Search results for: epoxy molding compounds

Authors: Ruswanto Ruswanto, Richa Mardianingrum, Tita Nofianti, Nur Rahayuningsih

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Tuberculosis (TB) is a chronic disease as a result of Mycobacterium tuberculosis. It can affect all age groups, and hence, is a global health problem that causes the death of millions of people every year. One of the drugs used in tuberculosis treatment is isonicotinohydrazide. In this study, N'-benzoylisonicotinohydrazide derivative compounds (a-l) were prepared using acylation reactions between isonicotinohydrazide and benzoyl chloride derivatives, through the reflux method. Molecular docking studies suggested that all of the compounds had better interaction with Mycobacterium tuberculosis enoyl-acyl carrier protein reductase (InhA) than isonicotinohydrazide. It can be concluded that N'-benzoylisonicotinohydrazide derivatives (a-l) could be used as anti-tuberculosis candidates. From the docking results revealed that all of the compounds interact well with InhA, with compound g (N'-(3-nitrobenzoyl)isonicotinohydrazide) exhibiting the best interaction.

Keywords: anti-tuberculosis , docking, InhA, N'-benzoylisonicotinohydrazide, synthesis

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Authors: Wei Wang, Yuan Hu

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Epoxy resins (EP), one of the most important thermosetting polymers, is widely applied in various fields due to its desirable properties, such as excellent electrical insulation, low shrinkage, outstanding mechanical stiffness, satisfactory adhesion and solvent resistance. However, like most of the polymeric materials, EP has the fatal drawbacks including inherent flammability and high yield of toxic smoke, which restricts its application in the fields requiring fire safety. So, it is still a challenge and an interesting subject to develop new flame retardants which can not only remarkably improve the flame retardancy, but also render modified resins low toxic gases generation. In recent work, polymer nanocomposites based on nanohybrids that contain two or more kinds of nanofillers have drawn intensive interest, which can realize performance enhancements. The realization of previous hybrids of carbon nanotubes (CNTs) and molybdenum disulfide provides us a novel route to decorate layered double hydroxide (LDH) nanosheets on the surface of β-FeOOH nanorods; the deposited LDH nanosheets can fill the network and promote the work efficiency of β-FeOOH nanorods. Moreover, the synergistic effects between LDH and β-FeOOH can be anticipated to have potential applications in reducing fire hazards of EP composites for the combination of condense-phase and gas-phase mechanism. As reported, β-FeOOH nanorods can act as a core to prepare hybrid nanostructures combining with other nanoparticles through electrostatic attraction through layer-by-layer assembly technique. In this work, LDH nanosheets wrapped β-FeOOH nanorods (LDH-β-FeOOH) hybrids was synthesized by a facile method, with the purpose of combining the characteristics of one dimension (1D) and two dimension (2D), to improve the fire resistance of epoxy resin. The hybrids showed a well dispersion in EP matrix and had no obvious aggregation. Thermogravimetric analysis and cone calorimeter tests confirmed that LDH-β-FeOOH hybrids into EP matrix with a loading of 3% could obviously improve the fire safety of EP composites. The plausible flame retardancy mechanism was explored by thermogravimetric infrared (TG-IR) and X-ray photoelectron spectroscopy. The reasons were concluded: condense-phase and gas-phase. Nanofillers were transferred to the surface of matrix during combustion, which could not only shield EP matrix from external radiation and heat feedback from the fire zone, but also efficiently retard transport of oxygen and flammable pyrolysis.

Keywords: fire hazards, toxic gases, self-assembly, epoxy

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Authors: Mindaugas Liaudanskas, Darius Kviklys, Kristina Zymonė, Raimondas Raudonis, Jonas Viškelis, Norbertas Uselis, Pranas Viškelis, Valdimaras Janulis

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Apples are among the most commonly consumed fruits in the world. Based on data from the year 2014, approximately 84.63 million tons of apples are grown per annum. Apples are widely used in food industry to produce various products and drinks (juice, wine, and cider); they are also used unprocessed. Apples in human diet are an important source of different groups of biological active compounds that can positively contribute to the prevention of various diseases. They are a source of various biologically active substances – especially vitamins, organic acids, micro- and macro-elements, pectins, and phenolic, triterpenic, and other compounds. Triterpenic compounds, which are characterized by versatile biological activity, are the biologically active compounds found in apples that are among the most promising and most significant for human health. A specific analytical procedure including sample preparation and High Performance Liquid Chromatography (HPLC) analysis was developed, optimized, and validated for the detection of triterpenic compounds in the samples of different apples, their peels, and flesh from widespread apple cultivars 'Aldas', 'Auksis', 'Connel Red', 'Ligol', 'Lodel', and 'Rajka' grown in Lithuanian climatic conditions. The conditions for triterpenic compound extraction were optimized: the solvent of the extraction was 100% (v/v) acetone, and the extraction was performed in an ultrasound bath for 10 min. Isocratic elution (the eluents ratio being 88% (solvent A) and 12% (solvent B)) for a rapid separation of triterpenic compounds was performed. The validation of the methodology was performed on the basis of the ICH recommendations. The following characteristics of validation were evaluated: the selectivity of the method (specificity), precision, the detection and quantitation limits of the analytes, and linearity. The obtained parameters values confirm suitability of methodology to perform analysis of triterpenic compounds. Using the optimised and validated HPLC technique, four triterpenic compounds were separated and identified, and their specificity was confirmed. These compounds were corosolic acid, betulinic acid, oleanolic acid, and ursolic acid. Ursolic acid was the dominant compound in all the tested apple samples. The detected amount of betulinic acid was the lowest of all the identified triterpenic compounds. The greatest amounts of triterpenic compounds were detected in whole apple and apple peel samples of the 'Lodel' cultivar, and thus apples and apple extracts of this cultivar are potentially valuable for use in medical practice, for the prevention of various diseases, for adjunct therapy, for the isolation of individual compounds with a specific biological effect, and for the development and production of dietary supplements and functional food enriched in biologically active compounds. Acknowledgements. This work was supported by a grant from the Research Council of Lithuania, project No. MIP-17-8.

Keywords: apples, HPLC, triterpenic compounds, validation

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Authors: Emmanuel O Ajani, Sabiu S, Mariam Zakari, Fisayo A Bamisaye

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Hydrocotyl bonariensis is a plant which anticataractogenic potentials have been reported. In the present study an attempt was made to evaluate the in vitro antioxidant activity of the fractionates of the leaves extract and also characterize some of its chemical constituents. DPPH, H₂O₂, OH and NO free radical scavenging, metal chelating and reducing power activity was used to evaluate the antioxidant activity of the crude extract fractionates. Fresh leaves of Hydrocotyl bonariensis leaves were extracted in 70% methanol. The extract was partitioned with different solvent system of increasing polarity (n-hexane, chloroform, ethyl acetate methanol and water). Compounds were isolated from the aqueous practitionate using accelerated gradient chromatography, vacuum liquid chromatography, preparative TLC and conventional column chromatography. The presence of the chemical groups was established with HPLC and Fourier Transform Infra Red. The structures of isolated compounds were elucidated by spectroscopic study and chemical shifts. Data from the study indicates that all the fractionates contain compounds with free radical scavenging activity. This activity was more pronounced in the aqueous fractionate (DPPH IC₅₀, 0025 ± 0.011 mg/ml, metal chelating capacity 27.5%, OH- scavenging IC₅₀, 0.846 ± 0.037 mg/ml, H₂O₂ scavenging IC₅₀ 0.521 ± 0.015 mg/ml, reducing power IC₅₀ 0.248 ± 0.025 mg/ml and NO scavenging IC₅₀ 0.537 ± 0.038 mg/ml). Two compounds were isolated and when compared with data from the literature; the structures were suggestive of polyphenolic flavonoid, quercetin and 3-O-β-D-glucopyranosyl-sitosterol. The result indicates that H. bonariensis leaves contain bioactive compounds with antioxidant activity.

Keywords: antioxidant, cataract, free radical, flavonoids, hydrocotyl bonariensis

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Authors: Ertuğ Yıldırım, Dile Kara, Salih Zeki Yıldız

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Metal containing polymers (MCPs) are macro molecules usually containing metal-ligand coordination units and are a multidisciplinary research field mainly based at the interface between coordination chemistry and polymer science. The progress of this area has also been reinforced by the growth of several other closely related disciplines including macro molecular engineering, crystal engineering, organic synthesis, supra molecular chemistry and colloidal and material science. Schiff base ligands are very effective in constructing supra molecular architectures such as coordination polymers, double helical and triple helical complexes. In addition, Schiff base derivatives incorporating a fluorescent moiety are appealing tools for optical sensing of metal ions. MCPs are well-known systems in which the combinations of local parameters are possible by means of fluoro metric techniques. Generally, without incorporation of the fluorescent groups with polymers is unspecific, and it is not useful to analyze their fluorescent properties. Therefore, it is necessary to prepare a new type epoxy polymers with fluorescent groups in terms of metal sensing prop and the other photo chemical applications. In the present study metal containing polymers were prepared via poly functional monomeric Schiff base metal chelate complexes in the presence of dis functional monomers such as diglycidyl ether Bisphenol A (DGEBA). The synthesized complexes and polymers were characterized by FTIR, UV-VIS and mass spectroscopies. The preparations of epoxy polymers have been carried out at 185 °C. The prepared composites having sharp and narrow excitation/emission properties are expected to be applicable in various systems such as heat-resistant polymers and photo voltaic devices. The prepared composite is also ideal for various applications, easily prepared, safe, and maintain good fluorescence properties.

Keywords: Schiff base ligands, crystal engineering, fluorescence properties, Metal Containing Polymers (MCPs)

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Authors: S. Z. A. Zaidi, A. Crosky

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Biocomposites is a field that has gained much scientific attention due to the current substantial consumption of non-renewable resources and the environmentally harmful disposal methods required for traditional polymer composites. Research on natural fiber reinforced polyhydroxyalkanoates (PHAs) has gained considerable momentum over the past decade. There is little work on PHAs reinforced with unidirectional (UD) natural fibers and little work on using epoxidized natural rubber (ENR) as a toughening agent for PHA-based biocomposites. In this work, we prepared polyhydroxybutyrate-co-valerate (PHBV) biocomposites reinforced with UD 30 wt.% flax fibers and evaluated the use of ENR with 50% epoxidation (ENR50) as a toughening agent for PHBV biocomposites. Quasi-unidirectional flax/PHBV composites were prepared by hand layup, powder impregnation followed by compression molding.  Toughening agents – polybutylene adiphate-co-terephthalate (PBAT) and ENR50 – were cryogenically ground into powder and mechanically mixed with main matrix PHBV to maintain the powder impregnation process. The tensile, flexural and impact properties of the biocomposites were measured and morphology of the composites examined using optical microscopy (OM) and scanning electron microscopy (SEM). The UD biocomposites showed exceptionally high mechanical properties as compared to the results obtained previously where only short fibers have been used. The improved tensile and flexural properties were attributed to the continuous nature of the fiber reinforcement and the increased proportion of fibers in the loading direction. The improved impact properties were attributed to a larger surface area for fiber-matrix debonding and for subsequent sliding and fiber pull-out mechanisms to act on, allowing more energy to be absorbed. Coating cryogenically ground ENR50 particles with PHBV powder successfully inhibits the self-healing nature of ENR-50, preventing particles from coalescing and overcoming problems in mechanical mixing, compounding and molding. Cryogenic grinding, followed by powder impregnation and subsequent compression molding is an effective route to the production of high-mechanical-property biocomposites based on renewable resources for high-obsolescence applications such as plastic casings for consumer electronics.

Keywords: natural fibers, natural rubber, polyhydroxyalkanoates, unidirectional

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Authors: Charizza D. Montarin, Daryl Jae S. Sigue, Gilford Estores

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Philippines was moderately vulnerable to corrosion and to prevent this problem, surface coating should be applied. The main objective of this research was to develop and optimize a bio-based mixture of Pili Resin and Lime as Coating Materials. There are three (3) factors to be considered in choosing the best coating material such as chemical adhesion, friction, and the bearing/shear against the steel bar-concrete interface. Fortunately, both proportions of the Bio-based coating materials (50:50 and 65:35) do not have red rust formation complying with ASTM B117 but failed in terms of ASTM D 3359. Splitting failures of concrete were observed in the Unconfined Reinforced Concrete Samples. All of the steel bars (uncoated and coated) surpassed the Minimum Bond strength (NSCP 2015) about 203% to 285%. The experiments were about 1% to 3% of the results from the ANSYS Simulations with and without Salt Spray Test. Using the bio-based and epoxy coatings, normal splitting strengths were declined. However, there has no significant difference between the results. Thus, the bio-based coating materials can be used as an alternative for the epoxy coating materials and it was highly recommended for Low – Rise Building only.

Keywords: Canarium luzonicum, calcium oxide, corrosion, finite element simulations

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Authors: Muhammad A. Ado, Intan S. Ismail, Hasanah M. Ghazali, Faridah Abas

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In this study, we have investigated the phytochemical constituents of soluble fractions of dichloromethane (DCM) of methanolic leaves extract of the Callicarpa maingayi. The phytochemicals investigation has resulted in the isolation of three triterpenoids (euscaphic acid (1), arjunic acid (2), and ursolic acid (3)) together with two flavones apigenin (4) and acacetin (5)), two phytosterols (stigmasterol 3-O-β-glycopyranoside (6) and sitosterol 3-O-β-glycopyranoside (7)), and one fatty acid (n-hexacosanoic acid (8)). Six (6) compounds isolated from this species were isolated for the first time (1, 2, 3, 4, 5, and 8). Their structures were elucidated and identified by spectral methods of one and two-dimensional NMR techniques, gas chromatography-mass spectrometry, and comparison with the previously reported literature. The biological activity of three compounds (1-3) was carried out on acetylcholinesterase inhibition activity. Compound (3) was found to displayed good inhibition against AChE with an IC₅₀ value of 21.5 ± 0.022 μM.

Keywords: acetylcholinesterase, Callicarpa maingayi, euscaphic acid, ursolic acid

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Authors: Gülşah Çelik Gül, Figen Kurtuluş

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Magnesium containing boron compounds with hexagonal structure have been drawn much attention due to their superconductive nature. The main target of this work is new modified microwave oven by on our own has an ability about passing through a gas in the oven medium for attainment of oxygen-free compounds such as c-BN.  Mg containing boride was synthesized by modified-microwave method under nitrogen atmosphere using amorphous boron and magnesium source in appropriate molar ratio. Microwave oven with oxygen free environment has been modified to aimed to obtain magnesium boride without oxygen. Characterizations were done by powder X-ray diffraction (XRD), and Fourier transform infrared (FTIR) spectroscopy. Mg containing boride, generally named magnesium boride, with amorphous character without oxygen is obtained via designed microwave oven system.

Keywords: magnesium containing boron compounds, modified microwave synthesis, powder X-ray diffraction, FTIR

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Authors: Fariba Jafari, Samaneh Heydarian

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Al2(HPO4)3 was easily prepared and used as a solid acid in acetalization of carbonyl compounds at room temperature and under solvent-free conditions. The protection was done in short reaction times and in good to high isolated yields. The cheapness and availability of this reagent with easy procedure and work-up make this method attractive for the organic synthesis.

Keywords: acetalization, acid catalysis, carbonylcompounds, green condition, protection

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Authors: Iram Batool, Aamer Saeed, Irfan Zia Qureshi, Ayesha Razzaq, Saima Kalsoom

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Heterocyclic compounds analogues and their derivatives have attracted strong interest in medicinal chemistry due to their biological and pharmacological properties. A series of new thiazolopyrimidine carboxylates were conveniently synthesized by one-pot three-component reaction of ethyl acetoacetate, 2-aminothiazole and benzaldehyde substituted with electron-donating and electron-withdrawing groups in order to find some more potent antidiabetic and antibacterial drugs. The structures of synthesized compounds were characterized by elemental analysis, IR, 1H NMR, 13C NMR spectroscopy. An in vitro antidiabetic effect was evaluated in adult male BALB/c mice and antibacterial activities were tested against Micrococcus luteus, Salmonella typhimurium, Bacillus subtilis, Bordetella bronchiseptica and Escherichia coli. Some of the tested compounds proved to possess good to excellent activities more than the reference drugs. An in silico molecular docking was also performed on synthesized compounds. The current study is expected to provide useful insights into the design of antidiabetic and antibacterial drugs and understanding the mechanism by which such drugs interact with RNA and diabetes target and exert their biochemical action.

Keywords: antidiabetic, antibacterial, MOE docking, thiazolopyrimidine

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Authors: Kamrun N. Keya, Nasrin A. Kona, Ruhul A. Khan

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Bamboo fiber (BF) reinforced polypropylene (PP) based composites were fabricated by a conventional compression molding technique. In this investigation, bamboo composites were manufactured using different percentages of fiber, which were varying from 25-65% on the total weight of the composites. To fabricate the BF/PP composites untreated and treated fibers were selected. A systematic study was done to observe the physical, mechanical, and interfacial behavior of the composites. In this study, mechanical properties of the composites such as tensile, impact, and bending properties were observed precisely. Maximum tensile strength (TS) and bending strength (BS) were found for 50 wt% fiber composites, 65 MPa, and 85.5 MPa respectively, whereas the highest tensile modulus (TM) and bending modulus (BM) was examined, 5.73 GPa and 7.85 GPa respectively. The BF/PP based composites were treated with irradiated under gamma radiation (the source strength 50 kCi Cobalt-60) of various doses (i.e. 10, 20, 30, 40, 50 and 60 kGy doses). The effect of gamma radiation on the composites was also investigated, and it found that the effect of 30.0 kGy (i.e. units for radiation measurement is 'gray', kGy=kilogray) gamma dose showed better mechanical properties than other doses. After flexural testing, fracture sides of the untreated and treated both composites were studied by scanning electron microscope (SEM). SEM results of the treated BF/PP based composites showed better fiber-matrix adhesion and interfacial bonding than untreated BF/PP based composites. Water uptake and soil degradation tests of untreated and treated composites were also investigated.

Keywords: bamboo fiber, polypropylene, compression molding technique, gamma radiation, mechanical properties, scanning electron microscope

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Authors: Narendra Akhadkar, Silvestre Cano, Christophe Gourru

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Injection-molded parts are widely used in power system protection products. One of the biggest challenges in an injection molding process is shrinkage and warpage of the molded parts. All these geometrical variations may have an adverse effect on the quality of the product, functionality, cost, and time-to-market. The situation becomes more challenging in the case of intricate shapes and in mass production using multi-cavity tools. To control the effects of shrinkage and warpage, it is very important to correctly find out the input parameters that could affect the product performance. With the advances in the computer-aided engineering (CAE), different tools are available to simulate the injection molding process. For our case study, we used the MoldFlow insight tool. Our aim is to predict the spread of the functional dimensions and geometrical variations on the part due to variations in the input parameters such as material viscosity, packing pressure, mold temperature, melt temperature, and injection speed. The input parameters may vary during batch production or due to variations in the machine process settings. To perform the accurate product assembly variation simulation, the first step is to perform an individual part variation simulation to render realistic tolerance ranges. In this article, we present a method to simulate part variations coming from the input parameters variation during batch production. The method is based on computer simulations and experimental validation using the full factorial design of experiments (DoE). The robustness of the simulation model is verified through input parameter wise sensitivity analysis study performed using simulations and experiments; all the results show a very good correlation in the material flow direction. There exists a non-linear interaction between material and the input process variables. It is observed that the parameters such as packing pressure, material, and mold temperature play an important role in spread on functional dimensions and geometrical variations. This method will allow us in the future to develop accurate/realistic virtual prototypes based on trusted simulated process variation and, therefore, increase the product quality and potentially decrease the time to market.

Keywords: correlation, molding process, tolerance, sensitivity analysis, variation simulation

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Authors: Drashti G. Daraji, Rosa E. Moo-Puc, Hitesh D. Patel

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Substituted 2-Thioimidazole analogues have been synthesized and confirmed by advanced spectroscopic techniques. Among them, ten compounds have been selected and evaluated for their in vitro anti-cancer activity at the National Cancer Institute (NCI) for testing against a panel of 60 different human tumor cell lines derived from nine neoplastic cancer types. Furthermore, synthesized compounds were tested for their in vitro antiprotozoal activity, and none of them exhibited significant potency against antiprotozoans. It was observed that the tested all compounds seem effective on the UACC-62 melanoma cancer cell line as compared to other cancer cell lines and also exhibited the least potent in the Non-Small Cell Lung Cancer cell line in one-dose screening. In silico studies of these derivatives were carried out by molecular docking techniques and Absorption, Distribution, Metabolism, and Excretion (ADME) using Schrödinger software to find potent B-Raf kinase inhibitor (PDB ID: 3OG7). All the compounds have been performed for docking study; Compound D4 has a good docking score for melanoma cancer as compared with other.

Keywords: anticancer activity, cancer cell line, 2-thio imidazole, one-dose assay, molecular docking

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Authors: Akanit Pisalwadcharin, Komate Satayawut, Virachnee Lohachoompol

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Green tea, mangosteen and pomegranate contain high levels of bioactive compounds which have antioxidant effects and great potential in food applications. The aim of this study was to produce and determine catechin contents, total phenolic contents, antioxidant activity and phenolic compounds of two instant fruit green tea powders which were green tea fortified with mangosteen juice and green tea fortified with pomegranate juice. Seventy percent of hot water extract of green tea was mixed with 30% of mangosteen juice or pomegranate juice, and then spray-dried using a spray dryer. The results showed that the drying conditions optimized for the highest total phenolic contents, catechin contents and antioxidant activity of both powders were the inlet air temperature of 170°C, outlet air temperatures of 90°C and maltodextrin concentration of 30%. The instant green tea with mangosteen powder had total phenolic contents, catechin contents and antioxidant activity of 19.18 (mg gallic acid/kg), 85.44 (mg/kg) and 4,334 (µmoles TE/100 g), respectively. The instant green tea with pomegranate powder had total phenolic contents, catechin contents and antioxidant activity of 32.72 (mg gallic acid/kg), 156.36 (mg/kg) and 6,283 (µmoles TE/100 g), respectively. The phenolic compounds in instant green tea with mangosteen powder comprised of tannic acid (2,156.87 mg/kg), epigallocatechin-3-gallate (898.23 mg/kg) and rutin (13.74 mg/kg). Also, the phenolic compounds in instant green tea with pomegranate powder comprised of tannic acid (2,275.82 mg/kg), epigallocatechin-3-gallate (981.23 mg/kg), rutin (14.97 mg/kg) and i-quercetin (5.86 mg/kg).

Keywords: green tea, mangosteen, pomegranate, antioxidant activity

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Authors: Strahinja Kovačević, Sanja Podunavac-Kuzmanović, Lidija Jevrić, Milica Karadžić

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The present study is based on the quantitative structure-activity relationship (QSAR) analysis of eighteen compounds with anti-prion activity. The structures and anti-prion activities (expressed in response units, RU%) of the analyzed compounds are taken from CHEMBL database. In the first step of analysis 85 molecular descriptors were calculated and based on them the hierarchical cluster analysis (HCA) and principal component analysis (PCA) were carried out in order to detect potential significant similarities or dissimilarities among the studied compounds. The calculated molecular descriptors were physicochemical, lipophilicity and ADMET (absorption, distribution, metabolism, excretion and toxicity) descriptors. The first stage of the QSAR analysis was simple linear regression modeling. It resulted in one acceptable model that correlates Henry's law constant with RU% units. The obtained 2D-QSAR model was validated by cross-validation as an internal validation method. The validation procedure confirmed the model’s quality and therefore it can be used for prediction of anti-prion activity. The next stage of the analysis of anti-prion activity will include 3D-QSAR and molecular docking approaches in order to select the most promising compounds in treatment of prion diseases. These results are the part of the project No. 114-451-268/2016-02 financially supported by the Provincial Secretariat for Science and Technological Development of AP Vojvodina.

Keywords: anti-prion activity, chemometrics, molecular modeling, QSAR

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Authors: O. J. Jesumoroti, Faridoon, R. Klein, K. A. Iobb, D. Mnkadhla, H. C. Hoppe, P. T. Kaye

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The 1, 3-aryl diketo acids (DKA) based agents represent an important class of HIV integrase (IN) strand transfer inhibitors. In other to study the chelating role of the divalent metal ion in the inhibition of IN strand transfer, we designed and synthesized a series of 2-hydroxy-3-oxo-3-phenyl propionate derivatives with the notion that such compounds could interact with the divalent ion in the active site of IN. The synthetic sequence to the desired compounds involves the concept of Doebner knoevenagel condensation, Fischer esterification and ketohydroxylation using neuclophilic re-oxidant; compounds were characterized by their IR, IHNMR, 13CNMR, HRMS spectroscopic data and melting point determination. Also, molecular docking was employed in this study and it was revealed that there is interaction with the active site of the enzyme. However, there is disparity in the corresponding anti-HIV activity determined by the experimental bioassay. These compounds lack potency at low micromolar concentration when compared to the results of the docking studies. Nevertheless, the results of the study suggest modification of the aryl ring with one or two hydroxyl groups to improve the inhibitory activity.

Keywords: anti-HIV-1 integrase, ketohydroxylation, molecular docking, propionate derivatives

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Authors: Hadda Krarcha, S. Messaasdi

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In order to investigate Hafnium transition metal alloys HfM (M= Co, Ir, Os,Pt, Rh, Ru) phase diagrams in the region of 50/50% atomic ratio, we performed ab initio Full-Potential Linearized Augmented Plane Waves calculations of the enthalpies of formation of HfM compounds at B2 (CsCl) structure type. The obtained enthalpies of formation are discussed and compared to some of the existing models and available experimental data.

Keywords: enthalpy of formation, transition metal, binarry compunds, hafnium

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Authors: Desta Gebretekle Shiferaw, Balakrishna Kalluraya

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

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

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Authors: Ataa A. Said, Elsayed A. Abuotabl, Gehan F. Abdel Raoof, Khaled Y. Mohamed

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The aim of this study is to evaluate antihyperglycaemic and antihyperlipidemic activities of Pleiogynium timorense (DC.) Leenh (Anacardiaceae) seeds as well as to isolate and identify the bioactive compounds. Antihyperglycaemic effect was evaluated by measuring the effect of two dose levels (150 and 300 mg/kg) of 70% methanol extract of Pleiogynium timorense seeds on blood glucose level when administered 45 minutes before glucose loading. In addition, the effect of the plant extract on the lipid profile was determined by measuring serum total lipids (TL), total cholesterol (TC), triglycerides (TG), high density lipoprotein cholesterol (HDL-C) and low density lipoprotein cholesterol (LDL-C). Furthermore, the bioactive compounds were isolated and identified by chromatographic and spectrometric methods.The results showed that the methanolic extract of the seeds significantly reduced the levels of blood glucose,(TL), (TC), (TG) and (LDL-C) but no significant effect on (HDL-C) comparing with control group. Furthermore, four phenolic compound were isolated which were identified as; catechin, gallic acid, para methoxy benzaldehyde and pyrogallol which were isolated for the first time from the plant. In addition sulphur -containing compound (sulpholane) was isolated for the first time from the plant and from the family. To our knowledge, this is the first study about antihyperglycaemicand antihyperlipidemic activities of the seeds of Pleiogyniumtimorense and its bioactive compounds. So, the methanolic extract of the seeds of Pleiogynium timorense could be a step towards the development of new antihyperglycaemic and antihyperlipidemic drugs.

Keywords: antihyperglycaemic, bioactive compounds, phenolic, Pleiogynium timorense, seeds

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Authors: Asif Husain, Shah Alam Khan

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Coumarins and flavones are oxygen containing heterocyclic compounds which are present in various biologically active compounds. Both the heterocyclic rings are associated with diverse biological actions, therefore considered as an important scaffold for the design of molecules of pharmaceutical interest. Aim: To synthesize and evaluate the in vivo anti-inflammatory activity of few coumrain and flavone derivatives containing 1,4 dioxane ring system. Materials and methods: Coumarin derivatives (3a-d) were synthesized by reacting 7,8 dihydroxy coumarin (2a) and its 4-methyl derivative (2b) with epichlorohydrin/ethylene dibromide. The flavone derivatives (10a-d) were prepared by using quercetin and 3,4 dihydroxy flavones. Compounds of both the series were also evaluated for their anti-inflammatory, analgesic activity and ulcerogenicity in animal models by reported methods. Results and Discussion: The structures of all newly synthesized compounds were confirmed with the help of IR, 1H NMR, 13C NMR and Mass spectral studies. Elemental analyses data for each element analyzed (C, H, N) was found to be within acceptable range of ±0.4 %. Flavone derivatives, but in particular quercetin containing 1,4 dioxane ring system (10d) showed better anti-inflammatory and analgesic activity along with reduced gastrointestinal toxicity as compared to other synthesized compounds. The results of anti-inflammatory and analgesic activities of both the series are comparable with the positive control, diclofenac. Conclusion: Compound 10d, a quercetin derivative, emerged as a lead molecule which exhibited potent anti-inflammatory and analgesic activity with significant reduced gastric toxicity.

Keywords: analgesic, anti-inflammatory, 1, 4 dioxane, coumarin, flavone

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Authors: Sanjay Bari, Vinod Ugale, Kamalkishor Patil

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Over the past several years the emergence of micro-organisms resistant to nearly all the class of antimicrobial agents has become a serious public health concern. In the present research, we report the synthesis and in-vitro antimicrobial activity of a new series of novel quinazolino-thiadiazoles 3 (a-j). The synthesized compounds were confirmed by melting point, IR, 1H-NMR, 13C NMR and Mass spectroscopy. In general, the results of the in-vitro antibacterial activity are encouraging, as out of 10 compounds tested, Compound 3f and 3i with a 4-chloro phenyl and 4-nitro phenyl at C-2 of thiadiazolyl of quinazolino-thiadiazoles, displayed the excellent antibacterial and antifungal activities against all the tested microorganisms (Bacterial and Fungal strain) with MIC values of 62.5 μg/mL. It is worth to mention that the combination of two biologically active moieties quinazoline and thiadiazole profoundly influences the biological activity. While evaluating the antimicrobial activity, it was observed that compounds having electron withdrawing groups on thiazole has shown profound activity in comparison to compounds having electron releasing groups. As a result of this study, it can be concluded that halogen substituent on thiazole ring increases antimicrobial activity. Possible improvements in the antimicrobial activity can be further achieved by slight modifications in the substituent’s and/or additional structural activity investigations to have good antimicrobial activity.

Keywords: antifungal, antimicrobial, quinazolino-thiazoles, synthesis

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Authors: Azadeh Askarinejad, Parmida Hayati, Parham Hayati, Reza Parchami

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Curing is a very important factor in the ultimate strength and durability of roller compacted concrete pavements (RCCP). Curing involves keeping the concrete is saturated or close to saturation point. Since maintaining concrete moisture has a significant impact on its mechanical properties, permeability and durability, curing is important. The most common procedure for curing of roller compacted concrete is using a white pigmented curing compound. This method is effective, economical and fast. In the present study, different curing compounds were applied on concrete specimens and the results of their effects on the mechanical properties were compared with each other and usual methods of curing in order to select appropriate materials and methods of curing for RCCP construction.

Keywords: curing compounds, roller compacted concrete pavements, mechanical properties, durability

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Authors: Sonia Hamiche, Naima Bouzidi, Mohamed Reda Zahi, Yasmina Daghbouche, Abdelmalek Badis, Mohamed El Hattab

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This study was carried out on the brown alga Zonaria tourfortii harvested on the central coast of Algeria. The chemical study enabled the characterization of phenolic compounds, mainly acyl phloroglucinol and chromone metabolites. The study isolated a significant quantity of all-cis-5,8,11,14,17 eicosapentanoic acid (EPA). Based on a literature review, we have proposed a biosynthetic pathway leading from EPA to phenolic metabolites. Bacterial screening from the algal surface led to isolate 30 bacterial strains, including 26 Gram+ containing the Staphylococcus and Bacillus genus, and 4 Gram- containing the Acinetobacter and Enterobacteracea genus. In terms of activity profiles, strain S13 (identified as Bacillus amyloliquefaciens based on 16S rRNA technique) proved highly interesting inhibitory activities against target germs, as well as its production of diffusible and volatile compounds. Bacterial cells from the B. amyloliquefaciens S13 strain were used to recover a volatile fraction. Analysis was carried out by gas chromatography-mass spectrometry. The main volatile compounds identified were: 13-epi-manoyl oxide (29.39%), manool (17.39%), 15,16-dinorlabd-8(20)-en-13-one (13.17%), labda-8(17),13Z-dien-15-ol (9. 51%) and 3-acetoxy-13 epimanoyl oxide (5.26%) belonging to the labdane class of diterpenes, the latter having never been described in the category of microbial volatile organic compounds. Ecological aspects were discussed.

Keywords: chemical analysis, acylphloroglucinols, phenolic compounds, microbial volatiles, Zonaria tournefortii

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Authors: P. Susheela, Mary Rosaline, R. Radha

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This research was designed to determine the bioactive compounds present in the nest samples of the mud dauber wasp, Sceliophron caementarium. Insects and insect-based products have been used for the treatment of various ailments from a very long time. It has been found that all over the world including the western societies and the indigenous populations, the usage of insect-based medicine plays an important role in various healing practices and magic rituals. Studies on the therapeutic usage of insects are negligible when compared to plants, the. In the present scenario, it is important to explore bioactive compounds from natural sources rather than depending on synthetic drugs that have adverse effects on human body. Keeping this in view, an attempt was made to analyze and identify bioactive components from the nest sample of the mud dauber wasp, Sceliophron caementarium. The nests of the mud dauber wasp, Sceliophron caementarium were collected from Coimbatore, Tamil Nadu, India. The nest sample was extracted with ethanol for 6-8 hours using Soxhlet apparatus. The final residue was obtained by filtering the extract through Whatman filter paper No.41. The GCMS analysis of the nest sample was performed using Perkin Elmer Elite - 5 capillary column. The resultant compounds were compared with the database of National Institute Standard and Technology (NIST), WILEY8, FAME. The GC-MS analysis of the concentrated ethanol extract revealed the presence of eight constituents like Methylene chloride, Eicosanoic acid, 1, 1’:3’, 1’’-Terphenyl, 5'-Phenyl, Di-N-Decylsulfone, 1, 2-Bis (Trimethylsilyl) Benzene, Androstane-11, 17-Dione, 3-[(Trimethylsilyl) Oxy]-, 17-[O-(Phenylmethyl) O. Most of the identified compounds were reported as having biological activities viz. anti-inflammatory, antibacterial and antifungal properties that can be of pharmaceutical importance and further study of these isolated compounds may prove their medicinal importance in future.

Keywords: Sceliophron caementarium, Gas chromatography-mass spectrometry, ethanol extract, bioactive compounds

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Authors: Moaine Jebara, Lionel Boillereaux, Sofiane Belhabib, Michel Havet, Alain Sarda, Pierre Mousseau, Rémi Deterre

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Energy consumption efficiency is a major concern for the material processing industry such as thermoforming process and molding. Indeed, these systems should deliver the right amount of energy at the right time to the processed material. Recent technical development, as well as the particularities of the heating system dynamics, made the Model Predictive Control (MPC) one of the best candidates for thermal control of several production processes like molding and composite thermoforming to name a few. The main principle of this technique is to use a dynamic model of the process inside the controller in real time in order to anticipate the future behavior of the process which allows the current timeslot to be optimized while taking future timeslots into account. This study presents a procedure based on a predictive control that brings balance between optimality, simplicity, and flexibility of its implementation. The development of this approach is progressive starting from the case of a single zone before its extension to the multizone and/or multisource case, taking thus into account the thermal couplings between the adjacent zones. After a quadratic formulation of the MPC criterion to ensure the thermal control, the linear expression is retained in order to reduce calculation time thanks to the use of the ARMAX linear decomposition methods. The effectiveness of this approach is illustrated by experiment and simulation.

Keywords: energy efficiency, linear decomposition methods, model predictive control, mold heating systems

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Authors: Elisa K. Schoenell, Cristiano De Oliveira, Luiz R. H. Dos Santos, Alexandre Giacobbo, Andréa M. Bernardes, Marco A. S. Rodrigues

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Water is an indispensable natural resource, which must be preserved to human activities as well the ecosystems. However, the sewage discharge has been contaminating water resources. Conventional treatment, such as physicochemical treatment followed by biological processes, has not been efficient to the complete degradation of persistent organic compounds, such as medicines and hormones. Therefore, the use of advanced technologies to sewage treatment has become urgent and necessary. The aim of this study was to apply Reverse Osmosis (RO) on sewage tertiary treatment from a Waste Water Treatment Plant (WWTP) in south Brazil. It was collected 200 L of sewage pre-treated by wetland with aquatic macrophytes. The sewage was treated in a RO pilot plant, using a polyamide membrane BW30-4040 model (DOW FILMTEC), with 7.2 m² membrane area. In order to avoid damage to the equipment, this system contains a pleated polyester filter with 5 µm pore size. It was applied 8 bar until achieve 5 times of concentration, obtaining 80% of recovery of permeate, with 10 L.min-1 of concentrate flow rate. Samples of sewage pre-treated on WWTP, permeate and concentrate generated on RO was analyzed for physicochemical parameters and by gas chromatography (GC) to qualitative analysis of organic compounds. The results proved that the sewage treated on WWTP does not comply with the limit of phosphorus and nitrogen of Brazilian legislation. Besides this, it was found many organic compounds in this sewage, such as benzene, which is carcinogenic. Analyzing permeate results, it was verified that the RO as sewage tertiary treatment was efficient to remove of physicochemical parameters, achieving 100% of iron, copper, zinc and phosphorus removal, 98% of color removal, 91% of BOD and 62% of ammoniacal nitrogen. RO was capable of removing organic compounds, however, it was verified the presence of some organic compounds on de RO permeate, showing that RO did not have the capacity of removal all organic compounds of sewage. It has to be considered that permeate showed lower intensity of peaks in chromatogram in comparison to the sewage of WWTP. It is important to note that the concentrate generate on RO needs a treatment before its disposal in environment.

Keywords: organic compounds, reverse osmosis, sewage treatment, tertiary treatment

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Authors: Mustapha Mahmoud Dif, Fouzia Benali-Toumi, Mohamed Benyahia, Sofiane Bouazza, Abbes Dellal, Slimane Baha

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L. multifida is applied to treat rheumatism and cold and has hypoglycemic and anti-inflammatory properties. The present study is to optimize the extraction of phenolic compounds in Algerian Lavandula multifida. The influences of parameters including temperature (decoction and maceration) and extraction time (15min to 45 min) on the flavonoids concentration are studied. The optimal conditions are determined and the quadratic response surfaces draw from the mathematical models. Total phenols were evaluated using Folin sicaltieu methods, total flavonoids were estimated using the Tri chloral aluminum method. The maximum concentration extracted, for total flavonoids, equal to 0.043 mg/g was achieved with decoction and extraction time of 41.55 min. However, for total phenol compounds highest concentration of 0.218 mg/g, is obtained with 45 min at 49.99°C.

Keywords: L multifidi, phenolic content, optimization, time, temperature

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Authors: Gopi Kerekere Rangaraju, Madhu Puttegowda

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Natural fibres composites include coir, jute, bagasse, cotton, bamboo, and hemp. Natural fibers come from plants. These fibers contain lingo cellulose in nature. Natural fibers are eco-friendly; lightweight, strong, renewable, cheap, and biodegradable. The natural fibers can be used to reinforce both thermosetting and thermoplastic matrices. Thermosetting resins such as epoxy, polyester, polyurethane, and phenolic are commonly used composites requiring higher performance applications. They provide sufficient mechanical properties, in particular, stiffness and strength at acceptably low-price levels. Recent advances in natural fibers development are genetic engineering. The composites science offers significant opportunities for improved materials from renewable resources with enhanced support for global sustainability. Natural fibers composites are attractive to industry because of their low density and ecological advantages over conventional composites. These composites are gaining importance due to their non-carcinogenic and bio-degradable nature. Natural fibers composites are a very costeffective material, especially in building and construction, packaging, automobile and railway coach interiors, and storage devices. These composites are potential candidates for the replacement of high- cost glass fibers for low load bearing applications. Natural fibers have the advantages of low density, low cost, and biodegradability

Keywords: PMC, basalt, coir, carbon fibers

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Authors: Shahriar Ghammamy, Masomeh Shahsavary

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In this paper, the optimized geometries and frequencies of the stationary point and the minimum energy paths of C13H12F7ClN2O are calculated by using the DFT (B3LYP) methods with LANL2DZ basis sets. B3LYP/ LANL2DZ calculation results indicated that some selected bond length and bond angles values for the C13H12F7ClN2O.

Keywords: C13H12F7ClN2O, vatural bond orbital, fluorous compounds, functional calculations

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