Search results for: hemicellulose glycosidic bonds

Authors: M. Kowalik, J. Masternak, K. Kazimierczuk, O. V. Khavryuchenko, B. Kupcewicz, B. Barszcz

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Recently, the growing interest of chemists in metal-organic coordination polymers (MOCPs) is primarily derived from their intriguing structures and potential applications in catalysis, gas storage, molecular sensing, ion exchanges, nonlinear optics, luminescence, etc. Currently, we are devoting considerable effort to finding the proper method of synthesizing new coordination polymers containing S- or N-heteroaromatic carboxylates as linkers and characterizing the obtained Pb(II) compounds according to their structural diversity, luminescence, and thermal properties. The choice of Pb(II) as the central ion of MOCPs was motivated by several reasons mentioned in the literature: i) a large ionic radius allowing for a wide range of coordination numbers, ii) the stereoactivity of the 6s2 lone electron pair leading to a hemidirected or holodirected geometry, iii) a flexible coordination environment, and iv) the possibility to form secondary bonds and unusual non-covalent interactions, such as classic hydrogen bonds and π···π stacking interactions, as well as nonconventional hydrogen bonds and rarely reported tetrel bonds, Pb(lone pair)···π interactions, C–H···Pb agostic-type interactions or hydrogen bonds, and chelate ring stacking interactions. Moreover, the construction of coordination polymers requires the selection of proper ligands acting as linkers, because we are looking for materials exhibiting different network topologies and fluorescence properties, which point to potential applications. The reaction of Pb(NO₃)₂ with 1H-pyrrole-2-carboxylic acid (2prCOOH) leads to the formation of a new four-nuclear Pb(II) polymer, [Pb4(2prCOO)₈(H₂O)]ₙ, which has been characterized by CHN, FT-IR, TG, PL and single-crystal X-ray diffraction methods. In view of the primary Pb–O bonds, Pb1 and Pb2 show hemidirected pentagonal pyramidal geometries, while Pb2 and Pb4 display hemidirected octahedral geometries. The topology of the strongest Pb–O bonds was determined as the (4·8²) fes topology. Taking the secondary Pb–O bonds into account, the coordination number of Pb centres increased, Pb1 exhibited a hemidirected monocapped pentagonal pyramidal geometry, Pb2 and Pb4 exhibited a holodirected tricapped trigonal prismatic geometry, and Pb3 exhibited a holodirected bicapped trigonal prismatic geometry. Moreover, the Pb(II) lone pair stereoactivity was confirmed by DFT calculations. The 2D structure was expanded into 3D by the existence of non-covalent O/C–H···π and Pb···π interactions, which was confirmed by the Hirshfeld surface analysis. The above mentioned interactions improve the rigidity of the structure and facilitate the charge and energy transfer between metal centres, making the polymer a promising luminescent compound.

Keywords: coordination polymers, fluorescence properties, lead(II), lone electron pair stereoactivity, non-covalent interactions

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Authors: Mardiati Zain, Ryanto Khasrad, I. Elihasridas, J. Juliantoni

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The research objective was to determine the productivity of cattle fed a complete ration with ammoniated based of oil palm-frond supplemented by Rumen Microbes Growth Factor (RMGF). The research used Randomized Block Design applying 4 rations as treatment and 4 groups cattle. The treatments were: A (60% oil palm frond ammoniated + 40% concentrate + RMGF); B (50% oil palm frond ammoniated + 50% concentrate + RMGF); C (40% oil palm frond ammoniated + 60% concentrate + RMGF); and D (30% oil palm frond ammoniated + 70% concentrate + RMGF). The measured parameters were dry matter (DM) and organic matter (OM) intake, daily weight gain (DWG), feed efficiency, total digestible nutrient (TDN), and digestibility of crude protein (CP), neutral detergent fiber (NDF), acid detergent fiber (ADF), cellulose, hemicellulose. Statistical analysis showed that the treatment had no significant effect (P > 0.05) on DM intake, OM intake, daily weight gain, feed efficiency, digestibility of DM, OM, CP, TDN, NDF, hemicellulose but had a highly significant effect (P < 0.01) on digestibility of ADF and cellulose. All treatments with different ratio (oil palm frond ammoniated: concentrate : RMGF) had no different effect on cattle productivities.

Keywords: oil palm frond ammoniated, digestibility, rumen microba growth factor, Bali cattle

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Authors: Marcin Stasiulewicz, Sebastian Filipkowski, Aneta Panuszko

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Background: The hallmark of neurodegenerative diseases, including Alzheimer's and Parkinson's diseases, is an aggregation of the abnormal forms of peptides and proteins. Water is essential to functioning biomolecules, and it is one of the key factors influencing protein folding and misfolding. However, the hydration studies of proteins are complicated due to the complexity of protein systems. The use of model compounds can facilitate the interpretation of results involving larger systems. Objectives: The goal of the research was to characterize the properties of the hydration water surrounding the two three-residue K peptide fragments INS (Isoleucine - Asparagine - Serine) and NSR (Asparagine - Serine - Arginine). Methods: Fourier-transform infrared spectra of aqueous solutions of the tripeptides were recorded on Nicolet 8700 spectrometer (Thermo Electron Co.) Measurements were carried out at 25°C for varying molality of solute. To remove oscillation couplings from water spectra and, consequently, obtain narrow O-D semi-heavy water bands (HDO), the isotopic dilution method of HDO in H₂O was used. The difference spectra method allowed us to isolate the tripeptide-affected HDO spectrum. Results: The structural and energetic properties of water affected by the tripeptides were compared to the properties of pure water. The shift of the values of the gravity center of bands (related to the mean energy of water hydrogen bonds) towards lower values with respect to the ones corresponding to pure water suggests that the energy of hydrogen bonds between water molecules surrounding tripeptides is higher than in pure water. A comparison of the values of the mean oxygen-oxygen distances in water affected by tripeptides and pure water indicates that water-water hydrogen bonds are shorter in the presence of these tripeptides. The analysis of differences in oxygen-oxygen distance distributions between the tripeptide-affected water and pure water indicates that around the tripeptides, the contribution of water molecules with the mean energy of hydrogen bonds decreases, and simultaneously the contribution of strong hydrogen bonds increases. Conclusions: It was found that hydrogen bonds between water molecules in the hydration sphere of tripeptides are shorter and stronger than in pure water. It means that in the presence of the tested tripeptides, the structure of water is strengthened compared to pure water. Moreover, it has been shown that in the vicinity of the Asparagine - Serine - Arginine, water forms stronger and shorter hydrogen bonds. Acknowledgments: This work was funded by the National Science Centre, Poland (grant 2017/26/D/NZ1/00497).

Keywords: amyloids, K-peptide, hydration, FTIR spectroscopy

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Authors: Sidra Pervez, Afsheen Aman, Shah Ali Ul Qader

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The importance of attaining an optimum performance of an enzyme is often a question of devising an effective method for its immobilization. Cross-linked enzyme aggregate (CLEAs) is a new approach for immobilization of enzymes using carrier free strategy. This method is exquisitely simple (involving precipitation of the enzyme from aqueous buffer followed by cross-linking of the resulting physical aggregates of enzyme molecules) and amenable to rapid optimization. Among many industrial enzymes, amyloglucosidase is an important amylolytic enzyme that hydrolyzes alpha (1→4) and alpha (1→6) glycosidic bonds in starch molecule and produce glucose as a sole end product. Glucose liberated by amyloglucosidase can be used for the production of ethanol and glucose syrups. Besides this amyloglucosidase can be widely used in various food and pharmaceuticals industries. For production of amyloglucosidase on commercial scale, filamentous fungi of genera Aspergillus are mostly used because they secrete large amount of enzymes extracellularly. The current investigation was based on isolation and identification of filamentous fungi from genus Aspergillus for the production of amyloglucosidase in submerged fermentation and optimization of cultivation parameters for starch saccharification. Natural isolates were identified as Aspergillus niger KIBGE-IB36, Aspergillus fumigatus KIBGE-IB33, Aspergillus flavus KIBGE-IB34 and Aspergillus terreus KIBGE-IB35 on taxonomical basis and 18S rDNA analysis and their sequence were submitted to GenBank. Among them, Aspergillus fumigatus KIBGE-IB33 was selected on the basis of maximum enzyme production. After optimization of fermentation conditions enzyme was immobilized on CLEA. Different parameters were optimized for maximum immobilization of amyloglucosidase. Data of enzyme stability (thermal and Storage) and reusability suggested the applicability of immobilized amyloglucosidase for continuous saccharification of starch in industrial processes.

Keywords: aspergillus, immobilization, industrial processes, starch saccharification

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Authors: Yifan Gao

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Owing to the high breakdown field, high saturation drift velocity, 2DEG with high density and mobility and so on, AlGaN/GaN HEMTs have been widely used in high-frequency and high-power applications. To acquire a higher power often means higher breakdown voltage and higher drain current. Surface leakage current is usually the key issue affecting the breakdown voltage and power performance. In this work, we have performed in-situ N₂/NH₃ pretreatment before the passivation to suppress the surface leakage and achieve device performance enhancement. The AlGaN/GaN HEMT used in this work was grown on a 3-in. SiC substrate, whose epitaxial structure consists of a 3.5-nm GaN cap layer, a 25-nm Al₀.₂₅GaN barrier layer, a 1-nm AlN layer, a 400-nm i-GaN layer and a buffer layer. In order to analyze the mechanism for the N-based pretreatment, the details are measured by XPS analysis. It is found that the intensity of Ga-O bonds is decreasing and the intensity of Ga-N bonds is increasing, which means with the supplement of N, the dangling bonds on the surface are indeed reduced with the forming of Ga-N bonds, reducing the surface states. The surface states have a great influence on the leakage current, and improved surface states represent a better off-state of the device. After the N-based pretreatment, the breakdown voltage of the device with Lₛ𝒹=6 μm increased from 93V to 170V, which increased by 82.8%. Moreover, for HEMTs with Lₛ𝒹 of 6-μm, we can obtain a peak output power (Pout) of 12.79W/mm, power added efficiency (PAE) of 49.84% and a linear gain of 20.2 dB at 60V under 3.6GHz. Comparing the result with the reference 6-μm device, Pout is increased by 16.5%. Meanwhile, PAE and the linear gain also have a slight increase. The experimental results indicate that using N₂/NH₃ pretreatment before passivation is an attractive approach to achieving power performance enhancement.

Keywords: AlGaN/GaN HEMT, N-based pretreatment, output power, passivation

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Authors: Nicholas B. Beck, Thomas E. Albrecht-Schönzart

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High-pressure results in decreases in the bond lengths of metal-ligand bonds, which has proven to be incredibly informative in uncovering differences in bonding between lanthanide and actinide complexes. The degree of f-electron contribution to the metal ligand bonds has been observed to increase under pressure by a far greater degree in the actinides than the lanthanides, as revealed by spectroscopic studies. However, the actual changes in bond lengths have yet to be quantified, although computationally predicted. By using high-pressure crystallographic techniques, crystal structures of lanthanide complexes have been obtained at pressures up to 5 GPa for both hard and soft-donor ligands. These studies have revealed some unpredicted changes in the coordination environment as well as provided experimental support to computational results

Keywords: crystallography, high-pressure, lanthanide, materials

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Authors: Juliana V. Pereira, Adriana S. M. Batista, Jefferson P. Nascimento, Clascídia A. Furtado, Luiz O. Faria

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Exposure to ionizing radiation has been found to induce changes in poly(vinylidene fluoride) (PVDF) homopolymers. The high dose gamma irradiation process induces the formation of C=C and C=O bonds in its [CH₂-CF₂]_n main chain. The irradiation also provokes crosslinking and chain scission. All these radio-induced defects lead to changes in the PVDF crystalline structure. As a consequence, it is common to observe a decrease in the melting temperature (T_M) and melting latent heat (L_M) and some changes in its ferroelectric features. We have investigated the possibility of preparing nanocomposites of PVDF with graphene oxide (GO) through the radio-induction of molecular bonds. In this work, we discuss how the gamma radiation interacts with the nanocomposite crystalline structure.

Keywords: gamma irradiation, graphene oxide, nanocomposites, PVDF

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Authors: N. Boontian

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Biological conversion of biomass to methane has received increasing attention in recent years. Grasses have been explored for their potential anaerobic digestion to methane. In this review, extensive literature data have been tabulated and classified. The influences of several parameters on the potential of these feedstocks to produce methane are presented. Lignocellulosic biomass represents a mostly unused source for biogas and ethanol production. Many factors, including lignin content, crystallinity of cellulose, and particle size, limit the digestibility of the hemicellulose and cellulose present in the lignocellulosic biomass. Pretreatments have used to improve the digestibility of the lignocellulosic biomass. Each pretreatment has its own effects on cellulose, hemicellulose and lignin, the three main components of lignocellulosic biomass. Solid-state anaerobic digestion (SS-AD) generally occurs at solid concentrations higher than 15%. In contrast, liquid anaerobic digestion (AD) handles feedstocks with solid concentrations between 0.5% and 15%. Animal manure, sewage sludge, and food waste are generally treated by liquid AD, while organic fractions of municipal solid waste (OFMSW) and lignocellulosic biomass such as crop residues and energy crops can be processed through SS-AD. An increase in operating temperature can improve both the biogas yield and the production efficiency, other practices such as using AD digestate or leachate as an inoculant or decreasing the solid content may increase biogas yield but have negative impact on production efficiency. Focus is placed on substrate pretreatment in anaerobic digestion (AD) as a means of increasing biogas yields using today’s diversified substrate sources.

Keywords: anaerobic digestion, lignocellulosic biomass, methane production, optimization, pretreatment

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Authors: Priya Narayanan

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Despite several studies having been conducted on the highly subjective concept of place attachment in the last 60 years, there is a lack of consensus among researchers about how it can be measured empirically. Further, there is no available literature that discusses how a place can be manipulated via design and/or policy to allow people to feel/get attached to it, an aspect that seems to be the need of the hour in a world where a substantial population is living in shelter homes as war/climate/social refugees. Consequently, this paper draws from studies on place, affordance and attachment to conceptualize an objectively measurable entity in place attachment affordance by asking ‘whether and to what degree a place allows one to form attachment bonds with it’ rather than the generally asked ‘whether and to what degree one is/feels attached to a place’. Towards this, the place attachment affordance scale (PAAS) has been developed to not only quantitatively measure place attachment affordance but also act as a point of entry into a more in-depth analysis of both place policy and place properties. To illustrate the validity of the scale, the study uses PAAS to compare shelter homes for women in crisis with the homes they once lived in to glean the degree to which both places afford the formation of place attachment bonds to the residents. PAAS has also been used to compare shelter homes as places of short-/long-term residence for the residents and as places of work for the staff. Based on the results, it is suggested that place attachment and built environment researchers employ the PAAS as an objective measurement tool to better understand not only the presence or absence of attachment bonds with place but also the attributes of place that encourage or discourage the same. The study also briefly discusses the universality of the PAAS, although further fieldwork might be required to substantiate the same.

Keywords: place attachment, affordance, shelter homes, home, scale, environmental psychology

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Authors: S. L. Tulasi Devi, Shivam Azad

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The primary objective of this study is to analyze the impact of green bond issuance on the stock prices of respective Indian companies. An event study methodology has been employed to study the effect of green bond issuance. For in-depth study and analysis, this paper used different window frames, including 15-15 days, 10-10 days, 7-7days, 6-6 days, and 5-5 days. Further, for better clarity, this paper also used an uneven window period of 7-5 days. The period of study covered all the companies which issued green bonds during the period of 2017-2022; Adani Green Energy, State Bank of India, Power Finance Corporation, Jain Irrigation, and Rural Electrification Corporation, except Indian Renewable Energy Development Agency and Indian Railway Finance Corporation, because of data unavailability. The paper used all three event study methods as discussed in earlier literature; 1) constant return model, 2) market-adjusted model, and 3) capital asset pricing model. For the fruitful comparison between results, the study considered cumulative average return (CAR) and buy and hold average return (BHAR) methodology. For checking the statistical significance, a two-tailed t-statistic has been used. All the statistical calculations have been performed in Microsoft Excel 2016. The study found that all other companies have shown positive returns on the event day except for the State Bank of India. The results demonstrated that constant return model outperformed compared to the market-adjusted model and CAPM. The p-value derived from all the methods has shown an almost insignificant impact of the issuance of green bonds on the stock prices of respective companies. The overall analysis states that there’s not much improvement in the market efficiency of the Indian Stock Markets.

Keywords: green bonds, event study methodology, constant return model, market-adjusted model, CAPM

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Authors: Prima Luna, Afroditi Chatzifragkou, Dimitris Charalampopoulos

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Sorghum byproducts, namely bran, stalk, and panicle are examples of lignocellulosic biomass. These raw materials contain large amounts of polysaccharides, in particular hemicelluloses, celluloses, and lignins, which if efficiently extracted, can be utilised for the development of a range of added value products with potential applications in agriculture and food packaging sectors. The aim of this study was to characterise fractions extracted from sorghum bran and stalk with regards to their physicochemical properties that could determine their applicability as food-packaging materials. A sequential alkaline extraction was applied for the isolation of cellulosic, hemicellulosic and lignin fractions from sorghum stalk and bran. Lignin content, phenolic content and antioxidant capacity were also investigated in the case of the lignin fraction. Thermal analysis using differential scanning calorimetry (DSC) and X-Ray Diffraction (XRD) revealed that the glass transition temperature (T_g) of cellulose fraction of the stalk was ~78.33 ^oC at amorphous state (~65%) and water content of ~5%. In terms of hemicellulose, the T_g value of stalk was slightly lower compared to bran at amorphous state (~54%) and had less water content (~2%). It is evident that hemicelluloses generally showed a lower thermal stability compared to cellulose, probably due to their lack of crystallinity. Additionally, bran had higher arabinose-to-xylose ratio (0.82) than the stalk, a fact that indicated its low crystallinity. Furthermore, lignin fraction had T_g value of ~93 ^oC at amorphous state (~11%). Stalk-derived lignin fraction contained more phenolic compounds (mainly consisting of p-coumaric and ferulic acid) and had higher lignin content and antioxidant capacity compared to bran-derived lignin fraction.

Keywords: alkaline extraction, bran, cellulose, hemicellulose, lignin, stalk

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Authors: Amanda Gregorim Fernandes, Lorena Cardoso Cintra, Rosalia Santos Amorim Jesuino, Fabricia Paula De Faria, Marcio José Poças Fonseca

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Bioethanol is one of the most promising biofuels and able to replace fossil fuels and reduce its different environmental impacts and can be generated from various agroindustrial waste. The Brazil is in first place in bioethanol production to be the largest producer of sugarcane. The bagasse sugarcane (SCB) has lignocellulose which is composed of three major components: cellulose, hemicellulose and lignin. Cellulose is a homopolymer of glucose units connected by glycosidic linkages. Among all species of Penicillium, Penicillium echinulatum has been the focus of attention because they produce high quantities of cellulase and the mutant strain 9A02S1 produces higher enzyme levels compared to the wild. Among the cellulases, the cellobiohydrolases enzymes are the main components of the cellulolytic system of fungi, and are also responsible for most of the potential hydrolytic in enzyme cocktails for the industrial processing of plant biomass and several cellobiohydrolases Penicillium had higher specific activity against cellulose compared to CBH I from Trichoderma reesei. This fact makes it an interesting pattern for higher yields in the enzymatic hydrolysis, and also they are important enzymes in the hydrolysis of crystalline regions of cellulose. Therefore, finding new and more active enzymes become necessary. Meanwhile, β-glycosidases act on soluble substrates and are highly dependent on cellobiohydrolases and endoglucanases action to provide the substrate in the hydrolysis of the biomass, but the cellobiohydrolases and endoglucanases are highly dependent β-glucosidases to maintain efficient hydrolysis. Thus, there is a need to understand the structure-function relationships that govern the catalytic activity of cellulolytic enzymes to elucidate its mechanism of action and optimize its potential as industrial biocatalysts. To evaluate the enzyme β-glucosidase of Penicillium echinulatum (PeBGL1) the gene was synthesized from the assembly sequence from a library in induction conditions and then the PeBGL1 gene was cloned in the vector pPICZαA and transformed into P. pastoris GS115. After processing, the producers of PeBGL1 were analyzed for enzyme activity and protein profile where a band of approximately 100 kDa was viewed. It was also carried out the zymogram. In partial characterization it was determined optimum temperature of 50°C and optimum pH of 6,5. In addition, to increase the secreted recombinant PeBGL1 production by Pichia pastoris, three parameters of P. pastoris culture medium were analysed: methanol, nitrogen source concentrations and the inoculum size. A 23 factorial design was effective in achieving the optimum condition. Altogether, these results point to the potential application of this P. echinulatum β-glucosidase in hydrolysis of cellulose for the production of bioethanol.

Keywords: bioethanol, biotechnology, beta-glucosidase, penicillium echinulatum

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Authors: Jamilatuzzahro, Rezzy Eko Caraka

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The yield curve is the plot of the yield to maturity of zero-coupon bonds against maturity. In practice, the yield curve is not observed but must be extracted from observed bond prices for a set of (usually) incomplete maturities. There exist many methodologies and theory to analyze of yield curve. We use two methods (the Nelson-Siegel Method, the Svensson Method, and the SVR method) in order to construct and compare our zero-coupon yield curves. The objectives of this research were: (i) to study the adequacy of NSS model and SVR to Indonesian government bonds data, (ii) to choose the best optimization or estimation method for NSS model and SVR. To obtain that objective, this research was done by the following steps: data preparation, cleaning or filtering data, modeling, and model evaluation.

Keywords: support vector regression, Nelson-Siegel-Svensson, yield curve, Indonesian government

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Authors: Héctor González Espinosa, Ricardo Ivan Cordova Chávez, Alejandra Contreras Ramos, Itzia Irene Padilla Martínez, José Guadalupe Trujillo Ferrara, Marvin Antonio Soriano Ursúa

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Boronic acids are able to create diester bonds with carbohydrates because of their hydroxyl groups; in nature, there are some organoborates with these characteristics, such as the calcium fructoborate, formed by the union of two fructose molecules and a boron atom, synthesized by plants. In addition, it has been observed that, in animal cells only the compounds with cis-diol functional groups are capable of linking to boric or boronic acids. The formation of these organoboron compounds could impair the physical and chemical properties of the precursors, even their acute toxicity. In this project, two carbohydrate-derived boron-containing compounds from D-fructose and D-arabinose and phenylboronic acid are analyzed by different spectroscopy techniques such as Raman, Infrared with Fourier Transform Infrared (FT-IR), Nuclear Magnetic Resonance (NMR) and X-ray diffraction crystallography to describe their chemical characteristics. Also, an acute toxicity test was performed to determine their LD50 using the Lorke’s method. It was confirmed by multiple spectra the formation of the adducts by the generation of the diester bonds with a β-D-pyranose of fructose and arabinose. The most prominent findings were the presence of signals corresponding to the formation of new bonds, like the stretching of B-O bonds, or the absence of signals of functional groups like the hydroxyls presented in the reagents used for the synthesis of the adducts. The NMR spectra yielded information about the stereoselectivity in the synthesis reaction, observed by the interaction of the protons and their vicinal atoms in the anomeric and second position carbons; but also, the absence of a racemic mix by the finding of just one signal in the range for the anomeric carbon in the 13C NMR spectra of both adducts. The acute toxicity tests by the Lorke’s method showed that the LD50 value for both compounds is 1265 mg/kg. Those results let us to propose these adducts as highly safe agents for further biological evaluation with medical purposes.

Keywords: acute toxicity, adduct, boron, carbohydrate, diester bond

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Authors: Yuri Katz, Kun Liu, Arunram Atmacharan

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Due to illiquidity, mispricing on Credit Markets is inevitable. This creates huge challenges to banks and investors as they seek to find new ways of risk valuation and portfolio management in a post-credit crisis world. Here, we analyze the difference in behavior of the spread-to-maturity in investment and high-yield categories of US corporate bonds between 2014 and 2023. Deviation from the theoretical dependency of this measure in the universe under study allows to identify multiple cases of mispriced credit risk. Remarkably, we observe mispriced bonds in both categories of credit ratings. This identification is supported by the application of the state-of-the-art machine learning model in more than 90% of cases. Noticeably, the ML-driven model-based forecasting of a category of bond’s credit ratings demonstrate an excellent out-of-sample accuracy (AUC = 98%). We believe that these results can augment conventional valuations of credit portfolios.

Keywords: credit risk, credit ratings, bond pricing, spread-to-maturity, machine learning

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Authors: Jung-Feng Hsieh, Chu Ze Chen

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Curcumin is the main active compound of turmeric that can inhibit the activities of α-glucosidase and xanthine oxidase (XO). α-Glucosidase and XO inhibitors are widely used to treat patients with diabetes mellitus and gout, respectively; therefore, the objective of this research was to evaluate the inhibitory activities of curcumin and its analogs against α-glucosidase and XO. Our results demonstrated that CM-F had the strongest antioxidant activity with a half-maximal effective concentration (EC50) of 9.39 ± 0.16 μM, which was superior to vitamin E (EC50=17.03 ± 0.09 μM). CM-F also exhibited potent inhibitory activity against XO with an IC50 value of 6.14 ± 0.38 μM and enzyme kinetic results revealed competitive inhibition of XO. We also found that CM-1 and CM-2 inhibited α-glucosidase with IC50 values of 21.06 ± 0.92 μM and 5.95 ± 0.09 μM, respectively, and kinetic studies indicated that both CM-1 and CM-2 are mixed competitive inhibitors of α-glucosidase. Furthermore, docking simulation identified five hydrogen bonds between XO and CM-F; however, only one and two hydrogen bonds are involved in CM-1 and CM-2 binding to α-glucosidase, respectively. Accordingly, curcumin and its analogs have the potential to be used in the treatment of patients with diabetes mellitus and gout.

Keywords: curcumin, α-glucosidase, inhibitor, xanthine oxidase

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Authors: Shreya Sara Ittycheria, K. C. Sivakumar, Shijulal Nelson Sathi, Priya Srinivas

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hCG, a heterodimer composed of α and β subunits, is a peptide hormone having numerous biological functions. Although hCG is expressed by placenta during pregnancy, ectopic β-hCG secretion is observed in many non-trophoblastic tumors including that of breast. In-vitro and in-vivo studies done in the lab, have proved that BRCA1 defective cancers express β-hCG and when β-hCG is expressed or supplemented, it promotes tumor progression and exhibits resistance to carboplatin and ABT888, in such cancers but not in BRCA1 wild type cancers. In cancer cells, instead of binding to its regular receptor, LH-CGR, β-hCG binds with Transforming Growth Factor Receptor 2 (TGFβRII) and phosphorylates it resulting in faster tumor progression through the Smad signaling pathway. Targeting β-hCG could be a potential therapeutic strategy for managing BRCA1 defective cancers. Here, molecular docking and dynamic simulation studies were done to identify potential small molecule inhibitors against β-hCG as there are currently no such inhibitors reported. The binding sites of TGFβRII on β-hCG were identified from the top 10 predicted complexes from Z Dock. Virtual screening of selected commercially available small molecules from various libraries such as ZINC, NCI and Life Chemicals amounting to a total of 50,025 molecules were done. Four potential small molecule inhibitors were identified, RgcbPs-1, RgcbPs-2, RgcbPs-3 and RgcbPs-4 with binding affinities -60.778 kcal/mol, -45.447 kcal/mol, -65.2268 kcal/mol and -82.040 kcal/mol respectively. Further, 100ns Molecular Dynamics (MD) simulation showed that these molecules form stable complexes with β-hCG. RgcbPs-1 maintains hydrogen bonds with Q54, L52, Q46, C100, G36, C57, C38 residues, RgcbPs-2 maintains hydrogen bonds with A83 residue, RgcbPs-3 maintains hydrogen bonds with C57, Y58, R94, G101 residues and RgcbPs-4 maintains hydrogen bonds with G36, C38, T40, C57, D99, C100, G101 and L104 residues of β-hCG all of which coincide with the TGFβRII binding site on β-hCG. These results show that these two inhibitors could be used either singly or in combination for inhibiting β-hCG from binding to TGFβRII and thereby directly inhibiting the tumorigenesis pathway.

Keywords: β-hCG, breast cancer, dynamic simulations, molecular docking, small molecule inhibitors, virtual screening.

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Authors: S. N. Derrar, M. Sekkal-Rahal

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The Nonlinear optics (NLO) technique is widely used in the field of biological imaging. In fact, grafting biological entities with a high NLO response on tissues and cells enhances the NLO responses of these latter, and ameliorates, consequently, their biological imaging quality. In this optics, we carried out a theoretical study, in the aim of analyzing the peptide bonds created between alanine amino acid and both unnatural amino acids: L-Dopa and Azatryptophan, respectively. Ramachandran plots have been performed for these systems, and their structural parameters have been analyzed. The NLO responses of these peptides have been reported by calculating the first hyperpolarizability values of all the minima found on the plots. The use of such unnatural amino acids as endogenous probing molecules has been investigated through this study. The Density Functional Theory (DFT) has been used for structural properties, while the Second-order Møller-Plesset Perturbation Theory (MP2) has been employed for the NLO calculations.

Keywords: biological imaging, hyperpolarizability, nonlinear optics, probing molecule

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Authors: T. Yılmaz, Ş. Tavman

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In this study, optimization of ultrasound assisted extraction (UAE) of hemicellulose based polysaccharides from plant waste material has been studied. Selected material is hazelnut skin. Extraction variables for the operation are extraction time, amplitude and application temperature. Optimum conditions have been evaluated depending on responses such as amount of wet crude polysaccharide, total carbohydrate content and dried sample. Pretreated hazelnut skin powders were used for the experiments. 10 grams of samples were suspended in 100 ml water in a jacketed vessel with additional magnetic stirring. Mixture was sonicated by immersing ultrasonic probe processor. After the extraction procedures, ethanol soluble and insoluble sides were separated for further examinations. The obtained experimental data were analyzed by analysis of variance (ANOVA). Second order polynomial models were developed using multiple regression analysis. The individual and interactive effects of applied variables were evaluated by Box Behnken Design. The models developed from the experimental design were predictive and good fit with the experimental data with high correlation coefficient value (R2 more than 0.95). Extracted polysaccharides from hazelnut skin are assumed to be pectic polysaccharides according to the literature survey of Fourier Transform Spectrometry (FTIR) analysis results. No more change can be observed between spectrums of different sonication times. Application of UAE at optimized condition has an important effect on extraction of hemicellulose from plant material by satisfying partial hydrolysis to break the bounds with other components in plant cell wall material. This effect can be summarized by varied intensity of microjets and microstreaming at varied sonication conditions.

Keywords: hazelnut skin, optimization, polysaccharide, ultrasound assisted extraction

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Authors: Laura Salvia Diaz Silvarrey, Anh Phan

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Municipal Plastic Waste (MPW) comprises a mixture of thermoplastics such as high and low density polyethylene (HDPE and LDPE), polypropylene (PP), polystyrene (PS) and polyethylene terephthalate (PET). Recycling rate of these plastics is low, e.g. only 27% in 2013. The remains were incinerated or disposed in landfills. As MPW generation increases approximately 5% per annum, MPW management technologies have to be developed to comply with legislation . Pyrolysis, thermochemical decomposition, provides an excellent alternative to convert MPW into valuable resources like fuels and chemicals. Most studies on waste plastic kinetics only focused on HDPE and LDPE with a simple assumption of first order decomposition, which is not the real reaction mechanism. The aim of this study was to develop a kinetic study for each of the polymers in the MPW mixture using thermogravimetric analysis (TGA) over a range of heating rates (5, 10, 20 and 40°C/min) in N2 atmosphere and sample size of 1 – 4mm. A model-free kinetic method was applied to quantify the activation energy at each level of conversion. Kissinger–Akahira–Sunose (KAS) and Flynn–Wall–Ozawa (FWO) equations jointly with Master Plots confirmed that the activation energy was not constant along all the reaction for all the five plastic studied, showing that MPW decomposed through a complex mechanism and not by first-order kinetics. Master plots confirmed that MPW decomposed following a random scission mechanism at conversions above 40%. According to the random scission mechanism, different radicals are formed along the backbone producing the cleavage of bonds by chain scission into molecules of different lengths. The cleavage of bonds during random scission follows first-order kinetics and it is related with the conversion. When a bond is broken one part of the initial molecule becomes an unsaturated one and the other a terminal free radical. The latter can react with hydrogen from and adjacent carbon releasing another free radical and a saturated molecule or reacting with another free radical and forming an alkane. Not every time a bonds is broken a molecule is evaporated. At early stages of the reaction (conversion and temperature below 40% and 300°C), most products are not short enough to evaporate. Only at higher degrees of conversion most of cleavage of bonds releases molecules small enough to evaporate.

Keywords: kinetic, municipal plastic waste, pyrolysis, random scission

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Authors: Y. J. Chen, T. M. Yue, Z. N. Guo

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This paper reports the effects of laser energy on the characteristics of bubbles generated in the weld zone and the formation of new chemical bonds at the Polyethylene Terephthalate (PET)/Ti joint interface in laser joining of PET to Ti. The samples were produced by using different laser energies ranging from 1.5 J – 6 J in steps of 1.5 J, while all other joining parameters remained unchanged. The types of chemical bonding at the joint interface were analysed by the x-ray photoelectron spectroscopy (XPS) depth-profiling method. The results show that the characteristics of the bubbles and the thickness of the chemically bonded interface, which contains the laser generated bonds of Ti–C and Ti–O, increase markedly with increasing laser energy input. The tensile failure load of the joint depends on the combined effect of the amount and distribution of the bubbles formed and the chemical bonding intensity of the joint interface.

Keywords: laser direct joining, Ti/PET interface, laser energy, XPS depth profiling, chemical bond, tensile failure load

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Authors: Sélima Baccar, Ephraim Clark

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This paper can be considered as a new perspective to analyse credit spreads. A comprehensive empirical analysis of conditional variance of credit spreads indices is performed using various GARCH models. Based on a comparison between traditional and asymmetric GARCH models with alternative functional forms of the conditional density, we intend to identify what macroeconomic and financial factors have driven daily changes in the US Dollar credit spreads in the period from January 2011 through January 2013. The results provide a strong interdependence between credit spreads and the explanatory factors related to the conditions of interest rates, the state of the stock market, the bond market liquidity and the exchange risk. The empirical findings support the use of asymmetric GARCH models. The AGARCH and GJR models outperform the traditional GARCH in credit spreads modelling. We show, also, that the leptokurtic Student-t assumption is better than the Gaussian distribution and improves the quality of the estimates, whatever the rating or maturity.

Keywords: corporate bonds, default risk, credit spreads, asymmetric garch models, student-t distribution

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Authors: Ngoc Quang Nguyen, Daewon Sohn

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Chitosan (CS) is a natural polycationic polysaccharide and pH-sensitive polymer with incomplete deacetylation from claiming chitin. It is also a guaranteeing material in terms of pharmaceutical, chemical, and sustenance industry due to its exceptional structure (reactive –OH and –NH2 groups). In this study, a catechol-functionalized chitosan (CCS, for an eminent level for substitution) was synthesized and propelled by marine mussel cuticles in place on research those intricate connections between Fe³⁺ and catechol under acidic conditions. The ratios of catechol, chitosan and other reagents decide the structure of the hydrogel. The gel formation is then well-maintained by dual cross-linking through electrostatic interactions between Fe³⁺ and CCS and covalent catechol-coupling-based coordinate bonds. The hydrogels showed enhanced cohesiveness and shock-absorbing properties with increasing pH due to coordinate bonds inspired by mussel byssal threads. Thus, the gelation time, rheological properties, UV-vis and ¹H-Nuclear Magnetic Resonance spectroscopy, and the morphologic aspects were elucidated to describe those crosslinking components and the physical properties of the chitosan backbones and hydrogel frameworks.

Keywords: catechol, chitosan, iron ion, gelation, hydrogel

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Authors: Ellis D. Cooper

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“Circularchy” is supposed to be an adjustable formal framework with enough expressive power to articulate biological theory about Earthly Life in the sense of multi-scale biological autonomy constrained by non-equilibrium thermodynamics. “Formal framework” means specifically a multi-sorted first-order-theorywithequality (for each sort). Philosophically, such a theory is one kind of “microlect,” which means a “way of speaking” (or, more generally, a “way of behaving”) for overtly expressing a “mental model” of some “referent.” Other kinds of microlect include “natural microlect,” “diagrammatic microlect,” and “behavioral microlect,” with examples such as “political theory,” “Euclidean geometry,” and “dance choreography,” respectively. These are all describable in terms of a vocabulary conforming to grammar. As aspects of human culture, they are possibly reminiscent of Ernst Cassirer’s idea of “symbolic form;” as vocabularies, they are akin to Richard Rorty’s idea of “final vocabulary” for expressing a mental model of one’s life. A formal microlect is presented by stipulating sorts, variables, calculations, predicates, and postulates. Calculations (a.k.a., “terms”) may be composed to form more complicated calculations; predicates (a.k.a., “relations”) may be logically combined to form more complicated predicates; and statements (a.k.a., “sentences”) are grammatically correct expressions which are true or false. Conclusions are statements derived using logical rules of deduction from postulates, other assumed statements, or previously derived conclusions. A circularchy is a formal microlect constituted by two or more sub-microlects, each with its distinct stipulations of sorts, variables, calculations, predicates, and postulates. Within a sub-microlect some postulates or conclusions are equations which are statements that declare equality of specified calculations. An equational bond between an equation in one sub-microlect and an equation in either the same sub-microlect or in another sub-microlect is a predicate that declares equality of symbols occurring in a side of one equation with symbols occurring in a side of the other equation. Briefly, a circularchy is a network of equational bonds between sub-microlects. A circularchy is solvable if there exist solutions for all equations that satisfy all equational bonds. If a circularchy is not solvable, then a challenge would be to discover the obstruction to solvability and then conjecture what adjustments might remove the obstruction. Adjustment means changes in stipulated ingredients (sorts, etc.) of sub-microlects, or changes in equational bonds between sub-microlects, or introduction of new sub-microlects and new equational bonds. A circularchy is modular insofar as each sub-microlect is a node in a network of equation bonds. Solvability of a circularchy may be conjectured. Efforts to prove solvability may be thwarted by a counter-example or may lead to the construction of a solution. An automated theorem-proof assistant would likely be necessary for investigating a substantial circularchy, such as one purported to represent Earthly Life. Such investigations (chains of statements) would be concurrent with and no substitute for simulations (chains of numbers).

Keywords: autonomy, first-order theory, mathematics, thermodynamics

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Authors: Li Feng, Cheng Zhang, Chuanzhou Yuang

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Understanding the macromolecular structure of low-rank coal is very important for its gasification and liquefaction. The pyrolysis is one of the methods of analyzing the macromolecular structure of coal. The gaseous products decomposed directly by the raw lignite at 500 °C and indirectly by tar products from raw lignite pyrolysis at 500 °C were investigated and compared by thermogravimetry, gas chromatography and mass spectrum coupled instrument system (TG/GC/MS) in this paper. The results show that 52 kinds of products were found from the raw lignite and 70 kinds of products from the tar. The pyrolysis products directly from the lignite appear more monocyclic aromatic hydrocarbons and less substituent groups or branch chain, compared with the products from the tar. There is less linear chain and double bonds structure in the tar, which can be speculated that linear chain and double bonds structure took part in the generation of condensed rings and other reactions. There are more kinds of phenol and furan in the tar, which indicate that these products may be generated from the secondary reaction. The formation process of phenol, phenol naphthalene, naphthene and furan are discussed.

Keywords: composition and structure, lignite, pyrolysis of coal, tar, TG/GC/MS

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Authors: Siti Raihana Hamzah

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This paper elaborates risk shifting in debt financing system as the ultimate cause of the global financial crisis. In contrast, risk sharing in equity financing like sukuk helps the economic system to be better sustained. Nevertheless, some types of sukuk are haunted by the issue of imitation with bonds. The critics on the imitation issue not only have raised doubt on the ability of sukuk to diminish risk shifting behavior but also the ability of this Islamic financial instrument to ensure better future financial stability. Through that, this paper provides discussion on the possibility of sukuk to induce risk shifting and how equity financing may help sukuk to be free from risk shifting. This paper is important in the sense that sukuk receives a significant demand from investors throughout the world. For this instrument to be supportive in the future economic stability, the issue of imitation needs to be identified and addressed. Furthermore, critics cannot be focused on debts and its ability to gauge the financial flux but also to sukuk due to their structures similarity.

Keywords: global financial crisis, debt, risk-shifting, risk sharing, equity, sukuk, bonds

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Authors: Ali Arabkheradmand, Enayat A. Shabani, Shabnam Ranjbar Nikkhoo

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Historical and ancestral bonds of the countries in the Middle East have led to similarities in culture and context of their societies. In addition, economic resources, such as the oil industry, have generally been an integrative point in the region. Higher education of a country is influenced by different national and international factors and regarding the mentioned bonds, it is inviting to study the development of the countries of the Middle East in higher education and draw some practical implications which can be used in the educational policy-making of the region. This review includes a data analysis on the population of international students in the countries of the Middle East. As its second objective, a review study on the successful countries, that is those which host the highest number of international students and the strategies they have developed to reach this state among the countries of the region has been conducted. Suggestions are made as to the strategies in higher education systems of these countries which could prove useful and practical in the development of internationalization of higher education in the region, specifically with regard to the recruitment of international students.

Keywords: internationalization of higher education, international student recruitment, Middle East countries, educational policy making

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Authors: Fengmei Li, Li Xu, Guoliang Xia

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Lysozyme is a catalytic enzyme that performs bacterial cell lysis by cleaving the β-1,4-glycosidic bond between N-acetylmuramic acid and N-acetylglucosamine of peptidoglycan in cell walls. In the present study, an invertebrate-type (i-type) lysozyme gene was cloned from Chinese mitten crab Eriocheir sinensis (designated as EsLysozyme) based on PCR-based rapid amplification of cDNA ends (RACE) technology. The full-length cDNA of EsLysozyme was of 831 bp. SMART and SIGNALP 3.0 program analysis revealed that EsLysozyme contained a signal peptide and a destabilase domain. The five amino acid residues (Tyr63, Trp64, Tyr91, His110, Pro114) and the conserved motif GSLSCG(P/Y)FQI and CL(E/L/R/H)C(I/M)C in i-type lysozymes were also found in EsLysozyme. The high similarity of EsLysozyme with L. vannamei lysozymes and phylogenetic analysis suggested that EsLysozyme should be a new member of i-type lysozyme family.

Keywords: i-type lysozyme, Eriocheir sinensis, cloning, characterization

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Authors: M. N. Nwodo, Y. P. Cheng, N. H. Minh

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In the process of recovering oil in weak sandstone formations, the strength of sandstones around the wellbore is weakened due to the increase of effective stress/load from the completion activities around the cavity. The weakened and de-bonded sandstone may be eroded away by the produced fluid, which is termed sand production. It is one of the major trending subjects in the petroleum industry because of its significant negative impacts, as well as some observed positive impacts. For efficient sand management therefore, there has been need for a reliable study tool to understand the mechanism of sanding. One method of studying sand production is the use of the widely recognized Discrete Element Method (DEM), Particle Flow Code (PFC3D) which represents sands as granular individual elements bonded together at contact points. However, there is limited knowledge of the particle-scale behavior of the weak sandstone, and the parameters that affect sanding. This paper aims to investigate the reliability of using PFC3D and a simple Darcy flow in understanding the sand production behavior of a weak sandstone. An isotropic tri-axial test on a weak oil sandstone sample was first simulated at a confining stress of 1MPa to calibrate and validate the parallel bond models of PFC3D using a 10m height and 10m diameter solid cylindrical model. The effect of the confining stress on the number of bonds failure was studied using this cylindrical model. With the calibrated data and sample material properties obtained from the tri-axial test, simulations without and with fluid flow were carried out to check on the effect of Darcy flow on bonds failure using the same model geometry. The fluid flow network comprised of every four particles connected with tetrahedral flow pipes with a central pore or flow domain. Parametric studies included the effects of confining stress, and fluid pressure; as well as validating flow rate – permeability relationship to verify Darcy’s fluid flow law. The effect of model size scaling on sanding was also investigated using 4m height, 2m diameter model. The parallel bond model successfully calibrated the sample’s strength of 4.4MPa, showing a sharp peak strength before strain-softening, similar to the behavior of real cemented sandstones. There seems to be an exponential increasing relationship for the bigger model, but a curvilinear shape for the smaller model. The presence of the Darcy flow induced tensile forces and increased the number of broken bonds. For the parametric studies, flow rate has a linear relationship with permeability at constant pressure head. The higher the fluid flow pressure, the higher the number of broken bonds/sanding. The DEM PFC3D is a promising tool to studying the micromechanical behavior of cemented sandstones.

Keywords: discrete element method, fluid flow, parametric study, sand production/bonds failure

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Authors: Sorin Muraru

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Computational generation of carbon nanostructures is still a very demanding process. This work provides an alternative to manual molecular modeling through an algorithm meant to automate the design of such structures. Specifically, carbon nanochimneys are obtained through the bonding of a carbon nanotube with the smaller edge of an open carbon nanocone. The methods of connection rely on mathematical, geometrical and chemical properties. Non-hexagonal rings are used in order to perform the correct bonding of dangling bonds. Once obtained, they are useful for thermal transport, gas storage or other applications such as gas separation. The carbon nanochimneys are meant to produce a less steep connection between structures such as the carbon nanotube and graphene sheet, as in the pillared graphene, but can also provide functionality on its own. The method relies on connecting dangling bonds at the edges of the two carbon nanostructures, employing the use of two different types of auxiliary structures on a case-by-case basis. The code is implemented in Python 3.7 and generates an output file in the .pdb format containing all the system’s coordinates. Acknowledgment: This work was supported by a grant of the Executive Agency for Higher Education, Research, Development and innovation funding (UEFISCDI), project number PN-III-P1-1.1-TE-2016-24-2, contract TE 122/2018.

Keywords: carbon nanochimneys, computational, carbon nanotube, carbon nanocone, molecular modeling, carbon nanostructures

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