Search results for: inorganic molecular crystals

Authors: Seyedeh Pardis Hosseini

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With increased levels of clean and affordable water scarcity crises in many countries, wastewater treatment has been chosen as a viable method to produce freshwater for various consumptions. Even though reverse osmosis dominates the wastewater treatment market, forward osmosis (FO) processes have significant advantages, such as potentially using a renewable and low-grade energy source and improving water quality. FO is an osmotically driven membrane process that uses a high concentrated draw solution and a relatively low concentrated feed solution across a semi-permeable membrane. Among many novel FO membranes that have been introduced over the past decades, polybenzimidazole (PBI) membranes, a class of aromatic heterocyclic-based polymers, have shown high thermal and chemical stability because of their unique chemical structure. However, the studies reviewed indicate that the hydrophilicity of PBI membranes is comparatively low. Hence, there is an urgent need to develop novel FO membranes with modified PBI polymers to promote hydrophilicity. A few studies have been undertaken to improve the PBI hydrophilicity by fabricating mixed matrix polymeric membranes and surface modification. Thereby, in this study, two different sulfonated polybenzimidazole (SPBI) polymers with the same backbone but different functional groups, namely arylsulfonate PBI (PBI-AS) and propylsulfonate PBI (PBI-PS), are introduced as FO membranes and studied via the molecular dynamics (MD) simulation method. The FO simulation box consists of three distinct regions: a saltwater region, a membrane region, and a pure-water region. The pure-water region is situated at the upper part of the simulation box, while the saltwater region, which contains an aqueous salt solution of Na+ and Cl− ions along with water molecules, occupies the lower part of the simulation box. Specifically, the saltwater region includes 710 water molecules and 24 Na+ and 24 Cl− ions, resulting in a combined concentration of 10 weight percent (wt%). The pure-water region comprises 788 water molecules. Both the saltwater and pure-water regions have a density of 1.0 g/cm³. The membrane region, positioned between the saltwater and pure-water regions, is constructed from three types of polymers: PBI, PBI-AS, and PBI-PS, each consisting of three polymer chains with 30 monomers per chain. The structural and thermophysical properties of the polymers, water molecules, and Na+ and Cl− ions were analyzed using the COMPASS forcefield. All simulations were conducted using the BIOVIA Materials Studio 2020 software. By monitoring the variation in the number of water molecules over the simulation time within the saltwater region, the water permeability of the polymer membranes was calculated and subsequently compared. The results indicated that SPBI polymers exhibited higher water permeability compared to PBI polymers. This enhanced permeability can be attributed to the structural and compositional differences between SPBI and PBI polymers, which likely facilitate more efficient water transport through the membrane. Consequently, the adoption of SPBI polymers in the FO process is anticipated to result in significantly improved performance. This improvement could lead to higher water flux rates, better salt rejection, and overall more efficient use of resources in desalination and water purification applications.

Keywords: forward osmosis, molecular dynamics simulation, sulfonated polybenzimidazole, water permeability

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Authors: Fatimah Alhomaid

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The present study was planned to investigate the role of molecular changes and immunohistochemical in early detection of colon cancer in Saudi patients. Our results were carried out on 48 patients colon cancer. We obtained our data from laboratory in King Khalid university hospital. The specimens were taken (48) patients with colon cancer 34 male and 14 female and 2 control. The average age of varied from 37-85 years. The tumor was diagnosed as I in tow patients (male and female) and grade 2 in 42 patients (29 male and 13 female) while the grade 3 in 4 patients (all males). The specimens were processed for haematoxylin and eosin staining , immunohistochemical technique and flow cytometry analysis. Our study noted that most patients had adenocarcinoma which characterized by presence of signet-ring cells were very clear in advanced patients of adenocarcinoma. Our sections in adenocarcinoma in grade 2 and stage 3 had an increase in signet ring cells,an increase in the acini of glands and an increase in number of lymphocytes which spread to the muscularis layer. With advancing the disease, there were haemorge in blood and increase in lymphocytes and increase number of nuclei in the tubular glands. Our study was carried on 48 patients, immunohistochemical diagnosis (CK20,PCNA,P53) and the analysis of DNA content by flow cytometry technique. Our study indicated that the presence of correlation between the immunohistochemical analysis for P53 and the grades. The reaction of P53 appeared as strong in nucleus in grades &stage 3 and appeared in other sections as dark brown pigment. Our study indicated that the absence of correlation between the immunohistochemical analysis for pcan and the grades. In our sections, there were strong reactions in the more 80% of nuclei in grade 1& stage 2. Our study indicated that the presence of correlation between the immunohistochemical analysis for CK20 and the grades. Our results indicated the presence of positive reaction in cytoplasm varied from weak to moderate in grade 3 & stage 4. Concerning the Flow cytometry technique our results indicated that the presence of correlation between the DNA and different stages of colon cancer.

Keywords: DNA-CK20, PCNA, P53, colon cancer

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Authors: Parvaneh Mahmoudi, Ahmad Moeni, Seyed Mojtaba Khayam Nekoei, Mohsen Mardi, Mehrshad Zeinolabedini, Ghasem Hosseini Salekdeh

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Saffron (Crocus sativus L.) is one of the most important spice and medicinal plants. The three-branch style of C. sativus flowers are the most important economic part of the plant and known as saffron, which has several medicinal properties. Despite the economic and biological significance of this plant, knowledge about its molecular characteristics is very limited. In the present study, we, for the first time, constructed a comprehensive dataset for C. sativus stigma through de novo transcriptome sequencing. We performed de novo transcriptome sequencing of C. sativus stigma using the Illumina paired-end sequencing technology. A total of 52075128 reads were generated and assembled into 118075 unigenes, with an average length of 629 bp and an N50 of 951 bp. A total of 66171unigenes were identified, among them, 66171 (56%) were annotated in the non-redundant National Center for Biotechnology Information (NCBI) database, 30938 (26%) were annotated in the Swiss-Prot database, 10273 (8.7%) unigenes were mapped to 141 Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway database, while 52560 (44%) and 40756 (34%) unigenes were assigned to Gen Ontology (GO) categories and Eukaryotic Orthologous Groups of proteins (KOG), respectively. In addition, 65 candidate genes involved in three stages of crocin biosynthesis were identified. Finally, transcriptome sequencing of saffron stigma was used to identify 6779 potential microsatellites (SSRs) molecular markers. High-throughput de novo transcriptome sequencing provided a valuable resource of transcript sequences of C. sativus in public databases. In addition, most of candidate genes potentially involved in crocin biosynthesis were identified which could be further utilized in functional genomics studies. Furthermore, numerous obtained SSRs might contribute to address open questions about the origin of this amphiploid spices with probable little genetic diversity.

Keywords: saffron, transcriptome, NGS, bioinformatic

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Authors: Tariq Ahmad Dar, Moinuddin, M. Masroor A. Khan

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There is considerable need in enhancing the content and yield of active constituents of medicinal plants keeping in view their massive demand worldwide. Different strategies have been employed to enhance the active constituents of medicinal plants and the use of phytohormones has been proved effective in this regard. Gamma-irradiated Sodium alginate (ISA) is known to elicit an array of plant defense responses and biological activities in plants. Considering the medicinal importance, a pot experiment was conducted to explore the effect of ISA and phosphorus on growth, yield and quality of fenugreek (Trigonella foenum-graecum L.). ISA spray treatments (0, 40, 80 and 120 mg L-1) were applied alone and in combination with 40 kg P ha-1 (P40). Crop performance was assessed in terms of plant growth characteristics, physiological attributes, seed yield and the content of seed trigonelline. Of the ten-treatments, P40 + 80 mg L−1 of ISA proved the best. The results showed that foliar spray of ISA alone or in combination with P40 augmented the plant vegetative growth, enzymatic activities, trigonelline content, trigonelline yield and economic yield of fenugreek. Application of 80 mg L−1 of ISA applied with P40 gave the best results for almost all the parameters studied compared to control or to 80 mg L−1 of ISA applied alone. This treatment increased the total content of chlorophyll, carotenoids, leaf -N, -P and -K and trigonelline compared to the control by 24.85 and 27.40%, 15 and 23.52%, 18.70 and 16.84%, 15.88 and 18.92%, 12 and 14.44%, at 60 and 90 DAS respectively. The combined application of 80 mg L−1 of ISA along with P40 resulted in the maximum increase in seed yield, trigonelline content and trigonelline yield by146, 34 and 232.41%, respectively, over the control. Gel permeation chromatography revealed the formation of low molecular weight fractions in ISA samples, containing even less than 20,000 molecular weight oligomers, which might be responsible for plant growth promotion in this study. Trigonelline content was determined by reverse phase high performance liquid chromatography (HPLC) with C-18 column.

Keywords: gamma-irradiated sodium alginate, phosphorus, gel permeation chromatography, HPLC, trigonelline content, yield

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Authors: Arias M. L., D’Adamo J., Novosad M. N., Raffo P. A., Burbridge H. P., Artana G.

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Shale oils are highly paraffinic and, consequently, can create wax deposits that foul pipelines during transportation. Several factors must be considered when designing pipelines or treatment programs that prevents wax deposition: including chemical species in crude oils, flowrates, pipes diameters and temperature. This paper describes the wax deposition study carried out within the framework of Y-TEC's flow assurance projects, as part of the process to achieve a better understanding on wax deposition issues. Laboratory experiments were performed on a medium size, 1 inch diameter, wax deposition loop of 15 mts long equipped with a solid detector system, online microscope to visualize crystals, temperature and pressure sensors along the loop pipe. A baseline test was performed with diesel with no paraffin or additive content. Tests were undertaken with different temperatures of circulating and cooling fluid at different flow conditions. Then, a solution formed with a paraffin added to the diesel was considered. Tests varying flowrate and cooling rate were again run. Viscosity, density, WAT (Wax Appearance Temperature) with DSC (Differential Scanning Calorimetry), pour point and cold finger measurements were carried out to determine physical properties of the working fluids. The results obtained in the loop were analyzed through momentum balance and heat transfer models. To determine possible paraffin deposition scenarios temperature and pressure loop output signals were studied. They were compared with WAT static laboratory methods. Finally, we scrutinized the effect of adding a chemical inhibitor to the working fluid on the dynamics of the process of wax deposition in the loop.

Keywords: paraffin desposition, flow assurance, chemical inhibitors, flow loop

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Authors: Adnan Lanjawi

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This paper is carried out to investigate the management of hazardous waste in the chemistry section which belongs to Dubai Police forensic laboratory. The chemicals are the main contributor toward the accumulation of hazardous waste in the section. This is due to the requirement to use it in analysis, such as of explosives, drugs, inorganic and fire debris cases. This leads to negative effects on the environment and to the employees’ health and safety. The research investigates the quantity of chemicals there, the labels, the storage room and equipment used. The target is to reduce the need for disposal by looking at alternative options, such as elimination, substitution and recycling. The data was collected by interviewing the top managers there who have been working in the lab more than 20 years. Also, data was collected by observing employees and how they carry out experiments. Therefore, a survey was made to assess their knowledge about the hazardous waste. The management of hazardous chemicals in the chemistry section needs to be improved. The main findings illustrate that about 110 bottles of reference substances were going to be disposed of in 2014. These bottles were bought for about 100,000 UAE Dirhams (£17,600). This means that the management of substances purchase is not organised. There is no categorisation programme in place, which makes the waste control very difficult. In addition, the findings show that chemical are segregated according to alphabetical order, whereas the efficient way is to separate them according to their nature and property. In addition, the research suggested technology and experiments to follow to reduce the need for using solvents and chemicals in the sample preparation.

Keywords: control, hazard, laboratories, waste,

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Authors: Xin Zhao

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3D printing is used in creating bone grafts of various architectures by printing materials in a layer-by-layer manner. Traditionally, to make materials printable, heating up or dissolving materials in organic solvents have been used, compromising their capability in loading biomolecules. Photocrosslinkable materials which are initially liquid and printable, and solidified upon light exposure are therefore developed. However, the existing photocrosslinkable materials are either too soft to bear load or non-degradable with potential long-term biocompatibility problems. Here, photocrosslinkable nanocomposite ink is developed composed of poly (lactide-co-propylene glycol-co-lactide) dimethacrylate (PmLnDMA) and hydroxyethyl methacrylate-functionalized hydroxyapatite nanoparticles (nHAMA) mimicking the hairy setae of gecko that can strongly interact with its surroundings to bear high load. Incorporation of nHAMA into PmLnDMA endows the nanocomposite ink with several advantages in (1) improved organic/inorganic interfacial compatibility to increase mechanical strength, (2) readily modulated rheological behaviors, wettability, and biodegradation, (3) enhanced osteoconductivity and osteoinductivity. Moreover, the ink can be rapidly crosslinked upon light exposure, load, and long-term release growth factors, and be printed into 3D bone scaffolds of various shapes and structures according to the patients’ needs. Altogether, this innovation will benefit patients all over the world who suffer from bone fractures, tumors, infections.

Keywords: photocrosslinkable nanocomposite, 3D printing, bone ink, personalized medicine

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Authors: Mervat Kassem, Nourhan Fanaki, F. Dabbous, Hamida Abou-Shleib, Y. R. Abdel-Fattah

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With increasing environmental awareness and emphasis on a sustainable society in harmony with the global environment, biosurfactants are gaining prominence and have already taken over for a number of important industrial uses. They are produced by living organisms, for examples Pseudomonas aeruginosa which produces rhamnolipids, Candida (formerly Torulopsis) bombicola, which produces high yields of sophorolipids from vegetable oils and sugars and Bacillus subtilis which produces a lipopeptide called surfactin. The main goal of this work was to optimize biosurfactants production by an environmental Gram positive isolate for large scale production with maximum yield and low cost. After molecular characterization, phylogenetic tree was constructed where it was found to be B. subtilis, which close matches to B. subtilis subsp. subtilis strain CICC 10260. For optimizing its biosurfactants production, sequential statistical design using Plackett-Burman and response surface methodology, was applied where 11 variables were screened. When analyzing the regression coefficients for the 11 variables, pH, glucose, glycerol, yeast extract, ammonium chloride and ammonium nitrate were found to have a positive effect on the biosurfactants production. Ammonium nitrate, pH and glucose were further studied as significant independent variables for Box-Behnken design and their optimal levels were estimated and were found to be 7.328 pH value, 3 g% glucose and 0.21g % ammonium nitrate yielding high biosurfactants concentration that reduced the surface tension of the culture medium from 72 to 18.16 mN/m. Next, kinetics of cell growth and biosurfactants production by the tested B. subtilis isolate, in bioreactor was compared with that of shake flask where the maximum growth and specific growth (µ) in the bioreactor was higher by about 25 and 53%, respectively, than in shake flask experiment, while the biosurfactants production kinetics was almost the same in both shake flask and bioreactor experiments.

Keywords: biosurfactants, B. subtilis, molecular identification, phylogenetic trees, Plackett-Burman design, Box-Behnken design, 16S rRNA

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Authors: César Oliveira, Ana M. S. Bettencourt, Luciano Vilas Boas, Luís Gonçalves, Carlo Bottaini

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Funerary megalithic monuments are probably under the most remarkable remains of the Neolithic period of western Europe. Some monuments are well known for their paintings, sometimes associated with engraved motifs, giving the funerary crypts a character of great symbolic value. The engraved and painted motifs, the colors used in the paintings, and the offerings associated with the deposited corpses are archaeological data that, being part of the funeral rites, also reveal the ideological world of these communities and their way of interacting with the world. In this sense, the choice of colors to be used in the paintings, the pigments collected, and the proceeds for making the paints would also be significant performances. The present study will focus on the characterization of painted art from megalithic monuments located in different areas of North-Western Portugal (coastal and inland). The colorant composition of megalithic barrows decorated with rock art motifs was studied using a multi-analytical approach (XRD, SEM-EDS, FTIR, and GC-MS), allowing the characterization of the painting techniques, pigments, and the organic compounds used as binders. Some analyses revealed that the pigments used for painting were produced using a collection of mined or quarried organic and inorganic substances. The results will be analyzed from the perspective of contingencies and regularity among the different case studies in order to interpret more or less standardized behaviors.

Keywords: funerary megalithic monuments, painting motifs, archaeometrical studies, Northwest Iberia, behaviors

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Authors: Sumbul Farhat, Pratyay Vaibhav, Sarah Jain, Kapinder Kumar, Archna Kumar

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The Diamondback Moth, Plutella xylostella (Linnaeus), is a major pest of cole crops that causes approximately 50% loss in global production. The utilization of inorganic pesticides is reflected in the development of resistance to this pest. Thus, there is a great need for an eco-friendly, sustainable strategy for the control of this pest. Although this pest, several natural enemies are reported worldwide, none of them can control it efficiently. Therefore, a proposed study is planned to understand the Volatile Organic Compounds (VOCs) mediated signaling interaction mechanism of the plant, pest, and natural enemy. For VOCs collection during different deployment stages of Cabbage POI, Green Ball, Pusa Cabbage, Cabbage Local, Snowball 16, Kanchan Plus, Pusa Meghna, Farm Sona Hybrid F1, and Samridhi F1 Hybrid, the Solid-phase microextraction (SPME) method was employed. Characterization of VOCs was conducted by Gas Chromatography-Mass Spectrometry (GC-MS). The impact of collected VOCs was assessed through Y-Tube Bioassays. The results indicate that the Cabbage variety Green Ball shows maximum repellency for P. xylostella (-100%). The cues present in this variety may be exploited for efficient management of P. xylostella in the cole crop ecosystem.

Keywords: Plutella xylostella, cole crops, volatile organic compounds, GC-MS, Green Ball

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Authors: Kevin A. Droguett, Edwin G. Pérez, Denis Fuentealba, Margarita E. Aliaga, Angélica M. Fierro

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Supramolecular chemistry is a field of growing interest. Moreover, studying the formation of host-guest complexes between macrocycles and dyes is highly attractive due to their potential applications. Examples of the above are drug delivery, catalytic process, and sensing, among others. There are different dyes of interest in the literature; one example is the quinolinone derivatives. Those molecules have good optical properties and chemical and thermal stability, making them suitable for developing fluorescent probes. Secondly, several macrocycles can be seen in the literature. One example is the cucurbiturils. This water-soluble macromolecule family has a hydrophobic cavity and two identical carbonyl portals. Additionally, the thermodynamic analysis of those supramolecular systems could help understand the affinity between the host and guest, their interaction, and the main stabilization energy of the complex. In this work, two 7-(diethylamino) quinoline-2 (1H)-one derivative (QD1-2) and their interaction with cucurbit[7]uril (CB[7]) were studied from an experimental and in-silico point of view. For the experimental section, the complexes showed a 1:1 stoichiometry by HRMS-ESI and isothermal titration calorimetry (ITC). The inclusion of the derivatives on the macrocycle lends to an upward shift in the fluorescence intensity, and the pKa value of QD1-2 exhibits almost no variation after the formation of the complex. The thermodynamics of the inclusion complexes was investigated using ITC; the results demonstrate a non-classical hydrophobic effect with a minimum contribution from the entropy term and a constant binding on the order of 106 for both ligands. Additionally, dynamic molecular studies were carried out during 300 ns in an explicit solvent at NTP conditions. Our finding shows that the complex remains stable during the simulation (RMSD ~1 Å), and hydrogen bonds contribute to the stabilization of the systems. Finally, thermodynamic parameters from MMPBSA calculations were obtained to generate new computational insights to compare with experimental results.

Keywords: host-guest complexes, molecular dynamics, quinolin-2(1H)-one derivatives dyes, thermodynamics

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Authors: Alparslan A. Balta, Hilmi Yurdakul, Orkun Tunckan, Servet Turan, Arife Yurdakul

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Si2N2O (Sinoite) is an inorganic-based oxynitride material that reveals promising phosphor candidates for white light-emitting diodes (WLEDs). However, there is now limited knowledge to explain the synthesis of Si2N2O for this purpose. Here, to the best of authors’ knowledge, we report the first time the production of Si2N2O based phosphors by CeO2, SiO2, Si3N4 from main starting powders, and Li2O sintering additive through spark plasma sintering (SPS) route. The processing parameters, e.g., pressure, temperature, and sintering time, were optimized to reach the monophase Si2N2O containing samples. The lattice parameter, crystallite size, and amount of formation phases were characterized in detail by X-ray diffraction (XRD). Grain morphology, particle size, and distribution were analyzed by scanning and transmission electron microscopes (SEM and TEM). Cathodoluminescence (CL) in SEM and photoluminescence (PL) analyses were conducted on the samples to determine the excitation, and emission characteristics of Ce3+ activated Si2N2O. Results showed that the Si2N2O phase in a maximum 90% ratio was obtained by sintering for 15 minutes at 1650oC under 30 MPa pressure. Based on the SEM-CL and PL measurements, Ce3+: Si2N2O phosphor shows a broad emission summit between 400-700 nm that corresponds to white light. The present research was supported by TUBITAK under project number 217M667.

Keywords: cerium, oxynitride, phosphors, sinoite, Si₂N₂O

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Authors: Bertilia L. Bartley, Ledjane S. Barreto

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As a preliminary investigation on the control of microcracking in composite cement pastes, this study explores and compares the compatibility of Tetraethyl Orthosilicate (TEOS), Ethylene Glycol (EG) and Silicone Resin (SIL) in cement pastes cured at high temperature. Pastes were prepared by incorporating ordinary Portland cement (OPC) into an additive solution, using a solution/cement ratio of 0.45. Specimens were molded for 24h at 21 ± 2°C, then cured in deionized water for another 24h at 74 ± 1°C. TEOS and EG influence on fresh paste properties were similar to the reference OPC paste yet disintegration was observed in EG and SIL specimens after the first 12h of curing. X-Ray Diffraction analysis (XRD) coupled with thermogravimetric analysis (TGA/DTG) verified that SIL addition impedes portlandite formation significantly. Backscatter Scanning Electron Microscopy (SEM) techniques were therefore performed on selected areas of each sample to investigate the morphology of the hydration products detected. Various morphologies of portlandite crystals were observed in pastes with EG and TEOS addition, as well as dense morphologies of calcium silicate hydrate (C-S-H) gel and fibers, and ettringite needles. However, the formation of portlandite aggregate and clusters of C-S-H was highly favored by TEOS addition. Furthermore, the microstructural details of composite pastes were clearly visible at low magnifications i.e. 500x, as compared to the OPC paste. The results demonstrate accelerated hydration within composite pastes, a uniform distribution of hydration products, as well as an adhesive interaction with the products and polymer additive. Overall, TEOS demonstrated the most favorable influence, which indicates the potential of TEOS as a compatible polymer additive within the cement system at high temperature.

Keywords: accelerated curing, cement/polymer composite, hydration, microstructural properties, morphology, portlandite, scanning electron microscopy (sem)

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Authors: Qin Yang, Fan Zhang, Juan Du, Chongkui Sun, Krishna Kota, Yun-Ling Zheng

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Telomeres are specialized structures at chromosome ends consisting of tandem repetitive DNA sequences [(TTAGGG)n in humans] and associated proteins, which are necessary for telomere function. Telomere lengths are tightly regulated within a narrow range in normal human somatic cells, the basis of cellular senescence and aging. Previous studies have extensively focused on how short telomeres are extended and have demonstrated that telomerase plays a central role in telomere maintenance through elongating the short telomeres. However, the molecular mechanisms of regulating excessively long telomeres are unknown. Here, we found that telomerase enzymatic component hTERT plays a dual role in the regulation of telomeres length. We analyzed single telomere alterations at each chromosomal end led to the discoveries that hTERT shortens excessively long telomeres and elongates short telomeres simultaneously, thus maintaining the optimal telomere length at each chromosomal end for an efficient protection. The hTERT-mediated telomere shortening removes large segments of telomere DNA rapidly without inducing telomere dysfunction foci or affecting cell proliferation, thus it is mechanistically distinct from rapid telomere deletion. We found that expression of hTERT generates telomeric circular DNA, suggesting that telomere homologous recombination may be involved in this telomere shortening process. Moreover, the hTERT-mediated telomere shortening is required its enzymatic activity, but telomerase RNA component hTR is not involved in it. Furthermore, shelterin protein TPP1 interacts with hTERT and recruits it on telomeres to mediate telomere shortening. In addition, telomere-associated proteins, DKC1 and TCAB1 also play roles in this process. This novel hTERT-mediated telomere shortening mechanism not only exists in cancer cells, but also in primary human cells. Thus, the hTERT-mediated telomere shortening is expected to shift the paradigm on current molecular models of telomere length maintenance, with wide-reaching consequences in cancer and aging fields.

Keywords: aging, hTERT, telomerase, telomeres, human cells

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Authors: Oleg Reva, Ilya Korotetskiy, Marina Lankina, Murat Kulmanov, Aleksandr Ilin

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Molecular docking approaches are widely used for design of new antibiotics and modeling of antibacterial activities of numerous ligands which bind specifically to active centers of indispensable enzymes and/or key signaling proteins of pathogens. Widespread drug resistance among pathogenic microorganisms calls for development of new antibiotics specifically targeting important metabolic and information pathways. A generally recognized problem is that almost all molecular targets have been identified already and it is getting more and more difficult to design innovative antibacterial compounds to combat the drug resistance. A promising way to overcome the drug resistance problem is an induction of reversion of drug resistance by supplementary medicines to improve the efficacy of the conventional antibiotics. In contrast to well established computer-based drug design, modeling of drug resistance reversion still is in its infancy. In this work, we proposed an approach to identification of compensatory genetic variants reducing the fitness cost associated with the acquisition of drug resistance by pathogenic bacteria. The approach was based on an analysis of the population genetic of Mycobacterium tuberculosis and on results of experimental modeling of the drug resistance reversion induced by a new anti-tuberculosis drug FS-1. The latter drug is an iodine-containing nanomolecular complex that passed clinical trials and was admitted as a new medicine against MDR-TB in Kazakhstan. Isolates of M. tuberculosis obtained on different stages of the clinical trials and also from laboratory animals infected with MDR-TB strain were characterized by antibiotic resistance, and their genomes were sequenced by the paired-end Illumina HiSeq 2000 technology. A steady increase in sensitivity to conventional anti-tuberculosis antibiotics in series of isolated treated with FS-1 was registered despite the fact that the canonical drug resistance mutations identified in the genomes of these isolates remained intact. It was hypothesized that the drug resistance phenotype in M. tuberculosis requires an adjustment of activities of many genes to compensate the fitness cost of the drug resistance mutations. FS-1 cased an aggravation of the fitness cost and removal of the drug-resistant variants of M. tuberculosis from the population. This process caused a significant increase in genetic heterogeneity of the Mtb population that was not observed in the positive and negative controls (infected laboratory animals left untreated and treated solely with the antibiotics). A large-scale search for linkage disequilibrium associations between the drug resistance mutations and genetic variants in other genomic loci allowed identification of target proteins, which could be influenced by supplementary drugs to increase the fitness cost of the drug resistance and deprive the drug-resistant bacterial variants of their competitiveness in the population. The approach will be used to improve the efficacy of FS-1 and also for computer-based design of new drugs to combat drug-resistant infections.

Keywords: complete genome sequencing, computational modeling, drug resistance reversion, Mycobacterium tuberculosis

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Authors: Mohammad Abdel Fattah Mohammad Kewisha

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Microbial deterioration of ancient materials became one of the biggest problems facing the workers in the field of cultural heritage protection because the microbial deterioration of artifacts causes detrimental effects on the aesthetic value of the monuments due to colonization, whether they are made of inorganic materials such as stone or organic like wood, textiles, wall paintings, and paper. So, the early identification of the bacterial strains that caused deterioration is the most important point for the protection of monument objects. The present study focuses on the Bacillus spp. group, which was isolated from some biodeterioration monuments from different areas of Egypt. The investigated objects in this study were made from organic materials (cellulose), paper, textile, and wood. Isolated strains were identified up to the species level biochemically. Eleven bacterial isolates were obtained from collected samples. They were taken from different archaeological objects, four microbicides, cetrimonium bromide, sodium azide, tetraethyl ammonium bromide, and dichloroxylenol, at various concentrations ranging from 25 ppm to 500 ppm. They were screened for their antibacterial activity against the Bacillus spp. isolates, and detection of Minimum inhibitory concentration (MIC). It was also necessary to indicate the ideal Minimum inhibitory concentration for each strain for the purpose of biotreatment of the infected monuments with less damaging effect on monument materials.

Keywords: microbial deterioration, ancient materials, heritage protection, protection of monuments, biodeteriorative monuments

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Authors: T. R. Sreekrishnan, Mukesh Khare, Dinesh Upadhyay

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In a Rotating Biological Contactor (RBC), the biological film responsible for removal of pollutants is formed on the surface of discs. Evaluation studies of a pilot RBC designed to treat sewage of 150 persons with BOD Loading Rate: 8.2–26.7 g/m2/d, Discharge: 57.6 – 115.2 m3/day, HRT 1.25 – 2.5 hrs, at STP Yamuna Vihar Delhi. Removal of organic materials through use of fixed film reactors such as RBC is accomplished by means of a biological film on the fixed media. May and June in Delhi are dry summer months where the ambient temperature is in the range of 35oC to 45oC. July is a wet monsoon month that receives occasional precipitation, cloud cover, high humidity, with ambient temperature in the range of 30oC to 35oC. The organic and inorganic loads to the RBC employed in this study are actual city sewage conditions. Average in fluent BOD concentrations have been 330 mg/l, 245 mg/l and 160 mg/l and the average COD concentrations have been 670 mg/l, 500 mg/l, and 275 mg/l. The city sewage also has high concentration of ammonia, phosphorous, total suspended solids (TSS). pH of the city sewage is near neutral. Overall, the substrate conditions of city sewage are conducive for biological treatment though aerobic process. The presentation is a part of the ongoing collaborative research initiative between IIT Delhi and Karlsruhe Institute of Technology, Germany which is going on for last 15 years or so in the treatment of sewage waste of Delhi using semi-decentralized treatment system based on Rotating Biological Contactor.

Keywords: Rotating Biological Contactor (RBC), COD, BOD, HRT, STP

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Authors: Alberto Enrique Molina Lozano, María Teresa Cortés Montañez

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Polyaniline (PANI) photoelectrodes were electrochemically synthesized through electrodeposition employing three techniques: chronoamperometry (CA), cyclic voltammetry (CV), and potential pulse (PP) methods. The substrate used for electrodeposition was a fluorine-doped tin oxide (FTO) glass with dimensions of 2.5 cm x 1.3 cm. Subsequently, structural and optical characterization was conducted utilizing Fourier-transform infrared (FTIR) spectroscopy and UV-visible (UV-vis) spectroscopy, respectively. The FTIR analysis revealed variations in the molar ratio of benzenoid to quinonoid rings within the PANI polymer matrix, indicative of differing oxidation states arising from the distinct electropolymerization methodologies employed. In the optical characterization, differences in the energy band gap (Eg) values and positions of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) were observed, attributable to variations in doping levels and structural irregularities introduced during the electropolymerization procedures. To assess the charge transfer properties of the PANI photoelectrodes, electrochemical impedance spectroscopy (EIS) experiments were carried out within a 0.1 M sodium sulfate (Na₂SO₄) electrolyte. The results displayed a substantial decrease in charge transfer resistance with the PANI coatings compared to uncoated substrates, with PANI obtained through cyclic voltammetry (CV) presenting the lowest charge transfer resistance, contrasting PANI obtained via chronoamperometry (CA) and potential pulses (PP). Subsequently, the photoactive response of the PANI photoelectrodes was measured through linear sweep voltammetry (LSV) and chronoamperometry. The photoelectrochemical measurements revealed a discernible photoactivity in all PANI-coated electrodes. However, PANI electropolymerized through CV displayed the highest photocurrent. Interestingly, PANI derived from chronoamperometry (CA) exhibited the highest degree of stable photocurrent over an extended temporal interval.

Keywords: PANI, photocurrent, photoresponse, charge separation, recombination

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Authors: Priya Bajaj, Baby Tabassum

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Arsenic is a poisonous metalloid, naturally occurring in soil, air, rocks and ground water. This dreadful metalloid commonly exists as inorganic compound, arsenic trioxide. WHO permitted maximum limit for arsenic in water is 0.01 mg/L, but some affected areas show ground water level of arsenic up to 3 mg/L even. Ground water arsenic pollution has created a number of health problems, viz. keratosis, melanosis, lesions and even skin cancers. The key objective of our nested study was to characterize arsenic induced hepatotoxicity and to find out some herbal protection against it. For the purpose, we selected albino rat (Rattus norvegicus) as model for arsenic induced liver injury and wild turmeric (Curcuma aromatica) leaf extract as remedy for it. The study was performed at acute (1 day) and subacute (7, 14 & 21 days) levels. The LD50 estimated for arsenic trioxide was 14.98 mg/kg body weight. In our investigation, we observed a significant restoration of altered hepatic lipid, cholesterol, protein and glycogen contents as well as liver weight, body-weight and hepato-somatic index by Curcuma aromatica leaf extract before arsenic intoxication. The results reveal excellent protective efficacy of Curcuma aromatica leaf extract that further can be exploited in remediation programme in heavy metal affected areas.

Keywords: arsenic, Curcuma aromatica, glycogen, lipids

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Authors: Mallikarjunachari G., Venkata Ravi M.

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The objective of this research work is to evaluate the mechanical properties such as elastic modulus and critical rupture load of tomato fruits. Determination of mechanical properties of tomato fruits is essential in various material handling applications, especially as related to robot harvesting, packaging, and transportation. However, extracting meaningful mechanical properties of tomato fruits are extremely challenging due to its layered structure, i.e., the combination of exocarp, mesocarp, and locular gel tissues. Apart from this layered structure, other physical parameters such as diameter, sphericity, locule number, and, the surface to volume ratio also influence the mechanical properties. In this research work, tomato fruits are cultivated in two different ways, namely organic and inorganic farming. Static compression tests are performed to extract the mechanical properties of tomato fruits. Finite element simulations are done to complement the experimental results. It is observed that the effective modulus decreases as the compression depth increase from 0.5 mm to 10 mm and also a critical load of fracture decreases as the locule number increases from 3 to 5. Significant differences in mechanical properties are observed between organically and inorganically cultivated tomato fruits. The current study significantly helps in the design of material handling systems to avoid damage of tomato fruits.

Keywords: elastic modulus, critical load of fracture, locule number, finite element analysis

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Authors: Shrawan Baghel, Helen Cathcart, Biall J. O'Reilly

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Amorphous drug formulations have great potential to enhance solubility and thus bioavailability of BCS class II drugs. However, the higher free energy and molecular mobility of the amorphous form lowers the activation energy barrier for crystallization and thermodynamically drives it towards the crystalline state which makes them unstable. Accurate determination of the crystallization tendency/kinetics is the key to the successful design and development of such systems. In this study, dipyridamole (DPM) and cinnarizine (CNZ) has been selected as model compounds. Thermodynamic fragility (m_T) is measured from the heat capacity change at the glass transition temperature (Tg) whereas dynamic fragility (m_D) is evaluated using methods based on extrapolation of configurational entropy to zero 〖(m〗_(D_CE )), and heating rate dependence of Tg 〖(m〗_(D_Tg)). The mean relaxation time of amorphous drugs was calculated from Vogel-Tammann-Fulcher (VTF) equation. Furthermore, the correlation between fragility and glass forming ability (GFA) of model drugs has been established and the relevance of these parameters to crystallization of amorphous drugs is also assessed. Moreover, the crystallization kinetics of model drugs under isothermal conditions has been studied using Johnson-Mehl-Avrami (JMA) approach to determine the Avrami constant ‘n’ which provides an insight into the mechanism of crystallization. To further probe into the crystallization mechanism, the non-isothermal crystallization kinetics of model systems was also analysed by statistically fitting the crystallization data to 15 different kinetic models and the relevance of model-free kinetic approach has been established. In addition, the crystallization mechanism for DPM and CNZ at each extent of transformation has been predicted. The calculated fragility, glass forming ability (GFA) and crystallization kinetics is found to be in good correlation with the stability prediction of amorphous solid dispersions. Thus, this research work involves a multidisciplinary approach to establish fragility, GFA and crystallization kinetics as stability predictors for amorphous drug formulations.

Keywords: amorphous, fragility, glass forming ability, molecular mobility, mean relaxation time, crystallization kinetics, stability

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Authors: S. Pradhan, V. Kumaran

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Centrifugal gas separation processes effect separation by utilizing the difference in the mole fraction in a high speed rotating cylinder caused by the difference in molecular mass, and consequently the centrifugal force density. These have been widely used in isotope separation because chemical separation methods cannot be used to separate isotopes of the same chemical species. More recently, centrifugal separation has also been explored for the separation of gases such as carbon dioxide and methane. The efficiency of separation is critically dependent on the secondary flow generated due to temperature gradients at the cylinder wall or due to inserts, and it is important to formulate accurate models for this secondary flow. The widely used Onsager model for secondary flow is restricted to very long cylinders where the length is large compared to the diameter, the limit of high stratification parameter, where the gas is restricted to a thin layer near the wall of the cylinder, and it assumes that there is no mass difference in the two species while calculating the secondary flow. There are two objectives of the present analysis of the rarefied gas flow in a rotating cylinder. The first is to remove the restriction of high stratification parameter, and to generalize the solutions to low rotation speeds where the stratification parameter may be O (1), and to apply for dissimilar gases considering the difference in molecular mass of the two species. Secondly, we would like to compare the predictions with molecular simulations based on the direct simulation Monte Carlo (DSMC) method for rarefied gas flows, in order to quantify the errors resulting from the approximations at different aspect ratios, Reynolds number and stratification parameter. In this study, we have obtained analytical and numerical solutions for the secondary flows generated at the cylinder curved surface and at the end-caps due to linear wall temperature gradient and external gas inflow/outflow at the axis of the cylinder. The effect of sources of mass, momentum and energy within the flow domain are also analyzed. The results of the analytical solutions are compared with the results of DSMC simulations for three types of forcing, a wall temperature gradient, inflow/outflow of gas along the axis, and mass/momentum input due to inserts within the flow. The comparison reveals that the boundary conditions in the simulations and analysis have to be matched with care. The commonly used diffuse reflection boundary conditions at solid walls in DSMC simulations result in a non-zero slip velocity as well as a temperature slip (gas temperature at the wall is different from wall temperature). These have to be incorporated in the analysis in order to make quantitative predictions. In the case of mass/momentum/energy sources within the flow, it is necessary to ensure that the homogeneous boundary conditions are accurately satisfied in the simulations. When these precautions are taken, there is excellent agreement between analysis and simulations, to within 10 %, even when the stratification parameter is as low as 0.707, the Reynolds number is as low as 100 and the aspect ratio (length/diameter) of the cylinder is as low as 2, and the secondary flow velocity is as high as 0.2 times the maximum base flow velocity.

Keywords: rotating flows, generalized onsager and carrier-Maslen model, DSMC simulations, rarefied gas flow

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Authors: Deepshikha Verma, V. N. Rajasekharan Pillai

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The present study reports the synthesis of cyclic PNC-28 peptides with solid-phase peptide synthesis method. In the first step, we synthesize the linear PNC-28 Peptide and in the second step, we cyclize (N-to-C or head-to-tail cyclization) the linear PNC-28 peptide. The molecular formula of cyclic PNC-28 peptide is C64H88N12O16 and its m/z mass is ≈1233.64. Elemental analysis of cyclic PNC-28 is C, 59.99; H, 6.92; N, 13.12; O, 19.98. The characterization of LC-MS, CD, FT-IR, and 1HNMR has been done to confirm the successful synthesis and cyclization of linear PNC-28 peptides.

Keywords: CD, FTIR, 1HNMR, cyclic peptide

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Authors: Ranadhir Roy

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Inverse problems arise in medical (molecular) imaging. These problems are characterized by large in three dimensions, and by the diffusion equation which models the physical phenomena within the media. The inverse problems are posed as a nonlinear optimization where the unknown parameters are found by minimizing the difference between the predicted data and the measured data. To obtain a unique and stable solution to an ill-posed inverse problem, a priori information must be used. Mathematical conditions to obtain stable solutions are established in Tikhonov’s regularization method, where the a priori information is introduced via a stabilizing functional, which may be designed to incorporate some relevant information of an inverse problem. Effective determination of the Tikhonov regularization parameter requires knowledge of the true solution, or in the case of optical imaging, the true image. Yet, in, clinically-based imaging, true image is not known. To alleviate these difficulties we have applied the penalty/modified barrier function (PMBF) method instead of Tikhonov regularization technique to make the inverse problems well-posed. Unlike the Tikhonov regularization method, the constrained optimization technique, which is based on simple bounds of the optical parameter properties of the tissue, can easily be implemented in the PMBF method. Imposing the constraints on the optical properties of the tissue explicitly restricts solution sets and can restore uniqueness. Like the Tikhonov regularization method, the PMBF method limits the size of the condition number of the Hessian matrix of the given objective function. The accuracy and the rapid convergence of the PMBF method require a good initial guess of the Lagrange multipliers. To obtain the initial guess of the multipliers, we use a least square unconstrained minimization problem. Three-dimensional images of fluorescence absorption coefficients and lifetimes were reconstructed from contact and noncontact experimentally measured data.

Keywords: constrained minimization, ill-conditioned inverse problems, Tikhonov regularization method, penalty modified barrier function method

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Authors: Yunus Onur Yildiz, Mesut Kirca

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In this study, mechanical properties of a nanoporous metal coated with a different metallic material are studied through a new atomistic modelling technique and molecular dynamics (MD) simulations. This new atomistic modelling technique is based on the Voronoi tessellation method for the purpose of geometric representation of the ligaments. With the proposed technique, atomistic models of nanoporous metals which have randomly oriented ligaments with non-uniform mass distribution along the ligament axis can be generated by enabling researchers to control both ligament length and diameter. Furthermore, by the utilization of this technique, atomistic models of coated nanoporous materials can be numerically obtained for further mechanical or thermal characterization. In general, this study consists of two stages. At the first stage, we use algorithms developed for generating atomic coordinates of the coated nanoporous material. In this regard, coordinates of randomly distributed points are determined in a controlled way to be employed in the establishment of the Voronoi tessellation, which results in randomly oriented and intersected line segments. Then, line segment representation of the Voronoi tessellation is transformed to atomic structure by a special process. This special process includes generation of non-uniform volumetric core region in which atoms can be generated based on a specific crystal structure. As an extension, this technique can be used for coating of nanoporous structures by creating another volumetric region encapsulating the core region in which atoms for the coating material are generated. The ultimate goal of the study at this stage is to generate atomic coordinates that can be employed in the MD simulations of randomly organized coated nanoporous structures. At the second stage of the study, mechanical behavior of the coated nanoporous models is investigated by examining deformation mechanisms through MD simulations. In this way, the effect of coating on the mechanical behavior of the selected material couple is investigated.

Keywords: atomistic modelling, molecular dynamic, nanoporous metals, voronoi tessellation

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Authors: S. Palaniyappan, P. K. Chennam, M. Trautmann, H. Ahmad, T. Mehner, T. Lampke, G. Wagner

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In structural-health monitoring of fiber reinforced plastics (FRPs), every single inorganic fiber sensor that are integrated into the bulk material requires an electrical insulation around itself, when the surrounding reinforcing fibers are electrically conductive. This results in a more accurate data acquisition only from the sensor fiber without any electrical interventions. For this purpose, thin nano-films of aluminium oxide (Al₂O₃)-based electrical-insulation coatings have been fabricated around the Silicon Carbide (SiC) single fiber sensors through reactive DC magnetron sputtering technique. The sputtered coatings were amorphous in nature and the thickness of the coatings increased with an increase in the sputter time. Microstructural characterization of the coated fibers performed using scanning electron microscopy (SEM) confirmed a homogeneous circumferential coating with no detectable defects or cracks on the surface. X-ray diffraction (XRD) analyses of the as-sputtered and 2 hours annealed coatings (825 & 1125 ˚C) revealed the amorphous and crystalline phases of Al₂O₃ respectively. Raman spectroscopic analyses produced no characteristic bands of Al₂O₃, as the thickness of the films was in the nanometer (nm) range, which is too small to overcome the actual penetration depth of the laser used. In addition, the influence of the insulation coatings on the mechanical properties of the SiC sensor fibers has been analyzed.

Keywords: Al₂O₃ thin film, electrical insulation coating, PVD process, SiC fibre, single fibre tensile test

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Authors: Sibel Dikmen Kucuk, Yusuf Guner

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In recent years, petroleum-based polymers began to be limited due to the effects on the human and environmental point of view in many countries. Thus, organic-based biodegradable materials have attracted much interest in the composite industry because of environmental concerns. As a result of this, it has been asked that inorganic and petroleum-based materials should be reduced and altered with biodegradable materials. In this point, in this study, it is aimed to investigate the potential of the use of TEMPO (2,2,6,6- tetramethylpiperidine 1-oxyl)-mediated oxidation nano-fibrillated cellulose instead of EPDM (ethylene-propylene-diene monomer) rubber, which is a petroleum-based material. Thus, the exchange of petroleum-based EPDM rubber with organic-based cellulose nanofibers, which are environmentally friendly (green) and biodegradable, will be realized. The effect of tempo-oxidized cellulose nanofibers (TCNF) instead of EPDM rubber was analyzed by rheological, mechanical, chemical, thermal, and aging analyses. The aged surfaces were visually scrutinized, and surface morphological changes were examined via scanning electron microscopy (SEM). The results obtained showed that TEMPO oxidation nano-fibrillated cellulose could be used at an amount of 1.0 and 2.2 phr resulting the values stay within tolerance according to customer standard and without any chemical degradation, crack, color change or staining.

Keywords: EPDM, lignin, green materials, biodegradable fillers

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Authors: A. B. Alarape, O. D. Aba

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The use of legume tree pruning as mulch in agroforestry system is a common practice to maintain soil organic matter and improve soil fertility in the tropics. The study was conducted to determine the influence of agroforestry trees leafy biomass and nitrogen fertilizer on crop growth rate and relative growth rate of maize. The experiments were laid out as 3 x 4 x 2 factorial in a split-split plot design with three replicates. Control, biomass species (Parkia biglobosa and Albizia lebbeck) as main plots were considered, rates of nitrogen considered include (0, 40, 80, 120 kg N ha⁻¹) as sub-plots, and maize varieties (DMR-ESR-7 and 2009 EVAT) were used as sub-sub plots. Data were analyzed using descriptive and inferential statistics (ANOVA) at α = 0.05. Incorporation of leafy biomass was significant in 2015 on Relative Growth Rate (RGR), while nitrogen application was significant on Crop Growth Rate (CGR). 2009 EVAT had higher CGR in 2015 at 4-6 and 6-8 WAP. Incorporation of Albizia leaves enhanced the growth of maize than Parkia leaves. Farmers are, therefore, encouraged to use Albizia leaves as mulch to enrich their soil for maize production and most especially, in case of availability of inorganic fertilizers. Though, production of maize with biomass and application of 120 kg N ha⁻¹ will bring better growth of maize.

Keywords: agroforestry trees, fertilizer, growth, incorporation, leafy biomass

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Authors: Rinku Varghese, S. Chandrakaran, K. Rangaswamy

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The standard one-dimensional consolidation test is used to find the consolidation behaviour of artificially consolidated organic soils. Incremental loading tests were conducted on the clay without and with organic matter. The study was conducted with soil having different organic content keeping all other parameters constant. The tests were conducted on clay and artificially prepared organic soil sample at different vertical pressure. The load increment ratio considered for the test is equal to one. Artificial organic soils are used for the test by adding starch to the clay. The percentage of organic content in starch is determined by adding 5% by weight starch into the clay (inorganic soil) sample and corresponding change in organic content of soil was determined. This was expressed as percentage by weight of starch, and it was found that about 95% organic content in the soil sample. Accordingly percentage of organic content fixed and added to the sample for testing to understand the consolidation behaviour clayey soils with organic content. A detailed study of the results obtained from IL test was investigated. The main items investigated were (i) coefficient of consolidation (cv), (ii) coefficient of volume compression (mv), (iii) coefficient of permeability (k). The consolidation parameter obtained from IL test was used for determining the creep strain and creep parameter and also predicting their variation with vertical stress and organic content.

Keywords: consolidation, secondary compression, creep, starch

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Authors: Adeyi Akindele Oluwatosin, Mustapha Kaosarat Keji, Ajisebiola Babafemi Siji, Adeyi Olubisi Esther, Damilohun Samuel Metibemu, Raphael Emuebie Okonji

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Envenoming by Echis ocellatus is potentially life-threatening due to severe hemorrhage, renal failure, and capillary leakage. These effects are attributed to snake venom metalloproteinases (SVMPs). Due to drawbacks in the use of antivenom, natural inhibitors from plants are of interest in studies of new antivenom treatment. Antagonizing effects of bioactive compounds of Moringa oleifera, a known antisnake plant, are yet to be tested against SVMPs of E. ocellatus (SVMP-EO). Ethanol crude extract of M. oleifera was partitioned using n-hexane and ethyl acetate. Each partition was fractionated using column chromatography and tested against SVMP-EO purified through ion-exchange chromatography with EchiTab-PLUS polyvalent anti-venom as control. Phytoconstituents of ethyl acetate fraction were screened against the catalytic site of crystal of BaP1-SVMP, while drug-likeness and ADMET toxicity of compound were equally determined. The molecular weight of isolated SVMP-EO was 43.28 kDa, with a specific activity of 245 U/ml, a percentage yield of 62.83 %, and a purification fold of 0.920. The Vmax and Km values are 2 mg/ml and 38.095 μmol/ml/min, respectively, while the optimal pH and temperature are 6.0 and 40°C, respectively. Polyvalent anti-venom, crude extract, and ethyl acetate fraction of M. oleifera exhibited a complete inhibitory effect against SVMP-EO activity. The inhibitions of the P-1 and P-II metalloprotease’s enzymes by the ethyl acetate fraction are largely due to methanol, 6, 8, 9-trimethyl-4-(2-phenylethyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl)- and paroxypropione, respectively. Both compounds are potential drug candidates with little or no concern of toxicity, as revealed from the in-silico predictions. The inhibitory effects suggest that this compound might be a therapeutic candidate for further exploration for treatment of Ocellatus’ envenoming.

Keywords: Echis ocellatus, Moringa oleifera, anti-venom, metalloproteases, snakebite, molecular docking

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