Search results for: electron affinity

Authors: J. Janicki, M. Rom, C. Slusarczyk, J. Fabia, M. Siika-aho, K. Marjamaa, K. Kruus, K. Langfelder, C. Steel, M. Paloheimo, T. Puranen, S. Mäkinen, D. Wawro

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The cellulose is one of the most abundant polymers in the world, however, its application in the high-end value products such as films or fibres, it triggered by the cellulose properties. The noticeable presence of hydrogen bonding reflected with partially crystalline structure makes the cellulose insoluble in common solvents and not meltable. The existing technologies, such as viscose process, suffer from environmental and economical problems, because of the risk of harmful chemicals liberation during the spinning process. The enzymatic modification of cellulose with endoglucanase makes it directly alkali soluble in NaOH solution, giving the opportunities for film and fibers formation. As the effect of enzymatic treatment, there are observed changes in crystalline structure and accompanying changes of the affinity of cellulose to water, demonstrated by water retention value. The objective of the project ELMO - Novel carbohydrate modifying enzymes for fibre modification is is to develop new enzyme products for modification of dissolving grade pulps. The aim is to increase the reactivity of dissolving grade pulps and remove residual hemicellulose. The scientific aim of this paper is to present the effect of enzymatic treatment on the crystallinity and affinity to water of cellulose pulps modified with enzymes.

Keywords: cellulose, crystallinity, WAXS, enzyme

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Authors: A. Pourahmad, Sh. Gharipour

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The present work describes the preparation and characterization of nanosized SiO₂@PbS core-shell particles by using a simple wet chemical route. This method utilizes silica spheres formation followed by successive ionic layer adsorption and reaction method assisted lead sulphide shell layer formation. The final product was characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), UV–vis spectroscopic, infrared spectroscopy (IR) and transmission electron microscopy (TEM) experiments. The morphological studies revealed the uniformity in size distribution with core size of 250 nm and shell thickness of 18 nm. The electron microscopic images also indicate the irregular morphology of lead sulphide shell layer. The structural studies indicate the face-centered cubic system of PbS shell with no other trace for impurities in the crystal structure.

Keywords: core-shell, nanostructure, semiconductor, optical property, XRD

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Authors: Saurabh B. Ganorkar, Atul A. Shirkhedkar

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The need for investigations protecting against toxic impurities though seems to be a primary requirement; the impurities which may prove non - toxic can be explored for their therapeutic potential if any to assist advanced drug discovery. The essential role of pharmaceutical analysis can thus be extended effectively to achieve it. The present study successfully achieved these objectives with characterization of major degradation products as impurities for Zileuton which has been used for to treat asthma since years. The forced degradation studies were performed to identify the potential degradation products using Ultra-fine Liquid-chromatography. Liquid-chromatography-Mass spectrometry (Time of Flight) and Proton Nuclear Magnetic Resonance Studies were utilized effectively to characterize the drug along with five major oxidative and hydrolytic degradation products (DP’s). The mass fragments were identified for Zileuton and path for the degradation was investigated. The characterized DP’s were subjected to In-Silico studies as XP Molecular Docking to compare the gain or loss in binding affinity with 5-Lipooxygenase enzyme. One of the impurity of was found to have the binding affinity more than the drug itself indicating for its potential to be more bioactive as better Antiasthmatic. The close structural resemblance has the ability to potentiate or reduce bioactivity and or toxicity. The chances of being active biologically at other sites cannot be denied and the same is achieved to some extent by predictions for probability of being active with Prediction of Activity Spectrum for Substances (PASS) The impurities found to be bio-active as Antineoplastic, Antiallergic, and inhibitors of Complement Factor D. The toxicological abilities as Ames-Mutagenicity, Carcinogenicity, Developmental Toxicity and Skin Irritancy were evaluated using Toxicity Prediction by Komputer Assisted Technology (TOPKAT). Two of the impurities were found to be non-toxic as compared to original drug Zileuton. As the drugs are purposed and repurposed effectively the impurities can also be; as they can have more binding affinity; less toxicity and better ability to be bio-active at other biological targets.

Keywords: UFLC, LC-MS-TOF, NMR, Zileuton, impurities, toxicity, bio-activity

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Authors: Hamid Hossein Khezri, Afsaneh Javdani-Mallak

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Fast inhibitory neurotransmission in the mammalian nervous system is largely mediated by GABAA receptors, chloride-selective members of the superfamily of pentameric Cys-loop receptors. Cannabidiol (CBD) is one of the members of cannabinoid compounds found in cannabis. CBD and Cannabinol (CBN), as the other extract of plant Cannabis were able to reduce myofascial pain in rats with immunosuppressive and anti-inflammatory activities. In this study, we accomplished protein-protein BLAST, and the sequence was found to be for Gamma-aminobutyric acid receptor subunit alpha-1 (GBRA1) chain A and its 3D structure was subsequently downloaded from Protein Data Bank. The structures of the ligands, cannabinol, and cannabidiol, were obtained from PubChem. After the necessary process of the obtained files, AutoDock Vina was used to perform molecular docking. Docking between the ligands and GBRA1 chain A revealed that cannabinol has a higher affinity to GBRA1 (binding energy = -7.5 kcal/mol) compared to cannabidiol (binding energy = -6.5 kcal/mol). Furthermore, cannabinol seems to be able to interact with 10 residues of the protein, out of which 3 are in the neurotransmitter-gated ion-channel transmembrane domain of GBRA1, whereas cannabidiol interacts with two other residues. Although the results of this project do not indicate the activating /or inhibitory capability of the studied compounds, it suggests that cannabinol can act as a relatively strong ligand for GBRA1.

Keywords: protein-ligand docking, cannabinol, cannabidiol, GBRA1

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Authors: N. Dahbi, M. Daoudi

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This paper deals with the use of computational method based on Monte Carlo simulation in order to investigate the transport phenomena of the electron in HgCdTe narrow band gap semiconductor. Via this method we can evaluate the time dependence of the transport parameters: velocity, energy and mobility of electrons through matter (HgCdTe).

Keywords: Monte Carlo, transport parameters, HgCdTe, computational mechanics

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Authors: Roaa Sait, Richard Cross

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The synthesis and characterization of one dimensional nanostructure such as nanowires has received considerable attention. Much effort has concentrated on TiN material especially in the biological field due to its useful and unique properties in this field. Therefore, for the purpose of this project, synthesis of Titanium Nitride (TiN) nanowires (NWs) will be presented. They will be synthesised by growing titanium dioxide (Ti) NWs in an aqueous solution at low temperatures under atmospheric pressure. Then the grown nanowires will undergo a 'Nitrodation process' in which results in the formation of TiN NWs. The structure, morphology and composition of the grown nanowires will be characterized using Scanning Electron Microscopy (SEM), Transmission Electron Microscopy (TEM), X-ray Diffraction (XRD) and Cyclic Voltammetry (CV). Obtaining TiN NWs is a challenging task since it has not been formulated before, as far as we acknowledge. This might be due to the fact that nitriding Ti NWs can be difficult in terms of optimizing experimental parameters.

Keywords: nanowires, dissolution-growth, nucleation, PECVD, deposition, spin coating, scanning electron microscopic analysis, cyclic voltammetry analysis

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Authors: Hamid Hossein Khezri, Afsaneh Javdani-Mallak

Abstract:

Fast inhibitory neurotransmission in the mammalian nervous system is largely mediated by GABAA receptors, chloride-selective members of the superfamily of pentameric Cys-loop receptors. Cannabidiol (CBD) is one of the members of cannabinoid compounds found in cannabis. CBD and Cannabinol (CBN), as the other extract of plant Cannabis, were able to reduce myofascial pain in rats with immunosuppressive and anti-inflammatory activities. In this study, we accomplished protein-protein BLAST and the sequence was found to be for Gamma-aminobutyric acid receptor subunit alpha-1 (GBRA1) chain A and its 3D structure was subsequently downloaded from Protein Data Bank. The structures of the ligands cannabinol and cannabidiol were obtained from PubChem. After a necessary process of the obtained files, AutoDock Vina was used to performing molecular docking. Docking between the ligands and GBRA1 chain A revealed that cannabinol has a higher affinity to GBRA1 (binding energy = -7.5 kcal/mol) compared to cannabidiol (binding energy = -6.5 kcal/mol). Furthermore, cannabinol seems to be able to interact with 10 residues of the protein, out of which 3 are in the neurotransmitter-gated ion-channel transmembrane domain of GBRA1, whereas cannabidiol interacts with two other residues. Although the results of this project do not indicate the activating /or inhibitory capability of the studied compounds, it suggests that cannabinol can act as a relatively strong ligand for GBRA1.

Keywords: protein-ligand docking, cannabinol, cannabidiol, GBRA1

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Authors: Mohsen Farahat, Tsuyoshi Hirajima

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Surface characteristics of Bacillus megaterium strain were investigated; zeta potential, FTIR and contact angle were measured. Surface energy components including Lifshitz-van der Waals, Hamaker constant, and acid/base components (Lewis acid/Lewis base) were calculated from the contact angle data. The results showed that the microbial cells were negatively charged over all pH regions with high values at alkaline region. A hydrophilic nature for the strain was confirmed by contact angle and free energy of adhesion between microbial cells. Adsorption affinity of the strain toward dolomite was studied at different pH values. The results showed that the cells had a high affinity to dolomite at acid pH comparing to neutral and alkaline pH. Extended DLVO theory was applied to calculate interaction energy between B. megaterium cells and dolomite particles. The adsorption results were in agreement with the results of Extended DLVO approach. Surface changes occurred on dolomite surface after the bio-treatment were monitored; contact angle decreased from 69° to 38° and the mineral’s floatability decreased from 95% to 25% after the treatment.

Keywords: Bacillus megaterium, surface modification, flotation, dolomite, adhesion energy

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Authors: Dong-Cheol Jeong, Jookyung Lee, Yu Hyeon Ro, Changsik Song

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The design and synthesis of photo-active polymeric systems are important in regard to solar energy harvesting and utilization. In this study, we synthesized photo-active polymer, thin films, and polymer gel via iterative self-assembly using reversible metal-terpyridine (M-tpy) interactions. The photocurrent generated in the polymeric thin films with Zn(II) was much higher than those of other films. Apparent diffusion rate constant (kapp) was measured for the electron hopping process via potential-step chronoamperometry. As a result, the kapp for the polymeric thin films with Zn(II) was almost two times larger than those with other metal ions. We found that the anodic photocurrents increased with the inclusion of the multi-walled carbon nanotube (MWNT) layer. Inclusion of MWNTs can provide efficient electron transfer pathways. In addition, polymer gel based on interactions between terpyridine and metal ions was shown the photocatalytic activity. Interestingly, in the Mg-terpyridine gel, the reaction rate of benzylamine to imine photo-oxidative coupling was faster than Fe-terpyridine gel because the Mg-terpyridine gel has two steps electron transfer pathway but Fe-terpyridine gel has three steps electron transfer pathway.

Keywords: terpyridine, photocatalyst, self-assebly, metal-ligand

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Authors: S. Junaid S. Qazi, Denice C. Bay, Raymond Chew, Raymond J. Turner

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EmrE, a member of the small multidrug resistance protein family in bacteria is considered to be the archetypical member of its family. It confers host resistance to a wide variety of quaternary cation compounds (QCCs) driven by proton motive force. Generally, purification yield is a challenge in all membrane proteins because of the difficulties in their expression, isolation and solubilization. EmrE is extremely hydrophobic which make the purification yield challenging. We have purified EmrE protein using two different approaches: organic solvent membrane extraction and hexahistidine (his6) tagged Ni-affinity chromatographic methods. We have characterized changes present between ligand affinity of untagged and his6-tagged EmrE proteins in similar membrane mimetic environments using biophysical experimental techniques. Purified proteins were solubilized in a buffer containing n-dodecyl-β-D-maltopyranoside (DDM) and the conformations in the proteins were explored in the presence of four QCCs, methyl viologen (MV), ethidium bromide (EB), cetylpyridinium chloride (CTP) and tetraphenyl phosphonium (TPP). SDS-Tricine PAGE and dynamic light scattering (DLS) analysis revealed that the addition of QCCs did not induce higher multimeric forms of either proteins at all QCC:EmrE molar ratios examined under the solubilization conditions applied. QCC binding curves obtained from the Trp fluorescence quenching spectra, gave the values of dissociation constant (Kd) and maximum specific one-site binding (Bmax). Lower Bmax values to QCCs for his6-tagged EmrE shows that the binding sites remained unoccupied. This lower saturation suggests that the his6-tagged versions provide a conformation that prevents saturated binding. Our data demonstrate that tagging an integral membrane protein can significantly influence the protein.

Keywords: small multidrug resistance (SMR) protein, EmrE, integral membrane protein folding, quaternary ammonium compounds (QAC), quaternary cation compounds (QCC), nickel affinity chromatography, hexahistidine (His6) tag

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Authors: Byungsik Moon

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Electron beam inspection (EBI) has played an important role in detecting defects during the Fab process. The study focused on capturing buried Cu metal voids for 5nm technology nodes in Qualcomm Snapdragon mass production. This paper illustrates a case study where Cu metal voids can be detected without side effects with optimized EBI scanning conditions. The voids were buried in the VIA and not detected effectively by bright field inspection. EBI showed higher detectability, about 10 times that of bright fields, and a lower landing energy of EBI can avoid film damage. A comparison of detectability between EBI and bright field inspection was performed, and TEM confirmed voids that were detected by EBI. Therefore, a much higher detectability of buried Cu metal voids can be achieved without causing film damage.

Keywords: electron beam inspection, EBI, landing energy, Cu metal voids, bright field inspection

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Authors: Noureddine Benharkat, Abdelkader Chouaih, Nourdine Boukabcha

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A thiourea derivative compound was synthesized and subjected to structural analysis using single-crystal X-ray diffraction (XRD). The crystallographic data unveiled its crystallization in the P21/c space group within the monoclinic system. Examination of the dihedral angles indicated a notable non-planar structure. To support and interpret these resulats, density functional theory (DFT) calculations were conducted utilizing the B3LYP functional along with a 6–311 G (d, p) basis set. Additionally, to assess the contribution of intermolecular interactions, Hirshfeld surface analysis and 2D fingerprint plots were employed. Various types of interactions, whether weak intramolecular or intermolecular, within a molecule can significantly impact its stability. The distinctive signature of non-covalent interactions can be detected solely through electron density analysis. The NCI-RDG analysis was employed to investigate both repulsive and attractive van der Waals interactions while also calculating the energies associated with intermolecular interactions and their characteristics. Additionally, a molecular docking study was studied to explain the structure-activity relationship, revealing that the title compound exhibited an affinity energy of -6.8 kcal/mol when docked with B-DNA (1BNA).

Keywords: computational chemistry, density functional theory, crystallography, molecular docking, molecular structure, powder x-ray diffraction, single crystal x-ray diffraction

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Authors: Felix U. Asoiro, Kingsley O. Anyichie, Meshack I. Simeon, Chinenye E. Azuka

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The work was aimed at studying the effects of microwave drying (450 W) and hot air oven drying on the drying kinetics and physico-functional properties of yams and cocoyams species. The yams and cocoyams were cut into chips of thicknesses of 3mm, 5mm, 7mm, 9mm, and 11mm. The drying characteristics of yam and cocoyam chips were investigated under microwave drying and hot air oven temperatures (50oC – 90oC). Drying methods, temperature, and thickness had a significant effect on the drying characteristics and physico-functional properties of yam and cocoyam. The result of the experiment showed that an increase in the temperature increased the drying time. The result also showed that the microwave drying method took lesser time to dry the samples than the hot air oven drying method. The iodine affinity of starch for yam was higher than that of cocoyam for the microwaved dried samples over those of hot air oven-dried samples. The results of the analysis would be useful in modeling the drying behavior of yams and cocoyams under different drying methods. It could also be useful in the improvement of shelf life for yams and cocoyams as well as designs of efficient systems for drying, handling, storage, packaging, processing, and transportation of yams and cocoyams.

Keywords: coco yam, drying, microwave, modeling, energy consumption, iodine affinity, drying ate

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Authors: Sonam Kumari

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Mycobacterium tuberculosis (Mtb), the causative agent of tuberculosis, possesses a remarkable feature of entering into and emerging from a persistent state. The mechanism by which Mtb switches from the dormant state to the replicative form is still poorly characterized. Proteome studies have given us an insight into the role of certain proteins in giving stupendous virulence to Mtb, but numerous dotsremain unconnected and unaccounted. The WhiB family of proteins is one such protein that is associated with developmental processes in actinomycetes.Mtb has seven such proteins (WhiB1 to WhiB7).WhiB proteins are transcriptional regulators; their conserved C-terminal HTH motif is involved in DNA binding. They regulate various essential genes of Mtbby binding to their promoter DNA. Biophysical Analysis of the effect of DNA binding on WhiB proteins has not yet been appropriately characterized. Interaction with DNA induces conformational changes in the WhiB proteins, confirmed by steady-state fluorescence and circular dichroism spectroscopy. ITC has deduced thermodynamic parameters and the binding affinity of the interaction. Since these transcription factors are highly unstable in vitro, their stability and solubility were enhanced by the co-expression of molecular chaperones. The present study findings help determine the conditions under which the WhiB proteins interact with their interacting partner and the factors that influence their binding affinity. This is crucial in understanding their role in regulating gene expression in Mtbandin targeting WhiB proteins as a drug target to cure TB.

Keywords: tuberculosis, WhiB proteins, mycobacterium tuberculosis, nucleic acid binding

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Authors: Wadea Ameen, Abdulrahman Al-Ahmari, Osama Abdulhameed

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Electron beam melting (EBM) is one of the modern additive manufacturing (AM) technologies. In EBM, the electron beam melts metal powder into a fully solid part layer by layer. Since EBM is a new technology, most designers are unaware of the capabilities and the limitations of EBM technology. Also, many engineers are facing many challenges to utilize the technology because of a lack of design rules for the technology. The aim of this study is to identify the capabilities and the limitations of EBM technology in fabrication of small features and overhang structures and develop a design rules that need to be considered by designers and engineers. In order to achieve this objective, a series of experiments are conducted. Several features having varying sizes were designed, fabricated, and evaluated to determine their manufacturability limits. In general, the results showed the capabilities and limitations of the EBM technology in fabrication of the small size features and the overhang structures. In the end, the results of these investigation experiments are used to develop design rules. Also, the results showed the importance of developing design rules for AM technologies in increasing the utilization of these technologies.

Keywords: additive manufacturing, design for additive manufacturing, electron beam melting, self-supporting overhang

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Authors: Christina Roman, Deepak Koirala, Joseph A. Piccirilli

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Phage displaying synthetic Fab libraries have been used to obtain Fabs that bind to specific RNA targets with high affinity and specificity. These Fabs have been demonstrated to facilitate RNA crystallization. However, the antibody framework used in the construction of these phage display libraries contains numerous bulky, flexible, and charged residues, which facilitate solubility and hinder aggregation. These residues can interfere with crystallization due to the entropic cost associated with burying them within crystal contacts. To systematically reduce the surface entropy of the Fabs and improve their crystallization properties, a protein engineering strategy termed surface entropy reduction (SER) is being applied to the Fab framework. In this approach, high entropy residues are mutated to smaller ones such as alanine or serine. Focusing initially on Fab BL3-6, which binds an RNA AAACA pentaloop with 20nM affinity, the SER P server (http://services.mbi.ucla.edu/SER/) was used and analysis was performed on existing RNA-Fab BL3-6 co-crystal structures. From this analysis twelve surface entropy reduced mutants were designed. These SER mutants were expressed and are now being measured for their crystallization and diffraction performance with various RNA targets. So far, one mutant has generated 3.02 angstrom diffraction with the yjdF riboswitch RNA. Ultimately, the most productive mutations will be combined into a new Fab framework to be used in a optimized phage displayed Fab library.

Keywords: antibody fragment, crystallography, RNA, surface entropy reduction

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Authors: Solene Masloh, Anne Chevrel, Maxime Culot, Leonardo Scapozza, Magali Zeisser-Labouebe

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The limited stability of clinically proven therapeutic antibodies limits their administration by the parenteral route. However, oral administration remains the best alternative as it is the most convenient and less invasive one. Obtaining a targeted treatment based on biologics, which can be orally administered, would, therefore, be an ideal situation to improve patient adherence and compliance. Nevertheless, the delivery of macromolecules through the intestine remains challenging because of their sensitivity to the harsh conditions of the gastrointestinal tract and their low permeability across the intestinal mucosa. To address this challenge, this project aims to demonstrate that targeting receptor-mediated endocytosis followed by transcytosis could maximize the intestinal uptake and transport of large molecules, such as Nanofitins. These affinity proteins of 7 kDa with binding properties similar to antibodies have already demonstrated retained stability in the digestive tract and local efficiency. However, their size does not allow passive diffusion through the intestinal barrier. Nanofitins having a controlled affinity for membrane receptors involved in the transcytosis mechanism used naturally for the transport of large molecules in humans were generated. Proteins were expressed using ribosome display and selected based on affinity to the targeted receptor and other characteristics. Their uptake and transport ex vivo across viable porcine intestines were investigated using an Ussing chambers system. In this paper, we will report the results achieved while addressing the different challenges linked to this study. To validate the ex vivo model, first, we proved the presence of the receptors targeted in humans on the porcine intestine. Then, after the identification of an optimal way of detection of Nanofitins, transport experiments were performed on porcine intestines with viability followed during the time of the experiment. The results, showing that the physiological process of transcytosis is capable of being triggered by the binding of Nanofitins on their target, will be reported here. In conclusion, the results show that Nanofitins can be transported across the intestinal barrier by triggering the receptor-mediated transcytosis and that the ex vivo model is an interesting technique to assess biologics absorption through the intestine.

Keywords: ex-vivo, Nanofitins, oral administration, transcytosis

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Authors: Tatsuhiko Aizawa, Yohei Suzuki, Tomomi Shiratori

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The austenitic stainless steel type AISI316 has been widely utilized as structural members and mold die substrates. The low temperature plasma nitriding has been utilized to harden these AISI316 members, parts, and dies without loss of intrinsic corrosion resistance to AISI316 stainless steels. Formation of CrN precipitates by normal plasma nitriding processes resulted in severe deterioration of corrosion toughness. Most previous studies on this low temperature nitriding of AISI316 only described the lattice expansion of original AISI316 lattices by the occupation of nitrogen interstitial solutes into octahedral vacancy sites, the significant hardening by nitrogen solid solution, and the enhancement of corrosion toughness. In addition to those engineering items, this low temperature nitriding process was characterized by the nitrogen supersaturation and nitrogen diffusion processes. The nitrogen supersaturated zones expanded by the nitrogen solute occupation to octahedral vacancy sites, and the un-nitrided surroundings to these zones were plastically strained to compensate for the mismatch strains across these nitrided and nitrided zones. The microstructure of nitrided AISI316 was refined by this plastic straining. The nitrogen diffusion process was enhanced to transport nitrogen solute atoms through the refined zone boundaries. This synergetic collaboration among the nitrogen supersaturation, the lattice expansion, the plastic straining, and the grain refinement yielded a thick nitrogen supersaturated layer. This synergetic relation was also characterized by the multilevel two-phase structuring. In XRD (X-Ray Diffraction) analysis, the nitrided AISI316 layer had - and -phases with the peak shifts from original lattices. After EBSD (Electron Back Scattering Diffraction) analysis, -grains and -grains homogeneously distributed in the nitrided layer. The scanning transmission electron microscopy (STEM) revealed that g-phase zone is N-poor cluster and a-phase zone is N-rich cluster. This proves that nitrogen supersaturated AISI316 stainless steels have multi-level two-phase structure in a very fine granular system.

Keywords: AISI316 stainless steels, chemical affinity to nitrogen solutes, multi-level two-phase structuring, nitrogen supersaturation

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Authors: M. Habibi

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The feasibility of proton-boron fusion in plasmoids caused by magneto hydrodynamics instabilities in plasma focus devices is studied analytically. In plasmoids, fusion power for 76 keV < Ti < 1500 keV exceeds bremsstrahlung loss (W/Pb=5.39). In such situation gain factor and the ratio of Te to Ti for a typical 150 kJ plasma focus device will be 7.8 and 4.8 respectively. Also with considering the ion viscous heating effect, W/Pb and Ti/Te will be 2.7 and 6 respectively. Strong magnetic field will reduces ion-electron collision rate due to quantization of electron orbits. While approximately there is no change in electron-ion collision rate, the effect of quantum magnetic field makes ions much hotter than electrons which enhance the fraction of fusion power to bremsstrahlung loss. Therefore self-sustained p-11B fusion reactions would be possible and it could be said that p-11B fuelled plasma focus device is a clean and efficient source of energy.

Keywords: plasmoids, p11B fuel, ion viscous heating, quantum magnetic field, plasma focus device

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Authors: Syed Asif Hassan, Tabrej Khan

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Tuberculosis (TB) caused by bacillus Mycobacterium tuberculosis (Mtb) continues to take a disturbing toll on human life and healthcare facility worldwide. The global burden of TB remains enormous. The alarming rise of multi-drug resistant strains of Mycobacterium tuberculosis calls for an increase in research efforts towards the development of new target specific therapeutics against diverse strains of M. tuberculosis. Therefore, the discovery of new molecular scaffolds targeting new drug sites should be a priority for a workable plan for fighting resistance in Mycobacterium tuberculosis (Mtb). Mtb non-acylated lipoprotein LprG (Rv1411c) has a Toll-like receptor 2 (TLR2) agonist actions that depend on its association with triacylated glycolipids binding specifically with the hydrophobic pocket of Mtb LprG lipoprotein. The detection of a glycolipid carrier function has important implications for the role of LprG in Mycobacterial physiology and virulence. Therefore, considering the pivotal role of glycolipids in mycobacterial physiology and host-pathogen interactions, designing competitive antagonist (chemotherapeutics) ligands that competitively bind to glycolipid binding domain in LprG lipoprotein, will lead to inhibition of tuberculosis infection in humans. In this study, a unified approach involving ligand-based virtual screening protocol USRCAT (Ultra Shape Recognition) software and molecular docking studies using Auto Dock Vina 1.1.2 using the X-ray crystal structure of Mtb LprG protein was implemented. The docking results were further confirmed by DSX (DrugScore eXtented), a robust program to evaluate the binding energy of ligands bound to the Ligand binding domain of the Mtb LprG lipoprotein. The ligand, which has the higher hypothetical affinity, also has greater negative value. Based on the USRCAT, Lipinski’s values and molecular docking results, [(2R)-2,3-di(hexadecanoyl oxy)propyl][(2S,3S,5S,6R)-3,4,5-trihydroxy-2,6-bis[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6 (hydroxymethyl)tetrahydropyran-2-yl]oxy]cyclohexyl] phosphate (XPX) was confirmed as a promising drug-like lead compound (antagonist) binding specifically to the hydrophobic domain of LprG protein with affinity greater than that of PIM2 (agonist of LprG protein) with a free binding energy of -9.98e+006 Kcal/mol and binding affinity of -132 Kcal/mol, respectively. A further, in vitro assay of this compound is required to establish its potency in inhibiting molecular evasion mechanism of MTB within the infected host macrophages. These results will certainly be helpful in future anti-TB drug discovery efforts against Multidrug-Resistance Tuberculosis (MDR-TB).

Keywords: antagonist, agonist, binding affinity, chemotherapeutics, drug-like, multi drug resistance tuberculosis (MDR-TB), RV1411c protein, toll-like receptor (TLR2)

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Authors: S. N. Ekbote, G. K. Padam, Manju Arora

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Electron spin resonance (ESR) spectroscopic investigations of (Bi, Pb)₂Sr₂Ca₂Cu₃O₁₀₋ₓ (Bi-2223) bulk samples were carried out in both the normal and superconducting states. A broad asymmetric resonance signal with side signals is obtained in the normal state, and all of them disappear in the superconducting state. The temperature and angular orientation effects on these signals suggest that the broad asymmetric signal arises from electron spin resonance of conduction electrons (CESR) and the side signals from exchange interactions as Platzman-Wolff type spin waves. The disappearance of CESR and spin waves in a superconducting state demonstrates the role of exchange interactions in Cooper pair formation.

Keywords: Bi-2223 superconductor, CESR, ESR, exchange interactions, spin waves

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Authors: Bing–Jing Zhao, Chang-Kui Liu, Hong Wang, Min Hu

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Electron beam rapid manufacturing (EBRM) or Selective laser melting is an additive manufacturing process that uses 3D CAD data as a digital information source and energy in the form of a high-power laser beam or electron beam to create three-dimensional metal parts by fusing fine metallic powders together.Object:The present study was conducted to evaluate the mechanical properties ,the phase transformation,the corrosivity and the biocompatibility of Ti-6Al-4V by EBRM,SLM and forging technique.Method: Ti-6Al-4V alloy standard test pieces were manufactured by EBRM, SLM and forging technique according to AMS4999,GB/T228 and ISO 10993.The mechanical properties were analyzed by universal test machine. The phase transformation was analyzed by X-ray diffraction and scanning electron microscopy. The corrosivity was analyzed by electrochemical method. The biocompatibility was analyzed by co-culturing with mesenchymal stem cell and analyzed by scanning electron microscopy (SEM) and alkaline phosphatase assay (ALP) to evaluate cell adhesion and differentiation, respectively. Results: The mechanical properties, the phase transformation, the corrosivity and the biocompatibility of Ti-6Al-4V by EBRM、SLM were similar to forging and meet the mechanical property requirements of AMS4999 standard. a­phase microstructure for the EBM production contrast to the a’­phase microstructure of the SLM product. Mesenchymal stem cell adhesion and differentiation were well. Conclusion: The property of the Ti-6Al-4V alloy manufactured by EBRM and SLM technique can meet the medical standard from this study. But some further study should be proceeded in order to applying well in clinical practice.

Keywords: 3D printing, Electron Beam Rapid Manufacturing (EBRM), Selective Laser Melting (SLM), Computer Aided Design (CAD)

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Authors: John Mambambo

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Debates on the link between Bantu languages are often epitomized by animated theoretical critiques, including the language zoning and groupings. This evaluative, qualitative inquiry hovers above theoretical critiques to offer the sparsely studied ChiShona and isiXhosa code-switching nexus, a yawning gap in scholarship. Using interviews, questionnaires and observations, data germane to the study were collected from a purposively selected group of Shona speakers who had resided in Xhosa-speaking communities for not less than a year. Deploying Myers-Scotton’s Markedness theory, the paper gazes into the pragmatic linguistic affinity that is affirmed through the Shona-Xhosa code-switching in Cape Town. The assorted social variables motivating bilingual speakers to code-switch in Cape Town are also explored in this study. The study unveils that Shona speakers are motivated to code-switch by the linguistic affinity between ChiShona and isiXhosa. Other socio-political justifications also give an impetus to this phenomenon. The Matrix Language Frame Model affirms that ChiShona is the base while isiXhosa is the embedded language during code-switching. This paper is a momentous advancement of the extant literature on code-switching. It is a unique contribution to the nexus between ChiShona and isiXhosa languages, providing fresh insights into the discourse on African language comparison studies.

Keywords: code-switching, chishona, isiXhosa, bilingualism

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Authors: H. Mokaddem, D. Miroud, N. Azouaou, F. Si-Ahmed, Z. Sadaoui

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The synthesis and characterization of activated carbon from local lignocellulosic precursor (Algerian alfa) was carried out for the removal of cationic dyes from aqueous solutions. The effect of the production variables such as impregnation chemical agents, impregnation ratio, activation temperature and activation time were investigated. Carbon obtained using the optimum conditions (CaCl2/ 1:1/ 500°C/2H) was characterized by various analytical techniques scanning electron microscopy (SEM), infrared spectroscopic analysis (FTIR) and zero-point-of-charge (pHpzc). Adsorption tests of methylene blue on the optimal activated carbon were conducted. The effects of contact time, amount of adsorbent, initial dye concentration and pH were studied. The adsorption equilibrium examined using Langmuir, Freundlich, Temkin and Redlich–Peterson models reveals that the Langmuir model is most appropriate to describe the adsorption process. The kinetics of MB sorption onto activated carbon follows the pseudo-second order rate expression. The examination of the thermodynamic analysis indicates that the adsorption process is spontaneous (ΔG ° < 0) and endothermic (ΔH ° > 0), the positive value of the standard entropy shows the affinity between the activated carbon and the dye. The present study showed that the produced optimal activated carbon prepared from Algerian alfa is an effective low-cost adsorbent and can be employed as alternative to commercial activated carbon for removal of MB dye from aqueous solution.

Keywords: activated carbon, adsorption, cationic dyes, Algerian alfa

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Authors: Luigi Delle Rose, Oliver Fischer, Ahmed Hammad

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In this article, we study the prospects of the proposed Large Hadron electron Collider (LHeC) in the search for heavy neutral scalar particles. We consider a minimal model with one additional complex scalar singlet that interacts with the Standard Model (SM) via mixing with the Higgs doublet, giving rise to an SM-like Higgs boson and a heavy scalar particle. Both scalar particles are produced via vector boson fusion and can be tested via their decays into pairs of SM particles, analogously to the SM Higgs boson. Using multivariate techniques, we show that the LHeC is sensitive to heavy scalars with masses between 200 and 800 GeV down to scalar mixing of order 0.01.

Keywords: beyond the standard model, large hadron electron collider, multivariate analysis, scalar singlet

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Authors: Mohammad Hossein Modarressi, Mozhgan Mondeali, Khabat Barkhordari, Ali Etemadi

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The COVID-19 pandemic, caused by SARS-CoV-2, has led to significant concerns worldwide due to its catastrophic effects on public health. The SARS-CoV-2 infection is initiated with the binding of the receptor-binding domain (RBD) in its spike protein to the ACE2 receptor in the host cell membrane. Due to the error-prone entity of the viral RNA-dependent polymerase complex, the virus genome, including the coding region for the RBD, acquires new mutations, leading to the appearance of multiple variants. These variants can potentially impact transmission, virulence, antigenicity and evasive immune properties. S477N mutation located in the RBD has been observed in the SARS-CoV-2 omicron (B.1.1. 529) variant. In this study, we investigated the consequences of S477N mutation at the molecular level using computational approaches such as molecular dynamics simulation, protein-protein interaction analysis, immunoinformatics and free energy computation. We showed that displacement of Ser with Asn increases the stability of the spike protein and its affinity to ACE2 and thus increases the transmission potential of the virus. This mutation changes the folding and secondary structure of the spike protein. Also, it reduces antibody neutralization, raising concern about re-infection, vaccine breakthrough and therapeutic values.

Keywords: S477N, COVID-19, molecular dynamic, SARS-COV2 mutations

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Authors: Hanan Alenezi

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Membrane performance depends on the kind of solvent used in preparation. A membrane made by Polyetherimide (PEI) was evaluated for gas separation using X-Ray Diffraction (XRD), Scanning electron microscope (SEM), and Energy Dispersive X-Ray Spectroscopy (EDS). The purity and the thickness are detected to evaluate the membrane in order to optimize PEI membrane preparation.

Keywords: Energy Dispersive X-Ray Spectroscopy (EDS), Membrane, Polyetherimide PEI, Scanning electron microscope (SEM), Solvent, X-Ray Diffraction (XRD)

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Authors: Risdiana, D. Suhendar, S. Pratiwi, W. A. Somantri, T. Saragi

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Superconductor is a promising material for future applications especially for energy saving because of their advantages properties such as zero electrical resistivity when they are cooled down to sufficiently low temperatures. However, the mechanism describing the role of physical properties in superconductor is far from being understood clearly, so that the application of this material for wider benefit in various industries is very limited. Most of superconductors are cuprate compounds, which has CuO2 as a conducting plane in their crystal structures. The study of physical properties through the partially substitution of impurity for Cu in superconducting cuprates has been one of great interests in relation to the mechanism of superconductivity. Different behaviors between the substitution of nonmagnetic impurity and magnetic impurity for Cu are observed. For examples, the superconductivity and Cu-spin fluctuations in the electron-doped system are suppressed through the substitution of magnetic Ni for Cu more markedly than through the substitution of nonmagnetic Zn for Cu, which is contrary to the result in the hole-doped system. Here, we reported the effect of partially substitution of magnetic impurity Fe for Cu to the magnetic and transport properties in electron-doped superconducting cuprates of Eu1.85+yCe0.15-yCu1-yFeyO4+α-δ (ECCFO) with y = 0.01, 0.02, and 0.05, in order to investigate the mechanism of magnetic and transport properties of ECCFO in normal-state. Magnetic properties are investigated by DC magnetic-susceptibility measurements that carried out at low temperatures down to 2 K using a standard SQUID magnetometer in a magnetic field of 5 Oe on field cooling. Transport properties addressed to electron mobility, are extracted from radius of electron localization calculated from temperature dependence of resistivity. For y = 0, temperature dependence of dc magnetic-susceptibility indicated the change of magnetic behavior from paramagnetic to diamagnetic below 15 K. Above 15 K, all samples show paramagnetic behavior with the values of magnetic moment in every volume unit increased with increasing y. Electron mobility decreased with increasing y. Some reasons for these results will be discussed.

Keywords: DC magnetic-susceptibility, electron mobility, Eu1.85+yCe0.15-yCu1-yFeyO4+α-δ, normal state

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Authors: Sinethemba Yakobi, Lindiwe Zuma, Ofentse Pooe

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Gonococcal infections present a notable public health issue, and the major approach for treatment involves using β-lactam antibiotics that specifically target penicillin-binding protein 2 (PBP2) in Neisseria gonorrhoeae. This study examines the influence of flavonoids, namely rutin, on the structural changes of PBP2 in both penicillin-resistant (FA6140) and penicillin-susceptible (FA19) strains. The research clarifies the structural effects of particular mutations, such as inserting an aspartate residue at position 345 (Asp-345a) in the PBP2 protein. The strain FA6140, which is resistant to penicillin, shows specific changes that lead to a decrease in penicillin binding. These mutations, namely P551S and F504L, significantly impact the pace at which acylation occurs and the stability of the strain under high temperatures. Molecular docking analyses investigate the antibacterial activities of rutin and other phytocompounds, emphasizing its exceptional binding affinity and potential as an inhibitor of PBP2. Quercetin and protocatechuic acid have encouraging antibacterial effectiveness, with quercetin displaying characteristics similar to those of drugs. Molecular dynamics simulations offer a detailed comprehension of the interactions between flavonoids and PBP2, highlighting rutin's exceptional antioxidant effects and strong affinity for the substrate binding site. The study's wider ramifications pertain to the pressing requirement for antiviral treatments in the context of the ongoing COVID-19 epidemic. Flavonoids have a strong affinity for binding to PBP2, indicating their potential as inhibitors to impair cell wall formation in N. gonorrhoeae. Ultimately, this study provides extensive knowledge on the interactions between proteins and ligands, the dynamics of the structure, and the ability of flavonoids to combat penicillin-resistant N. gonorrhoeae bacteria. The verified simulation outcomes establish a basis for creating potent inhibitors and medicinal therapies to combat infectious illnesses.

Keywords: phytochemicals, penicillin-binding protein 2, gonococcal infection, ligand-protein interaction, binding energy, neisseria gonorrhoeae FA19, neisseria gonorrhoeae FA6140, flavonoids

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Authors: Aman Kaur, Colin Ribton, Wamadeva Balachandaran

Abstract:

Electron beam welding due to its inherent advantages is being extensively used for material processing where high precision is required. Especially in aerospace or nuclear industries, there are high quality requirements and the cost of materials and processes is very high which makes it very important to ensure the beam quality is maintained and checked prior to carrying out the welds. Although the processes in these industries are highly controlled, however, even the minor changes in the operating parameters of the electron gun can make large enough variations in the beam quality that can result in poor welding. To measure the beam quality a simple device has been designed that can be used at high powers. The device consists of two slits in x and y axis which collects a small portion of the beam current when the beam is deflected over the slits. The signals received from the device are processed in data acquisition hardware and the dedicated software developed for the device. The device has been used in controlled laboratory environments to analyse the signals and the weld quality relationships by varying the focus current. The results showed matching trends in the weld dimensions and the beam characteristics. Further experimental work is being carried out to determine the ability of the device and signal processing software to detect subtle changes in the beam quality and to relate these to the physical weld quality indicators.

Keywords: electron beam welding, beam quality, high power, weld quality indicators

Procedia PDF Downloads 294