Search results for: curing compounds

Authors: Irene Lami, Silvia Micheli, Jan Radimský, Joost van de Weijer

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The present study examines gender agreement in Italian compounds with "capo-". Compounds containing "capo-" as the first element is highly productive in Italian and are attested from the earliest stages of the language, with "capo" indicating a prominent role in a group. This type of compound has become progressively more productive over time, establishing itself in the language to indicate human referents with a leadership role over someone or something belonging to both subordinate and coordinate compound categories. In light of the debates on the use of inclusive language, especially with regard to female professional titles in Italian, the gender agreement of the word "capo" is investigated, which in addition to social resistance, also encounters etymological resistance. Regarding the gender agreement of the word "capo-" as the first element of compounds, in addition to social and etymological resistances, morphological constraints must also be considered. In our experiment, 190 native informants were asked to match the gender of the given the word in a sentence, thinking of female referents. The results confirm a scalar hypothesis of gender agreement (i.e., titles traditionally attributed to women > titles traditionally attributed to men > the word "capo" in isolation > the word "capo-" as an element of subordinate compound > the word “capo-“ as an element of a coordinate compound). A significant interplay with number marking is also shown, as words are inflected in gender when the trait +plural is present. Moreover, the results show that, contrary to what is prescriptively established, speakers do inflect the word "capo" according to gender, in limited instances, even when this is found as a compound element, even though to a lesser extent than words that only have social hinders and not etymological or morphological ones. The results appear to show that, although a morphological obstacle is visible, sociolinguistic claims seem to be able to divert these obstacles. This study appears particularly suitable for replication tests over the next few decades, which, if society opens up further to claims of inclusiveness, could further corroborate this trend.

Keywords: compounds, gender inflection, Italian, morphology

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Authors: Sara Torabi, Sadegh Khazalpour, Mahdi Jamshidi

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Nitro aromatic compounds are valuable materials because of their applications in the preparation of chemical intermediates for the synthesis of dyes, plastics, perfumes, energetic materials, and pharmaceuticals. Chemical and electrochemical procedures are reported for nitration of aromatic compounds. Flavonoid derivatives are present in many vegetables and fruits and are constituent of many common pharmaceuticals and dietary supplements. Electrochemistry provides very versatile means for the electrosynthesis, mechanistic and kinetic studies. To the best of our knowledge, and despite the importance of these compounds in numerous scientific fields, there are no reports on the electrochemical nitration of Quercetin derivatives. Herein, we describe a green electrochemical synthesis of a nitro compound. In this work, electrochemical oxidation of Quercetin has been studied in the presence of nitrite ion as a nucleophile in acetate buffer solution (c = 0.2 M, pH = 6.0), by means of cyclic voltammetry and controlled-potential coulometry. The results indicate the participation of produced o-benzoquinones in Michael reaction with nitrite ion (in the divided cell) to form the corresponding nitro diol (EC mechanism). The purity of product and characterization was done using ¹H NMR, ¹³C NMR, FTIR spectroscopic techniques. The presented strategies use a water/ethanol mixture as solvent. Ethanol as cosolvent was also used in the previous studies because of its low cost, safety, easy availability, recyclability, bioproductability, and biodegradability. These strategies represent a one-pot and facile process for the synthesis of nitro compound in high yield and purity under green conditions.

Keywords: electrochemical synthesis, green chemistry, cyclic voltammetry, molecular docking

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Authors: Ana Elisa Ribeiro Costa, Sónia Daniela Ferreira Miranda, João Pedro De Carvalho Pereira, João Carlos Simões Bernardo

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Elastomeric thermoplastics (TPEs) have been widely used in the footwear industry over the years. Recently this industry has been requesting materials that can combine lightweight and high abrasion resistance. Although there are blowing agents on the market to improve the lightweight, when these are incorporated into molten polymers during the extrusion or injection molding, it is necessary to have some specific processing conditions (e.g. effect of temperature and hydrodynamic stresses) to obtain good properties and acceptable surface appearance on the final products. Therefore, it is a great advantage for the compounder industry to acquire compounds that already include the blowing agents. In this way, they can be handled and processed under the same conditions as a conventional raw material. In this work, the expandable TPEs compounds, namely a TPU and a SEBS, with the incorporation of blowing agents, have been developed through a co-rotating modular twin-screw parallel extruder. Different blowing agents such as thermo-expandable microspheres and an azodicarbonamide were selected and different screw configurations and temperature profiles were evaluated since these parameters have a particular influence on the expansion inhibition of the blowing agents. Furthermore, percentages of incorporation were varied in order to investigate their influence on the final product properties. After the extrusion of these compounds, expansion was tested by the injection process. The mechanical and physical properties were characterized by different analytical methods like tensile, flexural and abrasive tests, determination of hardness and density measurement. Also, scanning electron microscopy (SEM) was performed. It was observed that it is possible to incorporate the blowing agents on the TPEs without their expansion on the extrusion process. Only with reprocessing (injection molding) did the expansion of the agents occur. These results are corroborated by SEM micrographs, which show a good distribution of blowing agents in the polymeric matrices. The other experimental results showed a good mechanical performance and its density decrease (30% for SEBS and 35% for TPU). This study suggested that it is possible to develop optimized compounds for footwear applications (e.g., sole shoes), which only will be able to expand during the injection process.

Keywords: blowing agents, expandable thermoplastic elastomeric compounds, low density, footwear applications

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Authors: Laila H. Abdel-Rahman, Mohamed Shaker S. Adam, Ahmed M. Abu-Dief, Hanan El-Sayed Ahmed

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In this investigation, Cu(II), Pd(II) and Ag(I) complexes with the tetra-dentate DSPH Schiff base ligand were synthesized. The DSPH Schiff base and its complexes were characterized by using different physicochemical and spectral analysis. The results revealed that the metal ions coordinated with DSPH ligand through azomethine nitrogen and phenolic oxygen. Cu(II), Pd(II) and Ag(I) complexes are present in a 1:1 molar ratio. Pd(II) and Ag(I) complexes have square planar geometries while, Cu(II) has a distorted octahedral (Oh) geometry. All investigated complexes are nonelectrolytes. The investigated compounds were tested against different strains of bacteria and fungi. Both prepared compounds showed good results of inhibition against the selected pathogenic microorganism. Moreover, the interaction of investigated complexes with CT-DNA was studied via various techniques and the binding modes are mainly intercalative and grooving modes. Operating Environment MOE package was used to do docking studies for the investigated complexes to explore the potential binding mode and energy. Furthermore, the growth inhibitory effect of the investigated compounds was examined on some cancer cells lines.

Keywords: tetradentate, antimicrobial, CT-DNA interaction, docking, anticancer

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Authors: Shegufta Zahan, Muhammad A. Zahin, Muhammad M. Hossain, Raquib Ahsan

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Rice Husk Ash (RHA) is one of the agricultural waste byproducts available widely in the world and contains a large amount of silica. In Bangladesh, stones cannot be used as coarse aggregate in infrastructure works as they are not available and need to be imported from abroad. As a result, bricks are mostly used as coarse aggregates in concrete as they are cheaper and easily produced here. Clay is the raw material for producing brick. Due to rapid urban growth and the industrial revolution, demand for brick is increasing, which led to a decrease in the topsoil. This study aims to produce lightweight block aggregates with sufficient strength utilizing RHA at low cost and use them as an ingredient of concrete. RHA, because of its pozzolanic behavior, can be utilized to produce better quality block aggregates at lower cost, replacing clay content in the bricks. The whole study can be divided into three parts. In the first part, characterization tests on RHA and clay were performed to determine their properties. Six different types of RHA from different mills were characterized by XRD and SEM analysis. Their fineness was determined by conducting a fineness test. The result of XRD confirmed the amorphous state of RHA. The characterization test for clay identifies the sample as “silty clay” with a specific gravity of 2.59 and 14% optimum moisture content. In the second part, blocks were produced with six different types of RHA with different combinations by volume with clay. Then mixtures were manually compacted in molds before subjecting them to oven drying at 120 °C for 7 days. After that, dried blocks were placed in a furnace at 1200 °C to produce ultimate blocks. Loss on ignition test, apparent density test, crushing strength test, efflorescence test, and absorption test were conducted on the blocks to compare their performance with the bricks. For 40% of RHA, the crushing strength result was found 60 MPa, where crushing strength for brick was observed 48.1 MPa. In the third part, the crushed blocks were used as coarse aggregate in concrete cylinders and compared them with brick concrete cylinders. Specimens were cured for 7 days and 28 days. The highest compressive strength of block cylinders for 7 days curing was calculated as 26.1 MPa, whereas, for 28 days curing, it was found 34 MPa. On the other hand, for brick cylinders, the value of compressing strength of 7 days and 28 days curing was observed as 20 MPa and 30 MPa, respectively. These research findings can help with the increasing demand for topsoil of the earth, and also turn a waste product into a valuable one.

Keywords: characterization, furnace, pozzolanic behavior, rice husk ash

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Authors: Cristian Viespe, Dana Miu

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Surface acoustic wave (SAW) sensors with nanoparticles (NPs) of various dimensions and concentrations embedded in different types of polymer sensing films for detecting volatile organic compounds (VOCs) were studied. The sensors were ‘delay line’ type with a center frequency of 69.4 MHz on ST-X quartz substrates. NPs with different diameters of 7 nm or 13 nm were obtained by laser ablation with lasers having 5 ns or 10 ps pulse durations, respectively. The influence of NPs dimensions and concentrations on sensor properties such as frequency shift, sensitivity, noise and response time were investigated. To the best of our knowledge, the influence of NP dimensions on SAW sensor properties with has not been investigated. The frequency shift and sensitivity increased with increasing NP concentration in the polymer for a given NP dimension and with decreasing NP diameter for a given concentration. The best performances were obtained for the smallest NPs used. The SAW sensor with NPs of 7 nm had a limit of detection (LOD) of 65 ppm (almost five times better than the sensor with polymer alone), and a response time of about 9 s for ethanol.

Keywords: surface acoustic wave sensor, nanoparticles, volatile organic compounds, laser ablation

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Authors: Olubajo Olumide Olu

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This paper studies the effect of Metakaolin (MK) and Rice husk ash (RHA) on the compressive strength of ternary cement mortar at replacement level up to 30%. The compressive strength test of the blended cement mortars were conducted using Tonic Technic compression and machine. Nineteen ternary cement mortars were prepared comprising of ordinary Portland cement (OPC), Rice husk ash (RHA) and Metakaolin (MK) at different proportion. Ternary mortar prisms in which Portland cement was replaced by up to 30% were tested at various age; 2, 7, 28 and 60 days. Result showed that the compressive strength of the cement mortars increased as the curing days were lengthened for both OPC and the blended cement samples. The ternary cement’s compressive strengths showed significant improvement compared with the control especially beyond 28 days. This can be attributed to the slow pozzolanic reaction resulting from the formation of additional CSH from the interaction of the residual CH content and the silica available in the Metakaolin and Rice husk ash, thus providing significant strength gain at later age. Results indicated that the addition of metakaolin with rice husk ash kept constant was found to lead to an increment in the compressive strength. This can either be attributed to the high silica/alumina contribution to the matrix or the C/S ratio in the cement matrix. Whereas, increment in the rice husk ash content while metakaolin was held constant led to an increment in the compressive strength, which could be attributed to the reactivity of the rice husk ash followed by decrement owing to the presence of unburnt carbon in the RHA matrix. The best compressive strength results were obtained at 10% cement replacement (5% RHA, 5% MK); 15% cement replacement (10% MK and 5% RHA); 20% cement replacement (15% MK and 5% RHA); 25% cement replacement (20% MK and 5% RHA); 30% cement replacement (10%/20% MK and 20%/10% RHA). With the optimal combination of either 15% and 20% MK with 5% RHA giving the best compressive strength of 40.5MPa.

Keywords: metakaolin, rice husk ash, compressive strength, ternary mortar, curing days

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Authors: Al-Bogami Abdullah Saad

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We reported the environmental benign synthesis of chalcones, 2-pyrazolines and cyclohexanones under microwave irradiation. Chalcones were obtained by the condensation of each of 2-hydroxyacetophenone derivatives with α-naphthaldehyde under microwave irradiation. The condensation reactions of each of synthesized chalcones with phenyl hydrazine under microwave irradiation in the presence of dry acetic acid as a cyclizing agent gave 2-pyrazolines. Also, the new cyclohexenone derivatives, valuable intermediates to synthesize fused heterocycles, have been prepared by the cyclocondensation of each of hydroxychalcones with ethyl acetoacetate. The structures of the synthesized compounds were elucidated by Infrared (IR) spectrometry, Nuclear Magnetic Resonance (NMR), Mass Spectrometry(MS) and elmental analysis. The results indicate that unlike classical heating, microwave irradiation results in higher yields with shorter and cleaner reactions. The synthesized compounds were screened for antimicrobial activity against Staphylococcus aureus, Escherichia coli, Candida Albicans and Aspergillus niger. We clarified the effects of different substituents in the tested compounds on the obtaind antibacterial activities and antifungal activities.

Keywords: microwave irradiation, 2-Hydroxyacetophenone, α-Naphthaldehyde, pyrazoline, cyclohexenone, antimicrobial activity

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Authors: Neeraj Kumar Fuloria, Shivkanya Fuloria, Amit Singh

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2-Phenyl propionic acid and oxadiazoles possess antimicrobial potential. 2-Phenyl propane hydrazide (1), on cyclization with aromatic acids offered 2-aryl-5-(1-phenylethyl)-1,3,4-oxadiazole derivatives (1A-E). The PPA derived oxadiazoles were characterized by elemental analysis and spectral studies. The compounds were screened for antimicrobial potential. The compound 1D bearing strong electron withdrawing group showed maximum antimicrobial potential. Other compounds also displayed antimicrobial potential to a certain extent. The SAR of newer oxadiazoles indicated that substitution of strong electronegative group in the PPA derived oxadiazoles enhanced their antimicrobial potential.

Keywords: antimicrobial, imines, oxadiazoles, PPA

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Authors: F. Mutelet, L. Cesari

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Development of safer and environmentally friendly processes and products is needed to achieve sustainable production and consumption patterns. Ionic liquids, which are of great interest to the chemical and related industries because of their attractive properties as solvents, should be considered. Ionic liquids are comprised of an asymmetric, bulky organic cation and a weakly coordinating organic or inorganic anion. A large number of possible combinations allows for the ability to ‘fine tune’ the solvent properties for a specific purpose. Physical and chemical properties of ionic liquids are not only influenced by the nature of the cation and the nature of cation substituents but also by the polarity and the size of the anion. These features infer to ionic liquids numerous applications, in organic synthesis, separation processes, and electrochemistry. Separation processes required a good knowledge of the behavior of organic compounds with ionic liquids. Gas chromatography is a useful tool to estimate the interactions between organic compounds and ionic liquids. Indeed, retention data may be used to determine infinite dilution thermodynamic properties of volatile organic compounds in ionic liquids. Among others, the activity coefficient at infinite dilution is a direct measure of solute-ionic liquid interaction. In this work, infinite dilution thermodynamic properties of volatile organic compounds in specific bis(trifluoromethylsulfonyl)imide based ionic liquids measured by gas chromatography is presented. It was found that apolar compounds are not miscible in this family of ionic liquids. As expected, the solubility of organic compounds is related to their polarity and hydrogen-bond. Through activity coefficients data, the performance of these ionic liquids was evaluated for different separation processes (benzene/heptane, thiophene/heptane and pyridine/heptane). Results indicate that ionic liquids may be used for the extraction of polar compounds (aromatics, alcohols, pyridine, thiophene, tetrahydrofuran) from aliphatic media. For example, 1-benzylpyridinium bis(trifluoromethylsulfonyl) imide and 1-cyclohexylmethyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide are more efficient for the extraction of aromatics or pyridine from aliphatics than classical solvents. Ionic liquids with long alkyl chain length present important capacity values but their selectivity values are low. In conclusion, we have demonstrated that specific bis(trifluoromethylsulfonyl)imide based ILs containing polar chain grafted on the cation (for example benzyl or cyclohexyl) increases considerably their performance in separation processes.

Keywords: interaction organic solvent-ionic liquid, gas chromatography, solvation model, COSMO-RS

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Authors: Szymon Kugler, Krzysztof Kowalczyk, Tadeusz Spychaj

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An addition of carbon nanotubes (CNT) can simultaneously improve many features of epoxy coatings, i.e. electrical, mechanical, functional and thermal. Unfortunately, this nanofiller negatively affects visual properties of the coatings, such as transparency and gloss. The main reason for the low visual performance of CNT-modified epoxy coatings is the lack of compatibility between CNT and popular amine curing agents, although epoxy resins based on bisphenol A are indisputable good CNT dispersants. This is a serious obstacle in utilization of the coatings in advanced applications, demanding both high transparency and electrical conductivity. The aim of performed investigations was to find amine curing agents exhibiting affinity for CNT, and ensuring good performance of epoxy coatings with them. Commercially available CNT was dispersed in epoxy resin, as well as in different aliphatic, cycloaliphatic and aromatic amines, using one of two dispergation methods: ultrasonic or mechanical. The CNT dispersions were subsequently used in the preparation of epoxy coating compositions and coatings on a transparent substrate. It was found that amine derivative of bio-based cardanol, as well as modified o-tolylbiguanide exhibit significant CNT, dispersing properties, resulting in improved transparent/electroconductive performance of epoxy coatings. In one of prepared coating systems just 0.025 wt.% (250 ppm) of CNT was enough to obtain coatings with semi conductive properties, 83% of transparency as well as perfect chemical resistance to methyl-ethyl ketone and improved thermal stability. Additionally, a theory of the influence of amine chemical structure on CNT dispersing properties was proposed.

Keywords: bio-based cardanol, carbon nanotubes, epoxy coatings, tolylbiguanide

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Authors: Adesola O. Orimoloye, Edward Gobina

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Flue gas is the most prevalent source of carbon dioxide off-gas from numerous processes globally. Among the lion's share of this flue gas is the ever-present electric power plant, primarily fuelled by coal, and then secondly, natural gas. The carbon dioxide found in coal fired power plant off gas is among the dirtiest forms of carbon dioxide, even with many of the improvements in the plants; still this will yield sulphur and nitrogen compounds; among other rather nasty compounds and elements; all let to the atmosphere. This presentation will focus on the characterization of carbon dioxide-rich flue gas sources with a view of eventual conversion to chemicals and fuels using novel membrane reactors.

Keywords: flue gas, carbon dioxide, membrane, catalyst, syngas

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Authors: Yehya Elsayed, Sarah Dalibalta, Fareedah Alqtaishat, Ioline Gomes, Nagelle Fernandes

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Bakhour or Arabian incense is traditionally used to perfume houses, shops and clothing as part of cultural or religious practices in several Middle Eastern countries. Conventionally, Bakhour consists of a mixture of natural ingredients such as chips of agarwood (oud), musk and sandalwoods that are soaked in scented oil. Bakhour is usually burned by charcoal or by using gas or electric burners to produce the scented smoke. It is necessary to evaluate the impact of such practice on human health and environment especially that the burning of Bakhour is usually done on a regular basis and in closed areas without proper ventilation. Although significant amount of research has been reported in scientific literature on the chemical analysis of various types of incense smoke, unfortunately only very few of them focused specifically on the health impacts of Bakhour. Raw Bakhour samples, their smoke emissions and the ash residue were analyzed to assess the existence of toxic ingredients and their possible influence on health and the environment. Three brands of Bakhour samples were analyzed for the presence of harmful heavy metals and organic compounds. Thermal Desorption Gas Chromatography-Mass Spectrometry (TD-GC-MS) was used to identify organic compounds while Inductively Coupled Plasma (ICP) and Scanning Electron Microscope-Energy Dispersive X-Ray Spectrometer (SEM-EDS) were used to analyze the presence of toxic and heavy metals. Organic compounds from the smoke were collected on specific tenax and activated carbon adsorption tubes. More than 850 chemical compounds were identified. The presence of 19 carcinogens, 23 toxins and 173 irritants were confirmed. Additionally, heavy metals were detected in amounts similar to those present in cigarettes. However, it was noticed that many of the detected compounds in the smoke lacked clinical studies on their health effects which shows the need for further clinical studies to be devoted to this area of study.

Keywords: Bakhour, incense smoke, pollution, indoor environment, health risk, chemical analysis

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Authors: Yehya Elsayed, Sarah Dalibalta, Fareedah Alqtaishat, Ioline Gomes, Nagelle Fernandes

Abstract:

Bakhour, or Arabian incense, is traditionally used to perfume houses, shops and clothing as part of cultural or religious practices in several Middle Eastern countries. Conventionally, Bakhour consists of a mixture of natural ingredients such as chips of agarwood (oud), musk and sandalwoods that are soaked in scented oil. Bakhour is usually burned by charcoal or by using gas or electric burners to produce the scented smoke. It is necessary to evaluate the impact of such practice on human health and environment especially that the burning of Bakhour is usually done on a regular basis and in closed areas without proper ventilation. Although significant amount of research has been reported in scientific literature on the chemical analysis of various types of incense smoke, unfortunately, only very few of them focused specifically on the health impacts of Bakhour. Raw Bakhour samples, their smoke emissions and the ash residue were analyzed to assess the existence of toxic ingredients and their possible influence on health and the environment. Three brands of Bakhour samples were analyzed for the presence of harmful heavy metals and organic compounds. Thermal Desorption Gas Chromatography-Mass Spectrometry (TD-GC-MS) was used to identify organic compounds while Inductively Coupled Plasma (ICP) and Scanning Electron Microscope-Energy Dispersive X-Ray Spectrometer (SEM-EDS) were used to analyze the presence of toxic and heavy metals.. Organic compounds from the smoke were collected on specific tenax and activated carbon adsorption tubes. More than 850 chemical compounds were identified. The presence of 19 carcinogens, 23 toxins, and 173 irritants were confirmed. Additionally, heavy metals were detected in amounts similar to those present in cigarettes. However, it was noticed that many of the detected compounds in the smoke lacked clinical studies on their health effects which shows the need for further clinical studies to be devoted to this area of study.

Keywords: bakhour, incense smoke, pollution, indoor environment, health risk, chemical analysis

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Authors: Kunle Oni

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This study investigated the bioactivity potentials of porridge from yellow maize and malted sorghum enriched with Cirinaforda.All the samples were analyzed using standard methods.Results showed that the highest value 217.03μmolTEAC/100g, 43.3 mmol Fe2+ /100g, and 35.56% for DPPH, FRAP and TBARS respectively were reported in sample 50FYM+20MS+30CF, while the lowest value 146.10μmolTEAC/100, 20.18±0.11 mmol Fe2+/100g and 13.25% for DPPH, FRAP and TBARS were reported in the control sample.The oxalate and tannin contents were lowest in sample 50FYM+20MS+30CFbutOxalate was highest in the control sample while tannin was highest in sample 60FYM+20MS+20CF.The phytate content was highest in the 60FYM+20MS+20CF mixture (2.32 mg/100g) and lowest in the control (100% FYM) porridge (2.20 mg/100g).The result also showed that the total phenolic content was highest in the 60FYM+20MS+20CF mixture (318.28 mg GAE/100g) and lowest in the50FYM+30MS+20CF mixture (264.18mg GAE/100g).The total flavonoid content had the50FYM+20MS+30CFmixture having the highest content (189.31mg RE/100g) and the 60FYM+20MS+20CF mixture having the lowest (90.10mg RE/100g). The enrichment of the porridge with C. fordaincreased the concentration of various bioactive compounds compared to the control sample. The identified compounds cinnamic acid, methyl ester, 10-Methyl-E-11-tridecen-1-ol propionate, methaqualone,3-(2-Hydroxy-6-methylphenyl)-4(3H)-quinazolinone, and oleic acid

Keywords: bioactive compounds, characterization, cereal-based porridge, Cirina forda

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Authors: Zahia Kabouche, Ouissem Gherboudj, Naima Boutaghane, Ahmed Kabouche, Laurence Voutquenne-Nazabadioko

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Chrysanthemum herbs (Asteraceae) are extensively used as food additives and in folk medicine. Anti-cancer, anti-human immunodeficiency virus type 1 (HIV-1), anti-inflammatory, antinociceptive and antiproliferative activities as well as antioxidant effects have been reported for Chrysanthemum species. We report the isolation and identification of flavonoids and new and known terpenoids from the endemic species, C. macrocarpum and C. deserticolum “guertoufa”, used in Algerian Sahara as tea drinks and in “couscous” and soups “Chorba”. Structures of the isolated compounds were established by 1-D and 2-D homo and hetero-nuclear NMR (1H, 13C, COSY, HSQC, HMBC, and NOESY), mass spectrometry, UV and comparison with literature data. C. deserticolum extracts were tested by four methods to identify the antioxidant activity namely, ABTS•+, DPPH• scavenging, CUPRAC and ferrous-ions chelating activity methods. Anti-inflammatory, antinociceptive, antiproliferative and antioxidant activities of C. macrocarpum extracts and isolated compounds are also reported here.

Keywords: Chrysanthemum macrocarpum, C. deserticolum, flavonoids, terpenoids, antioxidant, anti-inflammatory, anti-proliferative

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Authors: Nabila Berrighi, Kaddour Bouderoua, Maria Khossif, Gema Nieto, Gaspar Ros

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Ruminant meat is an important source of nutrients and is also of high sensory value. However, the importance and nature of these characteristics depend on ruminant nutrition. The objective of this study is to assess the effect of two Algerian feeding systems applied in the steppic rearing area of Djelfa and in the highlands one of Tiaret on the growth performance of lambs and on their meat quality, especially on their aroma compounds of meat. At the beginning of the experiment, lambs had an average body weight of 34.04 kg, and 35.40 kg for the group reared at Highland (0% concentrate) and Steppe (30% concentrate), respectively. The incorporation of the concentrated feed in Steppe had a significant effect on slaughter weight compared to lambs fed only on pasture (Highland) (49.72 Kg vs. 42.06 Kg, P<0.05). Beyond the first month, animals from the Steppe one showed better weight gains compared to those from Highland (14.32Kg vs. 8.02 Kg, respectively, P<0,05). After slaughter, samples from the Longissimus thoracis were removed and analyzed. The results point to significant differences in the amounts of many of the predominant volatile compounds between both groups (p<0.05), such as Hexanal, 2-methyl-3-furanthiol and nonanal (8.92 μg/kg vs. 4.57 μg/kg), (8.88 μg/kg vs. 7.45 μg/kg) and (2.09 μ/kg vs. 1.02 μg/kg) associated with smells of green, boiling meat and orange fruit, respectively. These compounds, measured by olfactometry, derived from the oxidation of lipids and appear to be responsible for the characteristic flavor of lamb meat in the steppe compared to that generated by meat from animals from the Highland pastures. The Algerian Steppe ecosystem is very interesting for outdoor sheep breeding, which allows to obtain attractive sensory quality and in the production of typical lamb meat that can be considered as a label.

Keywords: falvour, growth performance, lamb meat, steppe pasture

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Authors: Gehan F. Abdel Raoof, Ataa A. Said, Khaled Y. Mohamed, Hala M. Mohammed

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Pleiogynium timorense(DC.) Leenh is one of the therapeutically active plants belonging to the family Anacardiaceae. The bark of Pleiogynium timorense needs further studies to investigate its phytochemical and biological activities. This work was carried out to investigate the chemical composition of petroleum ether extract of Pleiogynium timorense bark as well as to evaluate the analgesic and anti-inflammatory activities. The unsaponifiable matter and fatty acid methyl esters were analyzed by Gas chromatography–mass spectrometry (GC-MS). Moreover, analgesic and anti-inflammatory activities were evaluated using acetic acid-induced writhing test and carrageen hind paw oedema models in rats, respectively. The results showed that twenty one compounds in the unsaponifiable fraction were identified representing 92.54 % of the total beak area, the major compounds were 1-Heptene (35.32%), Butylated hydroxy toluene (19.42%) and phytol (12.53%), whereas fifteen compounds were identified in the fatty acid methyl esters fraction representing 94.15% of the total identified peak area. The major compounds were 9-Octadecenoic acid methyl ester (35.34%) and 9,12-Octadecadienoic acid methyl ester (29.32%). Moreover, petroleum ether extract showed a significant reduction in pain and inflammation in a dose dependent manner. This study aims to be the first step toward the use of petroleum ether extract of Pleiogynium timorense bark as analgesic and anti-inflammatory drug.

Keywords: analgesic, anti-inflammatory, bark, petroleum ether extract, Pleiogynium timorense

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Authors: Moshe Mello, Hilary Rutto, Tumisang Seodigeng, Itumeleng Kohitlhetse

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The accelerating requirement to reach 0% sulfur content in liquid fuels demand researchers to seek efficient alternative technologies to challenge the predicament. In this current study, the adsorption capabilities of modified Cu(I)-Y zeolite were tested for the removal of organosulfur compounds (OSC) present in tire pyrolytic oil (TPO). The π-complexation-based adsorbent was obtained by ion exchanging Y-zeolite with Cu+ cation using liquid phase ion exchange (LPIE). Preparation of the adsorbent involved firstly ion exchange between Na-Y zeolite with a Cu(NO₃)₂ aqueous solution of 0.5M for 48 hours followed by reduction of Cu²⁺ to Cu+. Fixed-bed breakthrough studies for TPO in comparison with model diesel comprising of sulfur compounds such as thiophene, benzothiophenes (BT), and dibenzothiophenes (DBT) showed that modified Cu(I)-Y zeolite is an effective adsorbent for removal of OSC in liquid fuels. The effect of operating conditions such as adsorbent dosage and reaction time were studied to optimize the adsorptive desulfurization process. For model diesel fuel, the selectivity for adsorption of sulfur compounds followed the order DBT> BT> Thiophene. The Cu(I)-Y zeolite is fully regeneratable and this is achieved by a simple procedure of blowing the adsorbent with air at 350 °C, followed by reactivation at 450 °C in a rich helium surrounding.

Keywords: adsorption, desulfurization, TPO, zeolite

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Authors: Henry O. Udeha, Kwaku G. Duodub, Afam I. O. Jideanic

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Finger millet (FM) [Eleusine coracana] is considered as a potential ‘‘super grain’’ by the United States National Academies as one of the most nutritious among all the major cereals. The regular consumption of FM-based diets has been associated with reduced risk of diabetes, cataract and gastrointestinal tract disorder. Hyperglycaemic, hypocholesterolaemic and anticataractogenic, and other health improvement properties have been reported. This study examined the effect of fermentation time and microbial source on physicochemical properties, phenolic compounds and antioxidant activity of two finger millet (FM) malt flours. Sorghum was used as an external reference. The grains were malted, mashed and fermented using the grain microflora and Lactobacillus fermentum. The phenolic compounds of the resulting beverage were identified and quantified using ultra-performance liquid chromatography (UPLC) and mass spectrometer system (MS). A fermentation-time dependent decrease in pH and viscosities of the beverages, with a corresponding increase in sugar content were noted. The phenolic compounds found in the FM beverages were protocatechuic acid, catechin and epicatechin. Decrease in total phenolics of the beverages was observed with increased fermentation time. The beverages exhibited 2, 2-diphenyl-1-picrylhydrazyl, 2, 2՛-azinobis-3-ethylbenzthiazoline-6-sulfonic acid radical scavenging action and iron reducing activities, which were significantly (p < 0.05) reduced at 96 h fermentation for both microbial sources. The 24 h fermented beverages retained a higher amount of total phenolics and had higher antioxidant activity compared to other fermentation periods. The study demonstrates that FM could be utilised as a functional grain in the production of non-alcoholic beverage with important phenolic compounds for health promotion and wellness.

Keywords: antioxidant activity, eleusine coracana, fermentation, phenolic compounds

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Authors: G. V. Manzane, S. J. Modise

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Uterine fibroids, also known as leiomyomas or myomas, are non-cancerous growths that develop in the muscular wall of the uterus during the reproductive years. The cause of uterine fibroids includes hormonal, genetic, growth factors, and extracellular matrix factors. Common symptoms of uterine fibroids include heavy and prolonged menstrual bleeding which can lead to a high risk of anemia, lower abdominal pains, pelvic pressure, infertility, and pregnancy loss. The growth of this tumor is a concern because of its negative impact on women’s health and the increase in their economic burden. Traditional medicinal plants have long been used in Africa for their potential therapeutic effects against various ailments. In this study, we aimed to identify and characterize bioactive compounds from selected African medicinal plants with potential anti-fibrotic properties using Fourier-transform infrared spectroscopy (FTIR) and gas chromatography-mass spectrometry (GCMS) analysis. Two medicinal plant species known for their traditional use in fibrosis-related conditions were selected for investigation. Aqueous extracts were prepared from the plant materials, and FTIR analysis was conducted to determine the functional groups present in the extracts. GCMS analysis was performed to identify the chemical constituents of the extracts. The FTIR analysis revealed the presence of various functional groups, such as phenols, flavonoids, terpenoids, and alkaloids, known for their potential therapeutic activities. These functional groups are associated with antioxidant, anti-inflammatory, and anti-fibrotic properties. The GCMS analysis identified several bioactive compounds, including flavonoids, alkaloids, terpenoids, and phenolic compounds, which are known for their pharmacological activities. The discovery of bioactive compounds in African medicinal plants that exhibit anti-fibrotic effects, opens up promising avenues for further research and development of potential treatments for fibrosis. This suggests the potential of these plants as a valuable source of novel therapeutic agents for treating fibrosis-related conditions. In conclusion, our study identified and characterized bioactive compounds from selected African medicinal plants using FTIR and GCMS analysis. The presence of compounds with known antifibrotic properties suggests that these plants hold promise as a potential source of natural products for the development of novel anti-fibrotic therapies.

Keywords: uterine fibroids, african medicinal plants, bioactive compounds, identify and characterized

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Authors: N. Chougui, R. Larbat

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The first economic importance of Opuntia ficus-indica relies on the production of edible fruits. This food transformation generates a large amount of by-products (seeds and peels) in addition to cladodes produced by the plant. Several studies showed the richness of these products with bioactive substances like phenolics that have potential applications. Indeed, phenolics have been associated with protection against oxidation and several biological activities responsible of different pathologies. Consequently, there has been a growing interest in identifying natural antioxidants from plants. This study falls within the framework of the industrial exploitation of by-products of the plant. The study aims to investigate the metabolic profile of three by-products (cladodes, peel seeds) regarding total phenolic content by liquid chromatography coupled to mass spectrometry approach (LC-MSn). The byproducts were first washed, crushed and stored at negative temperature. The total phenolic compounds were then extracted by aqueous-ethanolic solvent in order to be quantified and characterized by LC-MS. According to the results obtained, the peel extract was the richest in phenolic compounds (1512.58 mg GAE/100 g DM) followed by the cladode extract (629.23 GAE/100 g DM) and finally by the seed extract (88.82 GAE/100 g DM) which is mainly used for its oil. The LC-MS analysis revealed diversity in phenolics in the three extracts and allowed the identification of hydroxybenzoic acids, hydroxycinnamic acids and flavonoids. The highest complexity was observed in the seed phenolic composition; more than twenty compounds were detected that belong to acids esters among which three feruloyl sucrose isomers. Sixteen compounds belonging to hydroxybenzoic acids, hydroxycinnamic acids and flavonoids were identified in the peel extract, whereas, only nine compounds were found in the cladode extract. It is interesting to highlight that the phenolic composition of the cladode extract was closer to that of the peel exact. However, from a quantitative viewpoint, the peel extract presented the highest amounts. Piscidic and eucomic acids were the two most concentrated molecules, corresponding to 271.3 and 121.6 mg GAE/ 100g DM respectively. The identified compounds were known to have high antioxidant and antiradical potential with the ability to inhibit lipid peroxidation and to exhibit a wide range of biological and therapeutic properties. The findings highlight the importance of using the Opuntia ficus-indica by-products.

Keywords: characterization, LC-MSn analysis, Opuntia ficus-indica, phenolics

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Authors: Chaluntorn Vichasilp, Sutee Wangtueai

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This study aims to develop a new method to detect active compounds in Thai herbs (1-deoxynojirimycin (DNJ) in mulberry leave, anthocyanin in Mao and curcumin in turmeric) using near infrared spectroscopy (NIRs). NIRs is non-destructive technique that rapid, non-chemical involved and low-cost determination. By NIRs and chemometrics technique, it was found that the DNJ prediction equation conducted with partial least square regression with cross-validation had low accuracy R2 (0.42) and SEP (31.87 mg/100g). On the other hand, the anthocyanin prediction equation showed moderate good results (R2 and SEP of 0.78 and 0.51 mg/g) with Multiplication scattering correction at wavelength of 2000-2200 nm. The high absorption could be observed at wavelength of 2047 nm and this model could be used as screening level. For curcumin prediction, the good result was obtained when applied original spectra with smoothing technique. The wavelength of 1400-2500 nm was created regression model with R2 (0.68) and SEP (0.17 mg/g). This model had high NIRs absorption at a wavelength of 1476, 1665, 1986 and 2395 nm, respectively. NIRs showed prospective technique for detection of some active compounds in Thai herbs.

Keywords: anthocyanin, curcumin, 1-deoxynojirimycin (DNJ), near infrared spectroscopy (NIRs)

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Authors: Neha Sahu, Awantika Singh, Brijesh Kumar, K. R. Arya

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Taraxacum officinale Weber or dandelion (Asteraceae) is an important Indian traditional herb used to treat liver detoxification, digestive problems, spleen, hepatic and kidney disorders, etc. The plant is well known to possess important phenolic and flavonoids to serve as a potential source of antioxidative and chemoprotective agents. Biosynthesis of bioactive compounds through in vitro cultures is a requisite for natural resource conservation and to provide an alternative source for pharmaceutical applications. Thus an efficient and reproducible protocol was developed for in vitro biosynthesis of bioactive antioxidative compounds from leaf derived callus and in vitro regenerated cultures of Taraxacum officinale using MS media fortified with various combinations of auxins and cytokinins. MS media containing 0.25 mg/l 2, 4-D (2, 4-Dichloro phenoxyacetic acid) with 0.05 mg/l 2-iP [N6-(2-Isopentenyl adenine)] was found as an effective combination for the establishment of callus with 92 % callus induction frequency. Moreover, 2.5 mg/l NAA (α-Naphthalene acetic acid) with 0.5 mg/l BAP (6-Benzyl aminopurine) and 1.5 mg/l NAA showed the optimal response for in vitro plant regeneration with 80 % regeneration frequency and rooting respectively. In vitro regenerated plantlets were further transferred to soil and acclimatized. Quantitative variability of accumulated bioactive compounds in cultures (in vitro callus, plantlets and acclimatized) were determined through UPLC-MS/MS (ultra-performance liquid chromatography-triple quadrupole-linear ion trap mass spectrometry) and compared with wild plants. The phytochemical determination of in vitro and wild grown samples showed the accumulation of 6 compounds. In in vitro callus cultures and regenerated plantlets, two major antioxidative compounds i.e. chlorogenic acid (14950.0 µg/g and 4086.67 µg/g) and umbelliferone (10400.00 µg/g and 2541.67 µg/g) were found respectively. Scopoletin was found to be highest in vitro regenerated plants (83.11 µg/g) as compared to wild plants (52.75 µg/g). Notably, scopoletin is not detected in callus and acclimatized plants, but quinic acid (6433.33 µg/g) and protocatechuic acid (92.33 µg/g) were accumulated at the highest level in acclimatized plants as compared to other samples. Wild grown plants contained highest content (948.33 µg/g) of flavonoid glycoside i.e. luteolin-7-O-glucoside. Our data suggests that in vitro callus and regenerated plants biosynthesized higher content of antioxidative compounds in controlled conditions when compared to wild grown plants. These standardized cultural conditions may be explored as a sustainable source of plant materials for enhanced production and adequate supply of oxidative polyphenols.

Keywords: anti-oxidative compounds, in vitro cultures, Taraxacum officinale, UPLC-MS/MS

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Authors: Jineetkumar Gawad, Chandrakant Bonde

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Tuberculosis (TB) is a major worldwide concern whose control has been exacerbated by HIV, the rise of multidrug-resistance (MDR-TB) and extensively drug resistance (XDR-TB) strains of Mycobacterium tuberculosis. The interest for newer and faster acting antitubercular drugs are more remarkable than any time. To search potent compounds is need and challenge for researchers. Here, we tried to design lead for inhibition of Decaprenyl phosphoryl-β-D-ribose 2′-epimerase (DprE1) enzyme. Arabinose is an essential constituent of mycobacterial cell wall. DprE1 is a flavoenzyme that converts decaprenylphosphoryl-D-ribose into decaprenylphosphoryl-2-keto-ribose, which is intermediate in biosynthetic pathway of arabinose. Latter, DprE2 converts keto-ribose into decaprenylphosphoryl-D-arabinose. We had a selection of 23 compounds from azaindole series for computational study, and they were drawn using marvisketch. Ligands were prepared using Maestro molecular modeling interface, Schrodinger, v10.5. Common pharmacophore hypotheses were developed by applying dataset thresholds to yield active and inactive set of compounds. There were 326 hypotheses were developed. On the basis of survival score, ADRRR (Survival Score: 5.453) was selected. Selected pharmacophore hypotheses were subjected to virtual screening results into 1000 hits. Hits were prepared and docked with protein 4KW5 (oxydoreductase inhibitor) was downloaded in .pdb format from RCSB Protein Data Bank. Protein was prepared using protein preparation wizard. Protein was preprocessed, the workspace was analyzed using force field OPLS 2005. Glide grid was generated by picking single atom in molecule. Prepared ligands were docked with prepared protein 4KW5 using Glide docking. After docking, on the basis of glide score top-five compounds were selected, (5223, 5812, 0661, 0662, and 2945) and the glide docking score (-8.928, -8.534, -8.412, -8.411, -8.351) respectively. There were interactions of ligand and protein, specifically HIS 132, LYS 418, TRY 230, ASN 385. Pi-pi stacking was observed in few compounds with basic Imidazo [4,5-b] pyridine ring. We had basic azaindole ring in parent compounds, but after glide docking, we received compounds with Imidazo [4,5-b] pyridine as a basic ring. That might be the new lead in the process of drug discovery.

Keywords: DprE1 inhibitors, in silico drug designing, imidazo [4, 5-b] pyridine, lead, tuberculosis

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Authors: Jayaraman Muniyappan, Bachchan Kr Mishra, Gautam Salkar, Swetha Manian Sridhar

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Vacuum Assisted Resin Transfer Molding (VARTM), a cost effective method of Liquid Composite Molding (LCM), is a single step process where the resin, at atmospheric pressure, is infused through a preform that is maintained under vacuum. This hydrodynamic pressure gradient is responsible for the flow of resin through the dry fabric preform. The current study has a slight variation to traditional VARTM, wherein, the resin infuses through the fabric placed on a heated mold to reduce its viscosity. The saturated preform is subjected to a cure cycle where the resin hardens as it undergoes curing. During this cycle, an uneven temperature distribution through the thickness of the composite and excess exothermic heat released due to different cure rates result in non-uniform curing. Additionally, there is a difference in thermal expansion coefficient between fiber and resin in a given plane and between adjacent plies. All these effects coupled with orthotropic coefficient of thermal expansion of the composite give rise to process-induced stresses in the laminate. Such stresses lead to part deformation when the laminate tries to relieve them as the part is released off the mold. The current study looks at simulating resin infusion, cure kinetics and the structural response of composite laminate subject to process-induced stresses.

Keywords: cure kinetics, process-induced stresses, thermal expansion coefficient, vacuum assisted resin transfer molding

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Authors: Galatee Levadoux, Trevor Benson, Chris Worrall

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With the rise of public awareness on climate change comes an increasing demand for renewable sources of energy. As a result, the wind power sector is striving to manufacture longer, more efficient and reliable wind turbine blades. Currently, one of the leading causes of blade failure in service is improper cure of the resin during manufacture. The infusion process creating the main part of the composite blade structure remains a critical step that is yet to be monitored in real time. This stage consists of a viscous resin being drawn into a mould under vacuum, then undergoing a curing reaction until solidification. Successful infusion assumes the resin fills all the voids and cures completely. Given that the electrical properties of the resin change significantly during its solidification, both the filling of the mould and the curing reaction are susceptible to be followed using dieletrometry. However, industrially available dielectrics sensors are currently too small to monitor the entire surface of a wind turbine blade. The aim of the present research project is to scale up the dielectric sensor technology and develop a device able to monitor the manufacturing process of large composite structures, assessing the conformity of the blade before it even comes out of the mould. An array of flat copper wires acting as electrodes are embedded in a polymer matrix fixed in an infusion mould. A multi-frequency analysis from 1 Hz to 10 kHz is performed during the filling of the mould with an epoxy resin and the hardening of the said resin. By following the variations of the complex admittance Y*, the filling of the mould and curing process are monitored. Results are compared to numerical simulations of the sensor in order to validate a virtual cure-monitoring system. The results obtained by drawing glycerol on top of the copper sensor displayed a linear relation between the wetted length of the sensor and the complex admittance measured. Drawing epoxy resin on top of the sensor and letting it cure at room temperature for 24 hours has provided characteristic curves obtained when conventional interdigitated sensor are used to follow the same reaction. The response from the developed sensor has shown the different stages of the polymerization of the resin, validating the geometry of the prototype. The model created and analysed using COMSOL has shown that the dielectric cure process can be simulated, so long as a sufficient time and temperature dependent material properties can be determined. The model can be used to help design larger sensors suitable for use with full-sized blades. The preliminary results obtained with the sensor prototype indicate that the infusion and curing process of an epoxy resin can be followed with the chosen configuration on a scale of several decimeters. Further work is to be devoted to studying the influence of the sensor geometry and the infusion parameters on the results obtained. Ultimately, the aim is to develop a larger scale sensor able to monitor the flow and cure of large composite panels industrially.

Keywords: composite manufacture, dieletrometry, epoxy, resin infusion, wind turbine blades

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Authors: Somit Dutta, Pallab Kar, Arnab Kumar Chakraborty, Arnab Sen, Tapas Kumar Chaudhuri

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In the present study three species of Clerodendrum; Clerodendrum indicum, Volkameria inermis and Clerodendrum colebrookianum were used to investigate the possible activity against oxidative stress. A detailed in-vivo and in-vitro antioxidant profiling, directly associated with inflammation-related carcinogenesis, has been executed with a motive to evaluate the free radical scavenging activity of Clerodendrum extract. Measurement of cell viability and ROS generation in HEK-293 (Human Embryonic Kidney Cell Line) cells was also estimated. The immune cell proliferative properties (MTT) and in-vitro assay for evaluation of their antioxidant activities including hydroxyl radical, nitric oxide, singlet oxygen, peroxinitrate and hydrogen peroxide, etc. were investigated. GC-MS and FTIR analyses have been performed to identify the active biological compounds. These active biological compounds were further studied to assess their potential medicinal properties, aided by molecular docking and interaction analysis between the active compounds and different proteins related to oxidative stress leading to progression of carcinogenesis. The research article clearly demonstrates the role of ROS in various phases of carcinogenesis. Therefore, the antioxidant and free radical scavenging capacity of all the Clerodendrum species might prove beneficial for the immune system. It might be concluded that this plant species offers great promise for cancer prevention and therapy due to the presence of several bioactive compounds and potent antioxidant capacity of C. colebrookianum.

Keywords: antioxidant, cancer, oxidative stress, reactive oxygen species (ROS)

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Authors: D. S. Fardhyanti, A. Damayanti

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The utilization of biomass as a source of new and renewable energy is being carried out. One of the technologies to convert biomass as an energy source is pyrolysis which is converting biomass into more valuable products, such as bio-oil. Bio-oil is a liquid which is produced by steam condensation process from the pyrolysis of coconut shells. The composition of a coconut shell e.g. hemicellulose, cellulose and lignin will be oxidized to phenolic compounds as the main component of the bio-oil. The phenolic compounds in bio-oil are corrosive; they cause various difficulties in the combustion system because of a high viscosity, low calorific value, corrosiveness, and instability. Phenolic compounds are very valuable components which phenol has used as the main component for the manufacture of antiseptic, disinfectant (known as Lysol) and deodorizer. The experiments typically occurred at the atmospheric pressure in a pyrolysis reactor at temperatures ranging from 300 ^oC to 350 ^oC with a heating rate of 10 ^oC/min and a holding time of 1 hour at the pyrolysis temperature. The Gas Chromatography-Mass Spectroscopy (GC-MS) was used to analyze the bio-oil components. The obtained bio-oil has the viscosity of 1.46 cP, the density of 1.50 g/cm³, the calorific value of 16.9 MJ/kg, and the molecular weight of 1996.64. By GC-MS, the analysis of bio-oil showed that it contained phenol (40.01%), ethyl ester (37.60%), 2-methoxy-phenol (7.02%), furfural (5.45%), formic acid (4.02%), 1-hydroxy-2-butanone (3.89%), and 3-methyl-1,2-cyclopentanedione (2.01%).

Keywords: bio-oil, pyrolysis, coconut shell, phenol, gas chromatography-mass spectroscopy

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Authors: Neslihan Demirci, Serdar Durdağı

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Mycobacterium tuberculosis is still a worldwide disease-causing agent that, according to WHO, led to the death of 1.5 million people from tuberculosis (TB) in 2020. The bacteria reside in macrophages located specifically in the lung. There is a known quadruple drug therapy regimen for TB consisting of isoniazid (INH), rifampin (RIF), pyrazinamide (PZA), and ethambutol (EMB). Over the past 60 years, there have been great contributions to treatment options, such as recently approved delamanid (OPC67683) and bedaquiline (TMC207/R207910), targeting mycolic acid and ATP synthesis, respectively. Also, there are natural compounds that can block the tryptophanyl-tRNA synthetase (TrpRS) enzyme, chuangxinmycin, and indolmycin. Yet, already the drug resistance is reported for those agents. In this study, the newly released TrpRS enzyme structure is investigated for potential inhibitor drugs from already synthesized molecules to help the treatment of resistant cases and to propose an alternative drug for the quadruple drug therapy of tuberculosis. Maestro, Schrodinger is used for docking and molecular dynamic simulations. In-house library containing ~8000 compounds among FDA-approved indole-containing compounds, a total of 57 obtained from the ChemBL were used for both ATP and tryptophan binding pocket docking. Best of indole-containing 57 compounds were subjected to hit expansion and compared later with virtual screening workflow (VSW) results. After docking, VSW was done. Glide-XP docking algorithm was chosen. When compared, VSW alone performed better than the hit expansion module. Best scored compounds were kept for ten ns molecular dynamic simulations by Desmond. Further, 100 ns molecular dynamic simulation was performed for elected molecules according to Z-score. The top three MMGBSA-scored compounds were subjected to steered molecular dynamic (SMD) simulations by Gromacs. While SMD simulations are still being conducted, ponesimod (for multiple sclerosis), vilanterol (β₂ adrenoreceptor agonist), and silodosin (for benign prostatic hyperplasia) were found to have a significant affinity for tuberculosis TrpRS, which is the propulsive force for the urge to expand the research with in vitro studies. Interestingly, top-scored ponesimod has been reported to have a side effect that makes the patient prone to upper respiratory tract infections.

Keywords: drug repurposing, molecular dynamics, tryptophanyl-tRNA synthetase, tuberculosis

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