and more efficient cellular uptake than free RSV. Further, RSV-GNPs treatment showed greater antiproliferative efficacy than free RSV treatment in NCI-H460 cells. It has been found that greater ROS generation, DNA damage and apoptotic incidence in RSV-GNPs treated cells than free RSV treatment. Erythrocyte aggregation assay showed that the prepared RSV-GNPs formulation elicit no toxic response. HPLC analysis revealed that RSV-GNPs was more bioavailable and had a longer half-life than free RSV. Hence, GNPs carrier system might be a promising mode for controlled delivery and for improved therapeutic index of poorly water soluble RSV.

Keywords: resveratrol, coacervation, anticancer gelatin nanoparticles, lung cancer, controlled release

Procedia PDF Downloads 447

Authors: Ume Habiba, Shafaqat Ali, Mujahid Farid, Muhammad Bilal Shakoor

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Copper (Cu) is an essential micronutrient for normal plant growth and development, but in excess, it is also toxic to plants. The present study investigated the influence of ethylenediaminetetraacetic acid (EDTA) in enhancing Cu uptake and tolerance as well as the morphological and physiological responses of Brassica napus L. seedlings under Cu stress. Four-week-old seedlings were transferred to hydroponics containing Hoagland’s nutrient solution. After 2 weeks of transplanting, three levels (0, 50, and 100 μM) of Cu were applied with or without application of 2.5 mM EDTA and plants were further grown for 8 weeks in culture media. Results showed that Cu alone significantly decreased plant growth, biomass, photosynthetic pigments, and gas exchange characteristics. Cu stress also reduced the activities of antioxidants, such as superoxide dismutase (SOD), peroxidase (POD), ascorbate peroxidase (APX), and catalase (CAT) along with protein contents. Cu toxicity increased the concentration of reactive oxygen species (ROS) as indicated by the increased production of malondialdehyde (MDA) and hydrogen peroxide (H2O2) in both leaves and roots. The application of EDTA significantly alleviated Cu-induced toxic effects in B. napus, showing remarkable improvement in all these parameters. EDTA amendment increased the activity of antioxidant enzymes by decreasing the concentrations of MDA and H2O2 both in leaves and roots of B. napus. Although, EDTA amendment with Cu significantly increased Cu uptake in roots, stems, and leaves in decreasing order of concentration but increased the growth, photosynthetic parameters, and antioxidant enzymes. These results showed that the application of EDTA can be a useful strategy for phytoextraction of Cu by B. napus from contaminated soils.

Keywords: antioxidants, biomass, copper, EDTA, phytoextraction, tolerance

Procedia PDF Downloads 411

Authors: Said Belaaouad

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This study aimed to explore the quantitative structure-activity relationship (QSAR) of 1,2,4-Triazine-3(2H)-one derivative as a potential anticancer agent against breast cancer. The electronic descriptors were obtained using the Density Functional Theory (DFT) method, and a multiple linear regression techniques was employed to construct the QSAR model. The model exhibited favorable statistical parameters, including R2=0.849, R2adj=0.656, MSE=0.056, R2test=0.710, and Q2cv=0.542, indicating its reliability. Among the descriptors analyzed, absolute electronegativity (χ), total energy (TE), number of hydrogen bond donors (NHD), water solubility (LogS), and shape coefficient (I) were identified as influential factors. Furthermore, leveraging the validated QSAR model, new derivatives of 1,2,4-Triazine-3(2H)-one were designed, and their activity and pharmacokinetic properties were estimated. Subsequently, molecular docking (MD) and molecular dynamics (MD) simulations were employed to assess the binding affinity of the designed molecules. The Tubulin colchicine binding site, which plays a crucial role in cancer treatment, was chosen as the target protein. Through the simulation trajectory spanning 100 ns, the binding affinity was calculated using the MMPBSA script. As a result, fourteen novel Tubulin-colchicine inhibitors with promising pharmacokinetic characteristics were identified. Overall, this study provides valuable insights into the QSAR of 1,2,4-Triazine-3(2H)-one derivative as potential anticancer agent, along with the design of new compounds and their assessment through molecular docking and dynamics simulations targeting the Tubulin-colchicine binding site.

Keywords: QSAR, molecular docking, ADMET, 1, 2, 4-triazin-3(2H)-ones, breast cancer, anticancer, molecular dynamic simulations, MMPBSA calculation

Procedia PDF Downloads 97

Authors: Alireza Jalalvand, Maryam Saleh, Somayeh Behjat Khatouni, Zahra Bahri Najafi, Foroozan Fatahinia, Narges Ismailzadeh, Behrokh Farahmand

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Object: In the last two decades, the recent outbreak of Coronavirus (SARS-CoV-2) imposed a global pandemic in the world. Despite the increasing prevalence of the disease, there are no effective drugs to treat it. A suitable and rapid way to afford an effective drug and treat the global pandemic is a computational drug study. This study used molecular docking methods to examine the potential inhibition of over 50 antiviral drugs against three fundamental proteins of SARS-CoV-2. METHODS: Through a literature review, three important proteins (a key protease, RNA-dependent RNA polymerase (RdRp), and spike) were selected as drug targets. Three-dimensional (3D) structures of protease, spike, and RdRP proteins were obtained from the Protein Data Bank. Protein had minimal energy. Over 50 antiviral drugs were considered candidates for protein inhibition and their 3D structures were obtained from drug banks. The Autodock 4.2 software was used to define the molecular docking settings and run the algorithm. RESULTS: Five drugs, including indinavir, lopinavir, saquinavir, nelfinavir, and remdesivir, exhibited the highest inhibitory potency against all three proteins based on the binding energies and drug binding positions deduced from docking and hydrogen-bonding analysis. Conclusions: According to the results, among the drugs mentioned, saquinavir and lopinavir showed the highest inhibitory potency against all three proteins compared to other drugs. It may enter laboratory phase studies as a dual-drug treatment to inhibit SARS-CoV-2.

Keywords: covid-19, drug repositioning, molecular docking, lopinavir, saquinavir

Procedia PDF Downloads 88

Authors: Alvaro Ramírez, Martín Muñoz-Morales, Ester López- Fernández, Javier Llanos, C. Ania

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Carbon blacks are value-added materials typically produced through the incomplete combustion or thermal decomposition of hydrocarbons. Traditionally, they have been used as catalysts in many different applications, but in the last decade, their potential in green chemistry has gained significant attention. Among them, the electrochemical production of H₂O₂ has attracted interest because of their properties as high oxidant capacity or their industrial interest as a bleaching agent. Carbon blacks are commonly used in this application in a catalytic ink that is drop-casted on supporting electrodes and acts as catalysts for the electrochemical production of H₂O₂ through oxygen reduction reaction (ORR). However, the different structural and electrochemical behaviors of each type of carbon black influence their applications. In this line, the term ‘carbon black’, has to be considered as a generic name that does not guarantee any physicochemical properties if any further description is mentioned. In fact, different specific surface area (SSA), surface functional groups, porous structure, and electro catalysts effect seem very important for electrochemical applications, and considerable differences were found during the analysis of four types of carbon blacks. Thus, the aim of this work is to evaluate the influence of SSA, porous structure, oxygen functional groups, and structural defects to differentiate among these carbon blacks (e.g. Vulcan XC72, Superior Graphite Co, Printex XE2, and Prolabo) for H₂O₂ production via ORR, using carbon paper as electrode support with improved selectivity and efficiency. Results indicate that the number and size of pores, along with surface functional groups, are key parameters that significantly affect the overall process efficiency.

Keywords: carbon blacks, oxygen reduction reaction, hydrogen peroxide, porosity, surface functional groups

Procedia PDF Downloads 44

Authors: Ionela-Daniela Carja, Diana Serbezeanu, Tachita Vlad-Bubulac, Corneliu Hamciuc

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Nowadays, epoxy materials are extensively used in ever more areas and under ever more demanding environmental conditions due to their remarkable combination of properties, light weight and ease of processing. However, these materials greatly increase the fire risk due to their flammability and possible release of toxic by-products as a result of their chemical composition which consists mainly from carbon and hydrogen atoms. Therefore, improving the fire retardant behaviour to prevent the loss of life and property is of particular concern among government regulatory bodies, consumers and manufacturers alike. Modification of epoxy resins with organophosphorus compounds, as reactive flame retardants or additives, is the key to achieving non-flammable advanced epoxy materials. Herein, a detailed characterization of fire behaviour for a series of phosphorus-containing epoxy thermosets is reported. A carefully designed phosphorus flame retardant additive was simply blended with a bifunctional bisphenol-A based epoxy resin. Further thermal cross-linking in the presence of various aminic hardeners led to eco-friendly flame retardant epoxy resins. The type of hardener, concentration of flame retardant additive, compatibility between the components of the mixture, char formation and morphology, thermal stability, flame retardant mechanisms were investigated. It was found that even a very low content of phosphorus introduced into the epoxy matrix increased the limiting oxygen index value to about 30%. In addition, the peak of the heat release rate value decreased up to 45% as compared to the one of the neat epoxy system. The main flame retardant mechanism was the condensed-phase one as revealed by SEM and XPS measurements.

Keywords: condensed-phase mechanism, eco-friendly phosphorus flame retardant, epoxy resin, thermal stability

Procedia PDF Downloads 312

Authors: P. Acosta-Santamaría, A. Ibatá-Soto, A. López-Vásquez

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Organic compounds in wastewaters coming from textile and pharmaceutical industry generated multiple harmful effects on the environment and the human health. One of them is the methyl orange (MeO), an azoic dye considered to be a recalcitrant compound. The heterogeneous photocatalysis emerges as an alternative for treating this type of hazardous compounds, through the generation of OH radicals using radiation and a semiconductor oxide. According to the author’s knowledge, catalysts such as TiO₂ doped with metals show high efficiency in degrading MeO; however, this presents economic limitations on industrial scale. Black sand can be considered as a naturally doped catalyst because in its structure is common to find compounds such as titanium, iron and aluminum oxides, also elements such as zircon, cadmium, manganese, etc. This study reports the photocatalytic activity of the mineral black sand used as semiconductor in the discoloration of MeO by oxidation and reduction photocatalytic techniques. For this, magnetic composites from the mineral were prepared (RM, M1, M2 and NM) and their activity were tested through MeO discoloration while TiO₂ was used as reference. For the fractions, chemical, morphological and structural characterizations were performed using Scanning Electron Microscopy with Energy Dispersive X-Ray (SEM-EDX), X-Ray Diffraction (XRD) and X-Ray Fluorescence (XRF) analysis. M2 fraction showed higher MeO discoloration (93%) in oxidation conditions at pH 2 and it could be due to the presence of ferric oxides. However, the best result to reduction process was using M1 fraction (20%) at pH 2, which contains a higher titanium percentage. In the first process, hydrogen peroxide (H₂O₂) was used as electron donor agent. According to the results, black sand mineral can be used as natural semiconductor in photocatalytic process. It could be considered as a photocatalyst precursor in such processes, due to its low cost and easy access.

Keywords: black sand mineral, methyl orange, oxidation, photocatalysis, reduction

Procedia PDF Downloads 383

Authors: Marcello De Falco, Gianluca Natrella, Mauro Capocelli

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CO₂ capture and utilization (CCU) is a promising approach to reduce GHG(greenhouse gas) emissions. Many technologies in this field are recently attracting attention. However, since CO₂ is a very stable compound, its utilization as a reagent is energetic intensive. As a consequence, it is unclear whether CCU processes allow for a net reduction of environmental impacts from a life cycle perspective and whether these solutions are sustainable. Among the tools to apply for the quantification of the real environmental benefits of CCU technologies, exergy analysis is the most rigorous from a scientific point of view. The exergy of a system is the maximum obtainable work during a process that brings the system into equilibrium with its reference environment through a series of reversible processes in which the system can only interact with such an environment. In other words, exergy is an “opportunity for doing work” and, in real processes, it is destroyed by entropy generation. The exergy-based analysis is useful to evaluate the thermodynamic inefficiencies of processes, to understand and locate the main consumption of fuels or primary energy, to provide an instrument for comparison among different process configurations and to detect solutions to reduce the energy penalties of a process. In this work, the exergy analysis of a process for the production of Dimethyl Ether (DME) from green hydrogen generated through an electrolysis unit and pure CO₂ captured from flue gas is performed. The model simulates the behavior of all units composing the plant (electrolyzer, carbon capture section, DME synthesis reactor, purification step), with the scope to quantify the performance indices based on the II Law of Thermodynamics and to identify the entropy generation points. Then, a plant optimization strategy is proposed to maximize the exergy efficiency.

Keywords: green DME production, exergy analysis, energy penalties, exergy efficiency

Procedia PDF Downloads 257

Authors: Edgar Willy Rimarachin Valderrama, Eduardo Rojas Parra

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Thermal energy from solar radiation is widely present in power plants, food drying, chemical reactors, heating and cooling systems, water treatment processes, hydrogen production, and others. In the case of power plants, one of the technologies available to transform solar energy into thermal energy is by solar rotary kilns where a bed of granular matter is heated through concentrated radiation obtained from an arrangement of heliostats. Numerical modeling is a useful approach to study the behavior of granular beds in solar rotary kilns. This technique, once validated with small-scale experiments, can be used to simulate large-scale processes for industrial applications. This study gives a comprehensive classification of numerical models used to simulate the movement and heat transfer for beds of granular media within solar rotary furnaces. In general, there exist three categories of models: 1) continuum, 2) discrete, and 3) multiphysics modeling. The continuum modeling considers zero-dimensional, one-dimensional and fluid-like models. On the other hand, the discrete element models compute the movement of each particle of the bed individually. In this kind of modeling, the heat transfer acts during contacts, which can occur by solid-solid and solid-gas-solid conduction. Finally, the multiphysics approach considers discrete elements to simulate grains and a continuous modeling to simulate the fluid around particles. This classification allows to compare the advantages and disadvantages for each kind of model in terms of accuracy, computational cost and implementation.

Keywords: granular beds, numerical models, rotary kilns, solar thermal applications

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Authors: Parul Johri, Mala Trivedi

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Major Intrinsic proteins (MIPs), actively involved in the passive transport of small polar molecules across the membranes of almost all living organisms. MIPs that specifically transport water molecules are named aquaporins (AQPs). The permeability of membranes is actively controlled by the regulation of the amount of different MIPs present but also in some cases by phosphorylation and dephosphorylation of the channel. Based on sequence similarity, MIPs have been classified into many categories. All of the proteins are made up of the 20 amino acids, the only difference is there in their orientations. Again all the 20 amino acids are made up of the basic five elements namely: carbon, hydrogen, oxygen, sulphur and nitrogen. These elements are responsible for giving the amino acids the properties of hydrophilicity/hydrophobicity which play an important role in protein interactions. The hydrophobic amino acids characteristically have greater number of carbon atoms as carbon is the main element which contributes to hydrophobic interactions in proteins. It is observed that the carbon level of proteins in different species is different. In the present work, we have taken a sample set of 150 aquaporins proteins from Uniprot database and a dynamic programming code was written to calculate the carbon percentage for each sequence. This carbon percentage was further used to barcode the aqauporins of animals and plants. The protein taken from Oryza sativa, Zea mays and Arabidopsis thaliana preferred to have carbon percentage of 31.8 to 35, whereas on the other hand sequences taken from Mus musculus, Saccharomyces cerevisiae, Homo sapiens, Bos Taurus, and Rattus norvegicus preferred to have carbon percentage of 31 to 33.7. This clearly demarks the carbon range in the aquaporin proteins from plant and animal origin. Hence the atom level analysis of protein sequences can provide us with better results as compared to the residue level comparison.

Keywords: aquaporins, carbon, dynamic prgramming, MIPs

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Authors: Idan Chiyanzu, Maruping Mangena

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Crude glycerol, a major by-product from the transesterification of triacylglycerides with alcohol to biodiesel, is known to have a broad range of applications. For example, its bioconversion can afford a wide range of chemicals including alcohols, organic acids, hydrogen, solvents and intermediate compounds. In bacteria, the 2-oxoglutarate dioxygenase (2-OGD) enzymes are widely found among the Pseudomonas syringae species and have been recognized with an emerging importance in ethylene formation. However, the use of optimized enzyme function in recombinant systems for crude glycerol conversion to ethylene is still not been reported. The present study investigated the production of ethylene from crude glycerol using engineered E. coli MG1655 and JM109 strains. Ethylene production with an optimized expression system for 2-OGD in E. coli using a codon optimized construct of the ethylene-forming gene was studied. The codon-optimization resulted in a 20-fold increase of protein production and thus an enhanced production of the ethylene gas. For a reliable bioreactor performance, the effect of temperature, fermentation time, pH, substrate concentration, the concentration of methanol, concentration of potassium hydroxide and media supplements on ethylene yield was investigated. The results demonstrate that the recombinant enzyme can be used for future studies to exploit the conversion of low-priced crude glycerol into advanced value products like light olefins, and tools including recombineering techniques for DNA, molecular biology, and bioengineering can be used to allowing unlimited the production of ethylene directly from the fermentation of crude glycerol. It can be concluded that recombinant E.coli production systems represent significantly secure, renewable and environmentally safe alternative to thermochemical approach to ethylene production.

Keywords: crude glycerol, bioethylene, recombinant E. coli, optimization

Procedia PDF Downloads 279

Authors: Abdullah Ay, Şehnaz Şener

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It is of great importance to reveal their current status and conduct research in this direction for the sustainable use and protection of lakes, which are among the most important water resources for meeting water needs and ensuring ecological balance. In this context, the purpose of this study is to determine the hydrogeochemical properties, as well as water quality and usability characteristics of Işıklı Lake within the Lakes Region of Turkey. Işıklı Lake is a tectonic lake located in the Aegean Region of Turkey. The lake has a surface area of approximately 36 km². Temperature (T), electrical conductivity (EC) and hydrogen ion concentration (pH), dissolved oxygen (%, mg/l), Oxidation Reduction Potential (ORP; mV), and amount of dissolved solids in water (TDS; mg/l) of water samples taken from the lake values were determined by in situ analysis. Major ion and heavy metal analyses were carried out under laboratory conditions. Additionally, the relationship between major ion concentrations and TDS values of Işıklı Lake water samples was determined by correlation analysis. According to the results obtained, it is seen that especially Mg, Ca and HCO₃ ions are dominant in the lake water, and it has been determined that the lake water is in the Ca-Mg-HCO₃ water facies. According to statistical analysis, a strong and positive relationship was found between the TDS value and bicarbonate and calcium (R² = 0.61 and 0.7, respectively). However, no significant relationship was detected between the TDS value and other chemical elements. Although the waters are generally in water quality class I, they are in class IV in terms of sulfur and aluminum. It is included in the water quality class. This situation is due to the rock-water interaction in the region. When the analysis results of the lake water were compared with the drinking water limit values specified by TSE-266 (2005) and WHO (2017), it was determined that it was not suitable for drinking water use in terms of Pb, Se, As, and Cr. When the waters were evaluated in terms of pollution, it was determined that 50% of the samples carried pollution loads in terms of Al, As, Fe, NO3, and Cu.

Keywords: Işıklı Lake, water chemistry, water quality, pollution, arsenic, Denizli

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Authors: Tahreem Yousaf, Michael P. Bradley, Jerzy A. Szpunar

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Currently, nuclear fusion is considered one of the most favorable options for future energy generation, due both to its abundant fuel and lack of emissions. For fusion power reactors, a major problem will be a suitable material choice for the Plasma Facing Components (PFCs) which will constitute the reactor first wall. Tungsten (W) has advantages as a PFC material because of its high melting point, low vapour pressure, high thermal conductivity and low retention of hydrogen isotopes. However, several adverse effects such as embrittlement, melting and morphological evolution have been observed in W when it is bombarded by low-energy and high-fluence helium (He) and deuterium (D) ions, as a simulation conditions adjacent to a fusion plasma. Recently, tantalum (Ta) also investigate as PFC and show better reluctance to nanostructure fuzz as compared to W under simulated fusion plasma conditions. But retention of D ions found high in Ta than W. Preparatory to plasma-based ion implantation studies, the effect of D and He ion impact on W and Ta is predicted by using the stopping and range of ions in the matter (SRIM) code. SRIM provided some theoretical results regarding projected range, ion concentration (at. %) and displacement damage (dpa) in W and Ta. The projected range for W under Irradiation of He and D ions with an energy of 3-keV and 1×fluence is determined 75Å and 135 Å and for Ta 85Å and 155Å, respectively. For both W and Ta samples, the maximum implanted peak for helium is predicted ~ 5.3 at. % at 12 nm and for De ions concentration peak is located near 3.1 at. % at 25 nm. For the same parameters, the displacement damage for He ions is observed in W ~ 0.65 dpa and Ta ~ 0.35 dpa at 5 nm. For D ions the displacement damage for W ~ 0.20 dpa at 8 nm and Ta ~ 0.175 dpa at 7 nm. The mean implantation depth is same for W and Ta, i.e. for He ions ~ 40 nm and D ions ~ 70 nm. From these results, we conclude that retention of D is high than He ions, but damage is low for Ta as compared to W. Further investigation still in progress regarding W and T.

Keywords: helium and deuterium ion impact, plasma facing components, SRIM simulation, tungsten, tantalum

Procedia PDF Downloads 131

Authors: Alok Shiomurti Tripathi, Ajay Kumar Timiri, Papiya Mitra Mazumder, Anil Chandewar

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The present study evaluates the possible drug interaction between glimepiride (GLIM) and sildenafil citrate (SIL) in streptozotocin (STZ) induced in diabetic nephropathic (DN) animals and also postulates the possible mechanism of interaction by molecular modeling studies. Diabetic nephropathy was induced by single dose of STZ (60 mg/kg, ip) and confirms it by assessing the blood and urine biochemical parameters on 28th day of its induction. Selected DN animals were used for the drug interaction between GLIM (0.5mg/kg, p.o.) and SIL (2.5 mg/kg, p.o.) after 29th and 70th day of protocol. Drug interaction were assessed by evaluating the plasma drug concentration using HPLC-UV and also determine the change in the biochemical parameter in blood and urine. Mechanism of the interaction was postulated by molecular modeling study using Maestro module of Schrodinger software. DN was confirmed as there was significant alteration in the blood and urine biochemical parameter in STZ treated groups. The concentration of SIL increased significantly (p<0.001) in rat plasma when co administered with GLIM after 70th day of protocol. Molecular modelling study revealed few important interactions with rat serum albumin and CYP2C9.GLIM has strong hydrophobic interaction with binding site residues of rat serum albumin compared to SIL. Whereas, for CYP2C9, GLIM has strong hydrogen bond with polar contacts and hydrophobic interactions than SIL. Present study concludes that bioavailability of SIL increases when co-administered chronically with GLIM in the management of DN animals and mechanism has been supported by molecular modeling studies.

Keywords: diabetic nephropathy, glimepiride, sildenafil citrate, pharmacokinetics, homology modeling, schrodinger

Procedia PDF Downloads 378

Authors: Shrikant Ghadage

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Study of shock waves generated in the Scramjet engine is typically restricted to pressure, temperature, density, entropy and Mach number variation across the shock wave. The present work discusses the impact of inlet shock wave angles on the specific impulse of the Scramjet engine. A mathematical analysis has done for the isentropic hypersonic flow of air flowing through a Scramjet with hydrogen fuel at an altitude of 30 km. Analysis has been done in order to get optimum shock wave angle to achieve maximum impulse. Since external drag has excluded from the analysis, the losses due to friction are not considered for the present analysis. When Mach number of the airflow at the entry of the nozzle reaches unity, then that flow is choked. This condition puts limitations on increasing the inlet shock wave angle. As inlet shock wave angle increases, speed of the flow entering into the nozzle decreases, which results in an increase in the specific impulse of the engine. When the speed of the flow at the entry of the nozzle reduces below sonic speed, then there is no further increase in the specific impulse of the engine. Here the Conclusion is the thrust and specific impulse of a scramjet engine, which increases gradually with an increase in inlet shock wave angle up to the condition when airflow speed reaches sonic velocity at the exit of the combustor. In addition to that, variation in drag force at the inlet of the scramjet and variation in hypersonic flow conditions at every stage of the scramjet also studied in order to understand variation on flow characteristics with respect to flow deflection angle. Essentially, it helps in designing inlet profile for the Scramjet engine to achieve optimum specific impulse.

Keywords: hypersonic flow, scramjet, shock waves, specific impulse, mathematical analysis

Procedia PDF Downloads 169

Authors: A. Monika, Manu Sharma, Hong Boo Lee, Richa Dhingra, Neelima Dhingra

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Nuclear factor-κappa B serve as a molecular lynchpin that links persistent infections and chronic inflammation to increased cancer risk. Inflammation has been recognized as a hallmark and cause of cancer. Natural products present a privileged source of inspiration for chemical probe and drug design. Herbal remedies were the first medicines used by humans due to the many pharmacologically active secondary metabolites produced by plants. Some of the metabolites like Lantadene (pentacyclic triterpenoids) from the weed Lantana camara has been known to inhibit cell division and showed anti-antitumor potential. The C-3 aromatic esters of lantadenes were synthesized, characterized and evaluated for cytotoxicity and inhibitory potential against Tumor necrosis factor alpha-induced activation of Nuclear factor-κappa B in lung cancer cell line A549. The 3-methoxybenzoyloxy substituted lead analogue inhibited kinase activity of the inhibitor of nuclear factor-kappa B kinase in a single-digit micromolar concentration. At the same time, the lead compound showed promising cytotoxicity against A549 lung cancer cells with IC50 ( half maximal inhibitory concentration) of 0.98l µM. Further, molecular docking of 3-methoxybenzoyloxy substituted analogue against Inhibitor of nuclear factor-kappa B kinase (Protein data bank ID: 3QA8) showed hydrogen bonding interaction involving oxygen atom of 3-methoxybenzoyloxy with the Arginine-31 and Glutamine-110. Encouraging results indicate the Lantadene’s potential to be developed as anticancer agents.

Keywords: anticancer, lantadenes, pentacyclic triterpenoids, weed

Procedia PDF Downloads 156

Authors: Mthokozisi Simelane

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Background: Malaria remains a life-threatening disease in tropical regions despite the advances in the treatment of this disease, it still remains a significant burden as some parasites have become resistant to the currently available drugs. This has created a necessity for the development of alternative, more efficient antimalarial drugs. Warburgia salutaris is a traditional medicinal plant used in malaria treatment by Zulu traditional healers. Materials and methods: The W. salutaris stem-bark was extracted with dichloromethane and the compound was isolated through column chromatography. The compound was identified and characterized by spectroscopic analysis (1H NMR, 13C NMR, IR and MS) and the structure was also confirmed by x-ray crystallography. The anti-plasmodial activity (in vitro) was studied on NF54 Plasmodium falciparum strain (CQS). Cytotoxicity was measured using the MTT assay on HEK239 and HEPG2 cell lines. Docking of Mukaadial acetate was conducted in AutoDock Vina. Structural modifications were conducted in UCSF Chimera and molecular interactions examined in LigPlot. Results: The compound, Mukaadial Acetate showed appreciable inhibition (IC50 0.44±0.10 µg/ml) of the parasite growth and cytotoxicity activity of 0.124±0.109 and 0.199±0.083 (µg/ml) on HEK293 and HEPG2 cells respectively. Molecular docking revealed that Mukaadial Acetate binds to the purine, pyrophosphate and ribose binding sites of the PfHGXPRT with an optimum binding conformation and forms hydrogen bond, steric and hydrophobic interactions with the residues inhabiting the respective binding sites. Conclusion: It is apparent that W. salutaris contains components (including Mukaadial Acetate) that exhibit antimalarial activity. This study scientifically validates the use of this plant in folk medicine.

Keywords: plasmodium falciparum, molecular docking, antimalarial activity, PfHGXPRT, Warburgia salutaris, mukaadial acetate

Procedia PDF Downloads 199

Authors: Sulyman Abdulhakeem Olarewaju, S. O. Malomo, M. T. Yakubu, J. O. Akolade

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The ameliorative effect of Celosia argentea var. cristata leaf extract against cadmium (Cd) induced oxidative stress and toxicity in selected tissues of rats was investigated. Toxicity coupled with oxidative stress was induced in rats by oral administration of Cd (8 mg/kg b. wt). Preliminary quantitative phytochemical and in vitro antioxidant analyses showed that the methanolic extract of C. argentea leaves was constituted by polyphenols (5.72%), saponins (3.20%), tannins (0.65%) and cadenolides (0.006%). IC50 of 9800, 7406, and 45.04 μg/ml were recorded for inhibition of linoleic acid oxidation, 2, 2-diphenyl-1-picrylhydrazyl and hydrogen peroxide radicals respectively. Simultaneous administration of C. argentea leaf extract with Cd significantly attenuated Cd-induced elevation of serum enzyme markers such as aspartate and alanine transaminase, alkaline and acid phosphatase as well as γ-glutaryltransferase in a dose-dependent fashion, while their reduced level in the liver were significantly increased. Higher levels of enzymatic antioxidants; superoxide dismutase and catalase activities were observed in the liver, brain, kidney and testes of the Cd-induced rats treated with C. argentea extract, while lipid peroxidation expressed in malondialdehyde concentrations were lower when compared to values in rats administered Cd only. Other Cd-induced toxicity and stress markers in the serum viz. reduced uric acid and albumin levels as well as elevated total and unconjugated bilirubin were attenuated by the extract and their values compared favorably with those animals co-administered cadmium with ascorbic acid. Data from the study showed that oral administration of extract from the leaf C. argentea may ameliorate Cd-induced oxidative stress and toxicity in rats.

Keywords: toxicity, cadmium, celosia, antioxidants, oxidative stress

Procedia PDF Downloads 346

Authors: Maryam Zarabian, Hector Guzman, Pedro Pereira-Almao, Abraham Fapojuwo

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Dry reforming of methane (DRM) has sparked significant industrial and scientific interest not only as a viable alternative for addressing the environmental concerns of two main contributors of the greenhouse effect, i.e., carbon dioxide (CO₂) and methane (CH₄), but also produces syngas, i.e., a mixture of hydrogen (H₂) and carbon monoxide (CO) utilized by a wide range of downstream processes as a feedstock for other chemical productions. In this study, we develop an AI-enable syngas production model to tackle the problem of achieving an equivalent H₂/CO ratio [1:1] with respect to the most efficient conversion. Firstly, the unsupervised density-based spatial clustering of applications with noise (DBSAN) algorithm removes outlier data points from the original experimental dataset. Then, random forest (RF) and deep neural network (DNN) models employ the error-free dataset to predict the DRM results. DNN models inherently would not be able to obtain accurate predictions without a huge dataset. To cope with this limitation, we employ reusing pre-trained layers’ approaches such as transfer learning and greedy layer-wise pretraining. Compared to the other deep models (i.e., pure deep model and transferred deep model), the greedy layer-wise pre-trained deep model provides the most accurate prediction as well as similar accuracy to the RF model with R² values 1.00, 0.999, 0.999, 0.999, 0.999, and 0.999 for the total outlet flow, H₂/CO ratio, H₂ yield, CO yield, CH₄ conversion, and CO₂ conversion outputs, respectively.

Keywords: artificial intelligence, dry reforming of methane, artificial neural network, deep learning, machine learning, transfer learning, greedy layer-wise pretraining

Procedia PDF Downloads 86

Authors: Kalyani Mer

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Hydrogen peroxide (H₂O₂) is one of the most efficient and commonly used oxidants in in-situ chemical oxidation (ISCO) of organic contaminants. In the present study, we investigated the activation of H₂O₂ by heavy metal (nickel and lead metal ions) loaded biochar for phenol degradation in an aqueous solution (concentration = 100 mg/L). It was found that H₂O₂ can be effectively activated by biochar, which produces hydroxyl (•OH) radicals owing to an increase in the formation of persistent free radicals (PFRs) on biochar surface. Ultrasound treated (30s duration) biochar, chemically activated by 30% phosphoric acid and functionalized by diethanolamine (DEA) was used for the adsorption of heavy metal ions from aqueous solutions. It was found that modified biochar could remove almost 60% of nickel in eight hours; however, for lead, the removal efficiency reached up to 95% for the same time duration. The heavy metal loaded biochar was further used for the degradation of phenol in the absence and presence of H₂O₂ (20 mM), within 4 hours of reaction time. The removal efficiency values for phenol in the presence of H₂O₂ were 80.3% and 61.9%, respectively, by modified biochar loaded with nickel and lead metal ions. These results suggested that the biochar loaded with nickel exhibits a better removal capacity towards phenol than the lead loaded biochar when used in H₂O₂ based oxidation systems. Meanwhile, control experiments were set in the absence of any activating biochar, and the removal efficiency was found to be 19.1% when only H₂O₂ was added in the reaction solution. Overall, the proposed approach serves a dual purpose of using biochar for heavy metal ion removal and treatment of organic contaminants by further using the metal loaded biochar for H₂O₂ activation in ISCO processes.

Keywords: biochar, ultrasound, heavy metals, in-situ chemical oxidation, chemical activation

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Authors: Alexey Yu. Postnikov, Nikolay T. Kazakovskiy, Valery V. Mokrushin, Irina A. Tsareva, Andrey A. Potekhin, Valentina N. Golubeva, Yuliya V. Potekhina, Maxim V. Tsarev

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The development of tritium and deuterium targets for neutron tubes and generators is a part of the activities in All-Russia Research Institute of Experimental Physics (RFNC-VNIIEF). These items contain a metal substrate (for example, copper) with a titanium film with a few microns thickness deposited on it. Then these metal films are saturated with tritium, deuterium or their mixtures. The significant problem in neutron tubes and neutron generators is the characterization of substrate surface before a deposition of titanium film on it, and analysis of the deposited titanium film’s surface before hydrogenation and after a saturation of the film with hydrogen isotopes. The performance effectiveness of neutron tube and generator also depends on upon the quality parameters of the surface of the initial substrate, deposited metal film and hydrogenated target. The objective of our work is to study the target prototype samples, that have differ by various approaches to the preliminary chemical processing of a copper substrate, and to analyze the integrity of titanium film after its saturation with deuterium. The research results of copper substrate and the surface of deposited titanium film with the use of electron microscopy, X-ray spectral microanalysis and laser-spark methods of analyses are presented. The causes of surface defects appearance have been identified. The distribution of deuterium and some impurities (oxygen and nitrogen) along the surface and across the height of the hydrogenated film in the target has been established. This allows us to evaluate the composition homogeneity of the samples and consequently to estimate the quality of hydrogenated samples. As the result of this work the propositions on the advancement of production technology and characterization of target’s surface have been presented.

Keywords: tritium and deuterium targets, titanium film, laser-spark methods, electron microscopy

Procedia PDF Downloads 442

Authors: Nihel Dib, Redouane Bachir, Ghezlane Berrahou, Chaima Zoulikha Tabet Zatla, Sumeya Bedrane, Ginessa Blanco Montilla, Jose Juan Calvino Gamez

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In recent decades, the world’s population has rapidly increased annually, resulting in the consumption of huge amounts of conventional non-renewable petroleum-based resources at an alarming rate. The scarcity of such resources will shut down the corresponding industries and consequently have negative effects on the well-being of humanity. Accordingly, to combat the forthcoming crises and to serve the ever-growing demands, seeking potentially sustainable resources such as geothermal, wind, solar, and biomass has become an active field of study. Currently, lignocellulosic biomass, one of the world’s most plentiful resources, is acknowledged as a cost-effective material that has drawn great interest from many researchers since it has substantial energy potential as well as containing useful C5 and C6 sugars. These C5 and C6 sugars are the key reactants for the production of the valuable 16-platform chemicals such as 5-hydroxymethyl furfural, furfural, levulinic acid, succinic acid, and fumaric acid, all of which are crucial intermediates for synthesizing high-value bio-based chemicals and polymers. Succinic acid (SA) has been predicted to make a significant contribution to the global bio-based economy soon since it serves as a C4 building block that is used in a wide spectrum of industries, including biopolymers, solvents, and pharmaceuticals. In the present work, we modify the HDL MgAl with Zr to try to create acid sites on the supports and deposit gold by deposition precipitation with urea with a low gold content (0.25%). The catalyst was used to produce succinic acid by selective oxidation of furfuraldehyde with hydrogen peroxide under mild reaction conditions.

Keywords: hydrotalcite, catalysis, gold, biomass, furfural, oxidation

Procedia PDF Downloads 69

Authors: Chen Jun-Hong, He Pu, Tao Wen-Quan

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Proton exchange membrane fuel cell (PEMFC) is the most promising future energy source owing to its low operating temperature, high energy efficiency, high power density, and environmental friendliness. In this paper, a comprehensive PEMFC system control-oriented model is developed in the Matlab/Simulink environment, which includes the hydrogen supply subsystem, air supply subsystem, and thermal management subsystem. Besides, Improved Artificial Bee Colony (IABC) is used in the parameter identification of PEMFC semi-empirical equations, making the maximum relative error between simulation data and the experimental data less than 0.4%. Operation temperature is essential for PEMFC, both high and low temperatures are disadvantageous. In the thermal management subsystem, water pump and fan are both controlled with the PID controller to maintain the appreciate operation temperature of PEMFC for the requirements of safe and efficient operation. To improve the control effect further, fuzzy control is introduced to optimize the PID controller of the pump, and the Radial Basis Function (RBF) neural network is introduced to optimize the PID controller of the fan. The results demonstrate that Fuzzy-PID and RBF-PID can achieve a better control effect with 22.66% decrease in Integral Absolute Error Criterion (IAE) of T_st (Temperature of PEMFC) and 77.56% decrease in IAE of T_in (Temperature of inlet cooling water) compared with traditional PID. In the end, a novel thermal management structure is proposed, which uses the cooling air passing through the main radiator to continue cooling the secondary radiator. In this thermal management structure, the parasitic power dissipation can be reduced by 69.94%, and the control effect can be improved with a 52.88% decrease in IAE of T_in under the same controller.

Keywords: PEMFC system, parameter identification, temperature control, Fuzzy-PID, RBF-PID, parasitic power

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Authors: Sang Koo Jeon, Seung Hoon Nahm, Oh Heon Kwon

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The unit cell of solid oxide fuel cell (SOFC) must be stacked as several layers type to obtain the high power. The most of researcher have concerned about the performance of stacked SOFC rather than the structural stability of stacked SOFC and especially interested how to design for reducing the electrical loss and improving the high efficiency. Consequently, the stacked SOFC able to produce the electrical high power and related parts like as manifold, gas seal, bipolar plate were developed to optimize the stack design. However, the unit cell of SOFC was just layered on the interconnector without the adhesion and the hydrogen and oxygen were injected to the interfacial layer in the high temperature. On the operating condition, the interfacial layer can be the one of the weak point in the stacked SOFC. Therefore the evaluation of the structural safety for the failure is essentially needed. In this study, interfacial adhesion between SOFC and metal adhesive was estimated in the high temperature environment. The metal adhesive was used to strongly connect the unit cell of SOFC with interconnector and provide the electrical conductivity between them. The four point bending test was performed to measure the interfacial adhesion. The unit cell of SOFC and SiO2 wafer were diced and then attached by metal adhesive. The SiO2 wafer had the center notch to initiate a crack from the tip of the notch. The modified stereomicroscope combined with the CCD camera and system for measuring the length was used to observe the fracture behavior. Additionally, the interfacial adhesion was evaluated in the high temperature condition because the metal adhesive was affected by high temperature. Also the specimen was exposed in the furnace during several hours and then the interfacial adhesion was evaluated. Finally, the interfacial adhesion energy was quantitatively determined and compared in the each condition.

Keywords: solid oxide fuel cell (SOFC), metal adhesive, adhesion, high temperature

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Authors: Monika Sogani, Zainab Syed, Adrian C. Fisher

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Pollution of estrogenic compounds has caught the attention of researchers as the slight increase of estrogens in the water bodies has a significant impact on the aquatic system. They belong to a class of endocrine disrupting compounds (EDCs) and are able to mimic hormones or interfere with the action of endogenous hormones. The microbial electrochemical remediation system (MERS) is employed here for exploiting an electrophototrophic bacterium for evaluating the capacity of biodegradation of ethinylestradiol hormone (EE2) under anaerobic conditions with power generation. MERS using electro-phototrophic bacterium offers a tailored solution of wastewater treatment in a developing country like India which has a huge solar potential. It is a clean energy generating technology as they require only sunlight, water, nutrients, and carbon dioxide to operate. Its main feature that makes it superior over other technologies is that the main fuel for this MERS is sunlight which is indefinitely present. When grown in light with organic compounds, these photosynthetic bacteria generate ATP by cyclic photophosphorylation and use carbon compounds to make cell biomass (photoheterotrophic growth). These cells showed EE2 degradation and were able to generate hydrogen as part of the process of nitrogen fixation. The two designs of MERS were studied, and a maximum of 88.45% decrease in EE2 was seen in a total period of 14 days in the better design. This research provides a better insight into microbial electricity generation and self-sustaining wastewater treatment facilities. Such new models of waste treatment aiming waste to energy generation needs to be followed and implemented for building a resource efficient and sustainable economy.

Keywords: endocrine disrupting compounds, ethinylestradiol, microbial electrochemical remediation systems, wastewater treatment

Procedia PDF Downloads 118

Authors: Abderrazak Bannari

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Acid Mine Drainage (AMD) from mine wastes and contaminations of soils and water with metals are considered as a major environmental problem in mining areas. It is produced by interactions of water, air, and sulphidic mine wastes. This environment problem results from a series of chemical and biochemical oxidation reactions of sulfide minerals e.g. pyrite and pyrrhotite. These reactions lead to acidity as well as the dissolution of toxic and heavy metals (Fe, Mn, Cu, etc.) from tailings waste rock piles, and open pits. Soil and aquatic ecosystems could be contaminated and, consequently, human health and wildlife will be affected. Furthermore, secondary minerals, typically formed during weathering of mine waste storage areas when the concentration of soluble constituents exceeds the corresponding solubility product, are also important. The most common secondary mineral compositions are hydrous iron oxide (goethite, etc.) and hydrated iron sulfate (jarosite, etc.). The objectives of this study focus on the detection and mapping of MIOP in the soil using Hyperion EO-1 (Earth Observing - 1) hyperspectral data and constrained linear spectral mixture analysis (CLSMA) algorithm. The abandoned Kettara mine, located approximately 35 km northwest of Marrakech city (Morocco) was chosen as study area. During 44 years (from 1938 to 1981) this mine was exploited for iron oxide and iron sulphide minerals. Previous studies have shown that Kettara surrounding soils are contaminated by heavy metals (Fe, Cu, etc.) as well as by secondary minerals. To achieve our objectives, several soil samples representing different MIOP classes have been resampled and located using accurate GPS ( ≤ ± 30 cm). Then, endmembers spectra were acquired over each sample using an Analytical Spectral Device (ASD) covering the spectral domain from 350 to 2500 nm. Considering each soil sample separately, the average of forty spectra was resampled and convolved using Gaussian response profiles to match the bandwidths and the band centers of the Hyperion sensor. Moreover, the MIOP content in each sample was estimated by geochemical analyses in the laboratory, and a ground truth map was generated using simple Kriging in GIS environment for validation purposes. The acquired and used Hyperion data were corrected for a spatial shift between the VNIR and SWIR detectors, striping, dead column, noise, and gain and offset errors. Then, atmospherically corrected using the MODTRAN 4.2 radiative transfer code, and transformed to surface reflectance, corrected for sensor smile (1-3 nm shift in VNIR and SWIR), and post-processed to remove residual errors. Finally, geometric distortions and relief displacement effects were corrected using a digital elevation model. The MIOP fraction map was extracted using CLSMA considering the entire spectral range (427-2355 nm), and validated by reference to the ground truth map generated by Kriging. The obtained results show the promising potential of the proposed methodology for the detection and mapping of mine iron oxide pollution in the soil.

Keywords: hyperion eo-1, hyperspectral, mine iron oxide pollution, environmental impact, unmixing

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Authors: Namdeo Jadhav, Nitin Salunkhe

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Currently, sericin is being treated as waste of sericulture industry, especially at reeling process. Looking at prospective physicochemical properties, an attempt has been made to explore pharmaceutical applications of sericin waste in fabrication of medicated solid dispersions. Solid dispersions (SDs) of poorly soluble drugs (Lornoxicam, Meloxicam & Felodipine) were prepared by spray drying, solvent evaporation, ball milling and physical kneading in mass ratio of drug: sericin (1:0.5, 1:1, 1:1.5, 1:2, 1:2.5 and 1:3 w/w) and were investigated by solubility, ATR-FTIR, XRD and DSC, micromeritics and tablettability, surface morphology and in-vitro dissolution. It has been observed that sericin improves solubility of drugs by 8 to 10 times compared to pure drugs. The presence of hydrogen bonding between drugs and sericin was confirmed from the ATR-FTIR spectra. Amongst these methods, spray dried (1:2 w/w) SDs showed fully amorphous state representing molecularly distributed drug as confirmed from XRD and DSC study. Spray dried meloxicam SDs showed better compressibility and compactibility. The microphotograph of spray dried batches of lornoxicam (SDLX) and meloxicam SDs (SDMX) showed bowl shaped, and bowl plus spherical particles respectively, while spray dried felodipine SDs (SDFL) showed spherical shape. The SDLX, SDMX and SDFL (1:2 w/w) displayed better dissolution performance than other methods. Conclusively, hydrophilic matrix of sericin can be used to deliver poor water soluble drugs and its aerodynamic shape may show a great potential for various drug deliveries. If established as pharmaceutical excipient, sericin holds a potential to revolutionise economics of pharmaceutical industry, and sericulture farming, especially of Asian countries.

Keywords: biosericin, poorly soluble drugs, solid dispersion, solubility and dissolution improvement

Procedia PDF Downloads 256

Authors: Shyh-Ming Chern, Te-Hsiu Tang

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Hemicellulose is one of the major constituents of all plant cell walls, making up 15-25% of dry wood. It is a biopolymer from many different sugar monomers, including pentoses, like xylose, and hexoses, like mannose. In an effort to gasify real biomass in subcritical and supercritical water in a single process, it is necessary to understand the gasification of hemicellulose, in addition to cellulose and lignin, in subcritical and supercritical water. In the present study, xylose is chosen as the model compound for hemicellulose, since it has the largest amount in most hardwoods. Xylose is gasified in subcritical and supercritical water for the production of higher-valued gaseous products. Experiments were conducted with a 16-ml autoclave batch-type reactor. Hydrogen peroxide is adopted as the oxidant in an attempt to promote the gasification yield. The major operating parameters for the gasification include reaction temperature (400 - 600°C), reaction pressure (5 - 25 MPa), the concentration of xylose (0.05 and 0.30 M), and level of oxidant added (0 and 0.25 chemical oxygen demand). 102 experimental runs were completed out of 46 different set of experimental conditions. Product gases were analyzed with a GC-TCD and determined to be mainly composed of H₂ (10 – 74 mol. %), CO (1 – 56 mol. %), CH₄ (1 – 27 mol. %), CO₂ (10 – 50 mol. %), and C₂H₆ (0 – 8 mol. %). It has been found that the gas yield (amount of gas produced per gram of xylose gasified), higher heating value (HHV) of the dry product gas, and energy yield (energy stored in the product gas divided by the energy stored in xylose) all increase significantly with rising temperature and moderately with reducing pressure. The overall best operating condition occurred at 873 K and 10 MPa, with a gas yield of 54 mmol/g of xylose, a gas HHV of 440 kJ/mol, and an energy yield of 1.3. A seemingly unreasonably energy yield of greater than unity resulted from the external heating employed in the experiments to drive the gasification process. It is concluded that xylose can be completely gasified in subcritical and supercritical water under proper operating conditions. The addition of oxidant does not promote the gasification of xylose.

Keywords: gasification, subcritical water, supercritical water, xylose

Procedia PDF Downloads 239

Authors: Amir Zeb, Shailima Rampogu, Minky Son, Ayoung Baek, Sang H. Yoon, Keun W. Lee

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Neurotoxic insults activate calpain, which in turn produces truncated p25 from p35. p25 forms hyperactivated Cdk5/p25 complex, and thereby induces severe neuropathological aberrations including hyperphosphorylated tau, neuroinflammation, apoptosis, and neuronal death. Inhibition of Cdk5/p25 complex alleviates aberrant phosphorylation of tau to mitigate AD pathology. PHA-793887 and Roscovitine have been investigated as selective inhibitors of Cdk5/p25 with IC50 values 5nM and 160nM, respectively, but their mechanistic studies remain unknown. Herein, computational simulations have explored the binding mode and interaction mechanism of PHA-793887 and Roscovitine with Cdk5/p25. Docking results suggested that PHA-793887 and Rsocovitine have occupied the ATP-binding site of Cdk5 and obtained highest docking (GOLD) score of 66.54 and 84.03, respectively. Furthermore, molecular dynamics (MD) simulation demonstrated that PHA-793887 and Roscovitine established stable RMSD of 1.09 Å and 1.48 Å with Cdk5/p25, respectively. Profiling of polar interactions suggested that each inhibitor formed hydrogen bonds (H-bond) with catalytic residues of Cdk5 and could remain stable throughout the molecular dynamics simulation. Additionally, binding free energy calculation by molecular mechanics/Poisson–Boltzmann surface area (MM/PBSA) suggested that PHA-793887 and Roscovitine had lowest binding free energies of -150.05 kJ/mol and -113.14 kJ/mol, respectively with Cdk5/p25. Free energy decomposition demonstrated that polar energy by H-bond between the Glu81 of Cdk5 and PHA-793887 is the essential factor to make PHA-793887 highly selective towards Cdk5/p25. Overall, this study provided substantial evidences to explore mechanistic interactions of the selective inhibitors of Cdk5/p25 and could be used as fundamental considerations in the development of structure-based selective inhibitors of Cdk5/p25.

Keywords: Cdk5/p25 inhibition, molecular modeling of Cdk5/p25, PHA-793887 and roscovitine, selective inhibition of Cdk5/p25

Procedia PDF Downloads 139