Search results for: neutral molecules

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: Mahsa Fathollahzadeh

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The various nanoparticles employed in drug delivery applications include micelles, liposomes, solid lipid nanoparticles, polymeric nanoparticles, functionalized nanoparticles, nanocrystals, cyclodextrins, dendrimers, and nanotubes. Micelles, composed of amphiphilic block copolymers, can encapsulate hydrophobic molecules, allowing for targeted delivery. Liposomes, vesicular structures made up of phospholipids, can encapsulate both hydrophobic and hydrophilic molecules, providing a flexible platform for delivering therapeutic agents. Solid lipid nanoparticles (SLNs) and nanostructured lipid carriers (NLCs) are designed to improve the stability and bioavailability of lipophilic drugs. Polymeric nanoparticles, such as poly(lactic-co-glycolic acid) (PLGA), are biodegradable and can be engineered to release drugs in a controlled manner. Functionalized nanoparticles, coated with targeting ligands or antibodies, can specifically target diseased cells or tissues. Nanocrystals, engineered to have specific surface properties, can enhance the solubility and bioavailability of poorly soluble drugs. Cyclodextrins, doughnut-shaped molecules with hydrophobic cavities, can be complex with hydrophobic molecules, allowing for improved solubility and bioavailability. Dendrimers, branched polymers with a central core, can be designed to deliver multiple therapeutic agents simultaneously. Nanotubes and metallic nanoparticles, such as gold nanoparticles, offer real-time tracking capabilities and can be used to detect biomolecular interactions. The use of these nanoparticles has revolutionized the field of drug delivery, enabling targeted and controlled release of therapeutic agents, reduced toxicity, and improved patient outcomes.

Keywords: nanotechnology, nanopharmaceuticals, drug-delivery, proteins, ligands, nanoparticles, chemistry

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Authors: Manish Kumar Asthana, Alicia Bundis, Zahn Xu, Braj Bhushan

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Despite ample cross-cultural studies with emotional valence, it is unclear if the emotions are universal or particular. Previous studies have shown that the individualist culture favors high-valence emotions compared to low-valence emotions. In contrast, collectivist culture favors low-valence emotions compared to high-valence emotions. In this current study, Chinese, Mexicans, and Indians reported valence and semantic-contingency. In total, 120 healthy participants were selected by ethnicity and matched for age and education. Each participant was presented 45 non-chromatic pictures, which were converted from chromatic pictures selected from International Affective Picture Database (IAPS) belonging to five-categories, i.e. (i) less pleasant, (ii) high pleasant, (iii) less unpleasant (iv) high unpleasant (v) neutral. The valence scores assigned to neutral, less-unpleasant, and high-pleasant pictures differed significantly between Chinese, Indian, and Mexicans participants. Significant effects demonstrated from the two-way ANOVAs, confirmed main significant effects of valence (F(1,117) = 24.83, p =0.000) and valence x country (F(2,117) = 2.74, p = 0.035). Significant effects emerging from the one-way ANOVAs were followed up through Bonferroni’s test post-hoc comparisons (p < 0.01). This analysis showed significant effect of neutral (F(2,119) = 6.50, p =0.002), less-unpleasant (F(2,119) = 13.79, p =0.000), and high-unpleasant (F(2,119) = 5.99, p =0.003). There were no significant differences in valence scores for the less-pleasant and more-pleasant between participants from three countries. The IAPS norms require modification for their appropriate application in individualist and collectivist cultures.

Keywords: cultural difference, affective processing, valence, non-chromatic, international affective picture system (IAPS)

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Authors: Elias Akoury

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Nuclear Magnetic Resonance (NMR) spectroscopy is an indispensable technique used in structure determination of small and macromolecules to study their physical properties, elucidation of characteristic interactions, dynamics and thermodynamic processes. Quantum mechanics defines the theoretical description of NMR spectroscopy and treatment of the dynamics of nuclear spin systems. The phenomenon of residual dipolar coupling (RDCs) has become a routine tool for accurate structure determination by providing global orientation information of magnetic dipole-dipole interaction vectors within a common reference frame. This offers accessibility of distance-independent angular information and insights to local relaxation. The measurement of RDCs requires an anisotropic orientation medium for the molecules to partially align along the magnetic field. This can be achieved by introduction of liquid crystals or attaching a paramagnetic center. Although anisotropic paramagnetic tags continue to mark achievements in the biomolecular NMR of large proteins, its application in small organic molecules remains unspread. Here, we propose a strategy for the synthesis of a lanthanide tag and the measurement of RDCs in organic molecules using paramagnetic lanthanide complexes.

Keywords: lanthanide tags, NMR spectroscopy, residual dipolar coupling, quantum mechanics of spin dynamics

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Authors: Muchun Yu, Xue Gao, Qian Chen

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As a novel passive vibration isolation technology, molecular spring isolator (MSI) is investigated in this paper. An MSI consists of water and hydrophobic zeolites as working medium. Under periodic excitation, water molecules intrude into hydrophobic pores of zeolites when the pressure rises and water molecules extrude from hydrophobic pores when pressure drops. At the same time, energy is stored, released and dissipated. An MSI of piston-cylinder structure was designed in this work. Experiments were conducted to investigate the stiffness properties of MSI. The results show that MSI exhibits high-static-low dynamic (HSLD) stiffness. Furthermore, factors such as the quantity of zeolites, temperature, and ions in water are proved to have an influence on the stiffness properties of MSI.

Keywords: hydrophobic zeolites, molecular spring, stiffness, vibration isolation

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Authors: Mykhailo Moskalets, Pablo Burset, Benjamin Roussel, Christian Flindt

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The single-particle injection from the Andreev level and how such injection is simulated using a voltage pulse are discussed. Recently, high-speed quantum-coherent electron sources injecting one- to few-particle excitations into the Fermi sea have been experimentally realized. The main obstacle to using these excitations as flying qubits for quantum-information processing purposes is decoherence due to the long-range Coulomb interaction. An obvious way to get around this difficulty is to employ electrically neutral excitations. Here it is discussed how such excitations can be generated on-demand using the same injection principles as in existing electron sources. Namely, with the help of a voltage pulse of a certain shape applied to the Fermi sea or using a driven quantum dot with superconducting correlations. The advantage of the latter approach is the possibility of varying the electron-hole content in the excitation and the possibility of creating a charge-neutral but spin-dipole excitation.

Keywords: Andreev level, on-demand, single-electron, spin-dipole

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Authors: Vidula Shevade, B. J. Nagare, Sajeev Chacko

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First principles simulation, meaning density functional theory (DFT) calculations with plane waves and pseudopotential, has become a prized technique in condensed matter theory. Nanoparticles (NP) have been known to possess good catalytic activities, especially for molecules such as CO, O₂, etc. Among the metal NPs, Aluminium based NPs are also widely known for their catalytic properties. Aluminium metal is a lightweight, excellent electrical, and thermal abundant chemical element in the earth’s crust. Aluminium NPs, when added to solid rocket fuel, help improve the combustion speed and considerably increase combustion heat and combustion stability. Adding aluminium NPs into normal Al/Al₂O₃ powder improves the sintering processes of the ceramics, with high heat transfer performance, increased density, and enhanced thermal conductivity of the sinter. We used VASP and Gaussian 0₃ package to compute the geometries, electronic structure, and bonding properties of Al₁₂Ni as well as its interaction with O₂ and CO molecules. Several MD simulations were carried out using VASP at various temperatures from which hundreds of structures were optimized, leading to 24 unique structures. These structures were then further optimized through a Gaussian package. The lowest energy structure of Al₁₂Ni has been reported to be a singlet. However, through our extensive search, we found a triplet state to be lower in energy. In our structure, the Ni atom is found to be on the surface, which gives the non-zero magnetic moment. Incidentally, O2 and CO molecules are also triplet in nature, due to which the Al₁₂-Ni cluster is likely to facilitate the oxidation process of the CO molecule. Our results show that the most favourable site for the CO molecule is the Ni atom and that for the O₂ molecule is the Al atom that is nearest to the Ni atom. Al₁₂Ni-O₂ and Al₁₂-Ni-CO structures we extracted using VMD. Al₁₂Ni nanocluster, due to in triplet electronic structure configuration, indicates it to be a potential candidate as a catalyst for oxidation of CO molecules.

Keywords: catalyst, gaussian, nanoparticles, oxidation

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Authors: Nisrine Benzbiria, Mohammed Azzi, Mustapha Zertoubi

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2XXX series of aluminum alloys are widely employed in several applications, such as beverages, automotive, and aerospace industries. However, they are particularly prone to localized corrosion, such as pitting, often induced by a difference in corrosion potential measured for intermetallic phases and pure metal. The galvanic cells comprising Al–Cu– Mn–Fe intermetallic phases control cathodically the dissolution rate as oxygen reduction reaction kinetics are privileged on Al–Cu–Mn–Fe particles. Hence, understanding the properties of cathode sites and the processes involved must be carried out. Our interest is to outline the cathodic behavior of AA2024-T3 in sodium sulfate solution using electrochemical techniques. Oxygen reduction reaction (ORR) was investigated in the mixed charge transfer and mass transport regime using the Koutecky-Levich approach. An environmentally benign inhibitor was considered to slow the ORR on the Cu-rich cathodic phases. The surface morphology of the electrodes was investigated with SEM/EDS and AFM. The obtained results were discussed accordingly.

Keywords: AA2024-T3, neutral medium, ORR kinetics, Koutecky-Levich, DFT

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Authors: Strahinja Z. Kovačević, Lidija R. Jevrić, Sanja O. Podunavac Kuzmanović

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The relationship between antibacterial activity of eighteen different substituted benzimidazole derivatives and their molecular characteristics was studied using chemometric QSAR (Quantitative Structure–Activity Relationships) approach. QSAR analysis has been carried out on inhibitory activity towards Staphylococcus aureus, by using molecular descriptors, as well as minimal inhibitory activity (MIC). Molecular descriptors were calculated from the optimized structures. Principal component analysis (PCA) followed by hierarchical cluster analysis (HCA) and multiple linear regression (MLR) was performed in order to select molecular descriptors that best describe the antibacterial behavior of the compounds investigated, and to determine the similarities between molecules. The HCA grouped the molecules in separated clusters which have the similar inhibitory activity. PCA showed very similar classification of molecules as the HCA, and displayed which descriptors contribute to that classification. MLR equations, that represent MIC as a function of the in silico molecular descriptors were established. The statistical significance of the estimated models was confirmed by standard statistical measures and cross-validation parameters (SD = 0.0816, F = 46.27, R = 0.9791, R2CV = 0.8266, R2adj = 0.9379, PRESS = 0.1116). These parameters indicate the possibility of application of the established chemometric models in prediction of the antibacterial behaviour of studied derivatives and structurally very similar compounds.

Keywords: antibacterial, benzimidazole, molecular descriptors, QSAR

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Authors: Asmamaw Yehun, Tsegaye Kassa, Addisu Hunegnaw, Martin Vermeer

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There are various models to estimate the neutral atmospheric parameter values, such as in-suite and reanalysis datasets from numerical models. Accurate estimated values of the atmospheric parameters are useful for weather forecasting and, climate modeling and monitoring of climate change. Recently, Global Navigation Satellite System (GNSS) measurements have been applied for atmospheric sounding due to its robust data quality and wide horizontal and vertical coverage. The Global Positioning System (GPS) solutions that includes tropospheric parameters constitute a reliable set of data to be assimilated into climate models. The objective of this paper is, to estimate the neutral atmospheric parameters such as Wet Zenith Delay (WZD), Precipitable Water Vapour (PWV) and Total Zenith Delay (TZD) using six selected GPS stations in the equatorial regions, more precisely, the Ethiopian GPS stations from 2012 to 2015 observational data. Based on historic estimated GPS-derived values of PWV, we forecasted the PWV from 2015 to 2030. During data processing and analysis, we applied GAMIT-GLOBK software packages to estimate the atmospheric parameters. In the result, we found that the annual averaged minimum values of PWV are 9.72 mm for IISC and maximum 50.37 mm for BJCO stations. The annual averaged minimum values of WZD are 6 cm for IISC and maximum 31 cm for BDMT stations. In the long series of observations (from 2012 to 2015), we also found that there is a trend and cyclic patterns of WZD, PWV and TZD for all stations.

Keywords: atmosphere, GNSS, neutral atmosphere, precipitable water vapour

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Authors: Hamed Hakim, Roderic Archambault, Charles J. Kibert, Maryam Mirhadi Fard

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Changes in the patterns of life in the late 20th and early 21st century have created new challenges for educational systems. Greening the physical environment of school buildings has emerged as a response to some of those challenges and led to the design of energy efficient K-12 school buildings. With the advancement in knowledge and technology, the successful construction of Net Zero Energy Schools, such as the Lady Bird Johnson Middle School demonstrates a cutting edge generation of sustainable schools, and solves the former challenge of attaining energy self-sufficient educational facilities. There are approximately twenty net zero energy K-12 schools in the U.S. of which about six are located in Climate Zone 5 and 6 based on ASHRAE climate zone classification. This paper aims to describe and analyze the current status of energy efficient and NZE schools in Canada. An attempt is made to study existing U.S. energy neutral strategies closest to the climate zones in Canada (zones 5 and 6) and identify the best practices for Canadian schools.

Keywords: Canada K-12 schools, green school, energy efficient, net-zero energy schools

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Authors: Lola Brasseur, Guillaume Caulier, Marie Demeyer, Pascal Gerbaux, Igor Eeckhaut

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Seawater being an ideal dispersing agent, chemical communication stays predominant in marine ecosystems. However, if many molecules acting in chemical heterospecific communication have already been well described in terrestrial ecosystems, only three of these molecules were identified in marine ecosystems. Echinoderms and their symbiotic organisms constitute very good models to study heterospecific chemical communication because each class synthesizes a specific type of molecules and symbioses with echinoderms as hosts are very usual. In this study, the chemical communication that allows the commensal shrimps Tuleariocaris holthuisi Hipeau-Jacquotte, 1965 to live with their host Echinometra mathaei (Blainville, 1825) was investigated. The chemoreception of the shrimp was characterized using olfactometers and it was demonstrated that hosts and synthetic hydroxynaphthoquinones are attractive to the symbiotic shrimps. Hydroxynaphthoquinonic pigments also known as spinochromes are by the way synthesized by sea urchin and involved in all probability in a lot of mechanisms. To our knowledge, this study is the first highlighting the ecological function of naphthoquinones as kairomones. Chemical extractions were also performed on sea urchins in order to analyze and identify their specific hydroxynaphthoquinones using HPLC-ESI-MS. Accurate mass identification and elemental composition have been performed on various organs (gonads, coelomic liquid, digestive system and test) in different morphotypes of Echinometra mathaei for a better understanding of the molecular diversity of these semiochemicals. Moreover, some experiments were performed to investigate the dependence of T. holthuisi for their host. First, the analyses showed that the molecules involved in shrimp pigmentation are the same that the ones involved in E. mathaei, suggesting a potential feeding on the host. Secondly, a substantial shrimp depigmentation and an increase of the mortality rate were demonstrated after the symbionts-host separation which could mean a potential implication of spinochromes in the shrimp metabolism.

Keywords: crustacean, sea urchin, spinochrome, symbiosis

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Authors: Manal Alhazmi, Artem Mishchenko

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A molecular fluids' behavior and interaction with other materials at the nanoscale is a complex process. Nanoscale fluids behave so differently than macroscale fluids and interact with other materials in unique ways. It is, therefore, feasible to understand the molecular behavior of H₂O in such two-dimensional nanoscale systems by studying (CaSO4-2H2O), commonly known as gypsum. In the present study, spectroscopic measurements on a 2D structure of exfoliated gypsum crystals are carried out by Raman and IR spectroscopy. An array of gypsum flakes with thicknesses ranging from 8nm to 100nm were observed and analyzed for their Raman and IR spectrum. Water molecules stretching modes spectra lines were also measured and observed in nanoscale gypsum flakes and compared with those of bulk crystals. CaSO4-2H2O crystals have Raman and infrared bands at 3341 cm-1 resulting from the weak hydrogen bonds between the water molecules. This internal vibration of water molecules, together with external vibrations with other atoms, are responsible for these bands. There is a shift of about 70 cm-1 In the peak position of thin flakes with respect to the bulk crystal, which is a result of the different atomic arrangement from bulk to thin flake on the nano scale. An additional peak was observed in Raman spectra around 2910-3137 cm⁻¹ in thin flakes but is missing in bulk crystal. This additional peak is attributed to a combined mode of water internal (stretching mode at 3394cm⁻¹) and external vibrations. In addition to Raman and infra- red analysis of gypsum 2D structure, electrical measurements were conducted to reveal the water molecules transport behavior in such systems. Electrical capacitance of the fabricated device is measured and found to be (0.0686 *10-12) F, and the calculated dielectric constant (ε) is (12.26).

Keywords: gypsum, infra-red spectroscopy, raman spectroscopy, H₂O behavior

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Authors: Mastaneh Safarnejad Shad, Wim Dehaen, Steven De Jonghe

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Since CXCR4 is the main coreceptor of HIV-1 and plays an important role in human immunodeficiency virus (HIV) entry, numerous efforts were directed towards the discovery of new classes of small molecules that act as CXCR4 antagonists. In addition, CXCR4 antagonists are potentially useful in the treatment of several other disorders, such as cancer cell metastasis, leukemia cell proliferation, rheumatoid arthritis, and pulmonary fibrosis. Since AMD3100 (plerixafor) is the only CXCR4 antagonist which obtained approval by the Food and Drug Administration (FDA), we were motivated to investigate a new category of molecules as CXCR4 antagonists. Most of the scaffolds which have been studied so far as CXCR4 antagonists are based on the tetrahydroquinoline (THQ) moiety in which AMD11070 (mavorixafor), GSK-812394, and TIQ15 displayed the most potent CXCR4 antagonism. Due to the high potency of these scaffolds, two different series of compounds were prepared in this work. In the first set, the THQ moiety is coupled to an amine chain and various isoquinoline derivatives (prepared by an in-house developed triazolization strategy), of which the upper part of molecules is identical to AMD11070 and TIQ15. In the second category of compounds, the THQ moiety was simplified by the synthesis of a substituted pyridine moiety. In order to investigate if CXCR4 antagonism requires the presence of an isoquinoline moiety, the corresponding pyridine analogues were also prepared. In both series of compounds, potent CXCR4 antagonism was noticed.

Keywords: CXCR4 coreceptor, CXCR4 antagonists, HIV inhibitor, tetrahydroquinoline

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Authors: Sakiru Badmos, David R. Cole, Alberto Striolo

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It is known that confinement in nm-size pores affects many structural and transport properties of water and co-existing volatile species. Of particular interest for fluids in sub-surface systems, in catalysis, and in separations are reports that confinement can enhance the solubility of gases in water. Equilibrium molecular dynamics simulations were performed for aqueous H₂S confined in slit-shaped silica pores at 313K. The effect of pore width on the H₂S solubility in water was investigated. Other properties of interest include the molecular distribution of the various fluid molecules within the pores, the hydration structure for solvated H₂S molecules, and the dynamical properties of the confined fluids. The simulation results demonstrate that confinement reduces the H₂S solubility in water and that the solubility increases with pore size. Analysis of spatial distribution functions suggests that these results are due to perturbations on the coordination of water molecules around H₂S due to confinement. Confinement is found to dampen the dynamical properties of aqueous H₂S as well. Comparing the results obtained for aqueous H₂S to those reported elsewhere for aqueous CH₄, it can be concluded that H₂S permeates hydrated slit-shaped silica nano-pores faster than CH₄. In addition to contributing to better understanding the behavior of fluids in subsurface formations, these observations could also have important implications for developing new natural gas sweetening technologies.

Keywords: confinement, interfacial properties, molecular dynamic simulation, sub-surface formations

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Authors: I. Turk Cakir, B. Hacisahinoglu, S. Kartal, A. Yilmaz, A. Yilmaz, Z. Uysal, O. Cakir

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In the search for new physics beyond the Standard Model, Flavour Changing Neutral Current (FCNC) is a good research field in terms of the observability at future colliders. Increased Higgs production with higher energy and luminosity in colliders is essential for verification or falsification of our knowledge of physics and predictions, and the search for new physics. Prospective electron-proton collider constituent of the Future Circular Collider project is FCC-eh. It offers great sensitivity due to its high luminosity and low interference. In this work, thq FCNC interaction vertex with off-shell top quark decay at electron-proton colliders is studied. By using MadGraph5_aMC@NLO multi-purpose event generator, observability of tuh and tch couplings are obtained with equal coupling scenario. Upper limit on branching ratio of tree level top quark FCNC decay is determined as 0.012% at FCC-eh with 1 ab ^−1 luminosity.

Keywords: FCC, FCNC, Higgs Boson, Top Quark

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Authors: Betim Bahtiri, B. Arash, R. Rolfes

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Epoxy-based materials are frequently exposed to high-humidity environments in many engineering applications. As a result, their material properties would be degraded by water absorption. A full characterization of the material properties under hygrothermal conditions requires time- and cost-consuming experimental tests. To gain insights into the physics of diffusion mechanisms, atomistic simulations have been shown to be effective tools. Concerning the diffusion of water in polymers, spatial trajectories of water molecules are obtained from molecular dynamics (MD) simulations allowing the interpretation of diffusion pathways at the nanoscale in a polymer network. Conventional MD simulations of water diffusion in amorphous polymers lead to discrepancies at low temperatures due to the short timescales of the simulations. In the proposed model, this issue is solved by using a combined scheme of autonomous basin climbing (ABC) with kinetic Monte Carlo and reactive MD simulations to investigate the diffusivity of water molecules in epoxy resins across a wide range of temperatures. It is shown that the proposed simulation framework estimates kinetic properties of water diffusion in epoxy resins that are consistent with experimental observations and provide a predictive tool for investigating the diffusion of small molecules in other amorphous polymers.

Keywords: epoxy resins, water diffusion, autonomous basin climbing, kinetic Monte Carlo, reactive molecular dynamics

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Authors: Bongmun Kang, Kagnari Yamakawa, Yoshihisa Hagihara, Yuji Ito, Michimasa Kishimoto, Yoichi Kumada

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The PMMA-tag was genetically fused with the C-terminal region of VHH molecules. This antibody, VHH, is known as a single-chain domain, which is devoid of light chains. The PMMA-tag, which could affect the isoelectric point (pI) changeable with a charge of amino acid in VHHs were closely related to the solubility of VHH molecules during refolding. The genetic fusion of PMMA-tag to C-terminal region of VHHs significantly affects the recovery of their soluble protein during refolding by 50 mM TAPS at pH 8.5. It could be refolded with a recovery of more than 95% by dialysis at pH 8.5. A marked difference in the antigen-binding activities in the adsorption state was significantly high in VHH-PM compared to the wild type of VHH. There are approximately 8-fold differences in the antigen-binding activities in the adsorption state between VHH-PM and VHH.

Keywords: VHH, PMMA-tag, isoelectric point, pH, Solubility, refolding, immobilization, ELISA

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Authors: Nazanin Gerami, Shirin Adlparvar

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In the present time in the laboratory, one can create an ionized gas, that is to say, plasma from room temperature up to ten times more than the temperature of the sun center (150,000,000). All these temperature spectrums of plasma have applications in different disciplines, including dentistry, medicine, science, surface treatment, nuclear waste disinfection, nuclear fusion technology, etc. However, for the sick of simplicity, all these plasma temperature spectrums are classified as cold or low-pressure non-thermal plasma and warm or high-pressure equilibrium plasma. The cold plasma, as we are interested in this paper, exists at lower ion and neutral temperatures with respect to electron temperature, but in the equilibrium plasma, the temperatures of ion and electron are fairly equal. The cold plasma is a partially ionized gas comprising ions, electrons, ultraviolet photons and reactive neutrals such as radicals, excited and ground-state molecules. Cold atmospheric pressure plasmas are widely used in diverse fields of dental medicine, such as the titanium surface of dental implants, which helps in reducing contact angle and supporting the spread of osteoblastic cells and is known to aid in osteoblastic proliferation and osseointegration, thus increasing the success rates of implants. This article focuses on the anticipated uses of a newly designed water-cooled adjustable cathode cold atmospheric pressure plasma Jet (CAPPJ) for titanium surface treatment in dental implant placement.

Keywords: CAPPJ, surface modification, osseointegration, plasma medicine, dentistry

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Authors: Kumbharkhane Ashok

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The time domain dielectric relaxation spectroscopy (TDRS) probes the interaction of a macroscopic sample with a time-dependent electrical field. The resulting complex permittivity spectrum, characterizes amplitude (voltage) and time scale of the charge-density fluctuations within the sample. These fluctuations may arise from the reorientation of the permanent dipole moments of individual molecules or from the rotation of dipolar moieties in flexible molecules, like polymers. The time scale of these fluctuations depends on the sample and its relative relaxation mechanism. Relaxation times range from some picoseconds in low viscosity liquids to hours in glasses, Therefore the DRS technique covers an extensive dynamical process, its corresponding frequency range from 10-4 Hz to 1012 Hz. This inherent ability to monitor the cooperative motion of molecular ensemble distinguishes dielectric relaxation from methods like NMR or Raman spectroscopy which yield information on the motions of individual molecules. An experimental set up for Time Domain Reflectometry (TDR) technique from 10 MHz to 30 GHz has been developed for the aqueous solutions. This technique has been very simple and covers a wide band of frequencies in the single measurement. Dielectric Relaxation Spectroscopy is especially sensitive to intermolecular interactions. The complex permittivity spectra of aqueous solutions have been fitted using Cole-Davidson (CD) model to determine static dielectric constants and relaxation times for entire concentrations. The heterogeneous molecular interactions in aqueous solutions have been discussed through Kirkwood correlation factor and excess properties.

Keywords: liquid, aqueous solutions, time domain reflectometry

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Authors: Shazia Mannan, Zunera Khalid, Hammad-Ul-Mubeen

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Wingless type Mouse mammary tumor virus (MMTV) Integration site-10B (Wnt10B) is an important member of the Wnt protein family that functions as cellular messenger in paracrine manner. Aberrant Wnt10B activity is the cause of several abnormalities including cancers of breast, cervix, liver, gastric tract, esophagus, pancreas as well as physiological problems like obesity, and osteoporosis. The objective of this study was to determine the possible inhibitors against aberrant expression of Wnt10B in order to prevent and treat the physiological disorders associated with it. Wnt10B3D structure was predicted by using comparative modeling and then analyzed by PROCHECK, Verify3D, and Errat. The model having 84.54% quality value was selected and acylated to satisfy the hydrophobic nature of Wnt10B. For search of inhibitors, virtual screening was performed on Natural Products (NP) database. The compounds were filtered and ligand-based screening was performed using the antagonist for mouse Wnt-3A. This resulted in a library of 272 unique compounds having most potent drug like activities for Wnt-4. Out of the 271 molecules analyzed three small molecules ZINC35442871, ZINC85876388, and ZINC00754234 having activity against Wnt4 abbarent expression were found common through docking experiment of Wnt10B. It is concluded that the three molecules ZINC35442871, ZINC85876388, and ZINC00754234 can be considered as lead compounds for performing further drug designing experiments against aberrant Wnt expressions.

Keywords: Wnt10B inhibitors, comparative computational studies, proto-oncogene, molecular docking

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Authors: David Martinez-Pernia, Alvaro Rivera-Rei, Alejandro Troncoso, Gonzalo Forno, Andrea Slachevsky, David Huepe, Victoria Silva-Mack, Jorge Calderon, Mayte Vergara, Valentina Carrera

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Background: Recent theories in the field of emotions have taken the relevance of motor control beyond a system related to personal autonomy (walking, running, grooming), and integrate it into the emotional dimension. However, to our best knowledge, there are no studies that specifically investigate how emotional stimuli related to motor control modify emotional states in terms of postural control and phenomenological experience. Objective: The main aim of this work is to investigate the emotions produced by stimuli of bodily imbalance (neutral, pleasant and unpleasant) in the postural control and the phenomenological experience of young, healthy adults. Methodology: 46 healthy young people are shown emotional videos (neutral, pleasant, motor unpleasant, and non-motor unpleasant) related to the body imbalance. During the period of stimulation of each of the videos (60 seconds) the participant is standing on a force platform to collect temporal and spatial data of postural control. In addition, the electrophysiological activity of the heart and electrodermal activity is recorded. In relation to the two unpleasant conditions (motor versus non-motor), a phenomenological interview is carried out to collect the subjective experience of emotion and body perception. Results: Pleasant and unpleasant emotional videos have significant changes with respect to the neutral condition in terms of greater area, higher mean velocity, and greater mean frequency power on the anterior-posterior axis. The results obtained with respect to the electrodermal response was that the pleasurable and unpleasant conditions produced a significant increase in the phasic component with respect to the neutral condition. Regarding the electrophysiology of the heart, no significant change was found in any condition. Phenomenological experiences in the two unpleasant conditions differ in body perception and the emotional meaning of the experience. Conclusion: Emotional stimuli related to bodily imbalance produce changes in postural control, electrodermal activity, and phenomenological experience. This experimental setting could be relevant to be implemented in people with motor disorders (Parkinson, Stroke, TBI) to know how emotions affect motor control.

Keywords: body imbalance stimuli, emotion, phenomenological experience, postural control

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Authors: Z. Derikvand, M. Dusek, V. Eigner

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One dimensional coordination polymer of Cdᴵᴵ based on pyrazine (pz) and 3-nitrophthalic acid (3-nphaH₂), namely poly[[diaqua bis(3-nitro-2-carboxylato-1-carboxylic acid)(µ₂-pyrazine) cadmium(II)]dihydrate], {[Cd(3-nphaH)2(pz)(H₂O)₂]. 2H₂O}ₙ was prepared and characterized. The asymmetric unit consists of one Cdᴵᴵ center, two (3-nphaH)– anions, two halves of two crystallographically distinct pz ligands, two coordinated and two uncoordinated water molecules. The Cdᴵᴵ cation is surrounded by four oxygen atoms from two (3-nphaH)– and two water molecules as well as two nitrogen atoms from two pz ligands in distorted octahedral geometry. Complicated hydrogen bonding network accompanied with N–O···π and C–O···π stacking interactions leads to formation of a 3D supramolecular network. Commonly, this kind of C–O–π and N–O···π interaction is detected in electron-rich CO/NO groups of (3-nphaH)– ligand and electron-deficient π-system of pyrazine.

Keywords: supramolecular chemistry, Cd coordination polymer, crystal structure, 3-nithrophethalic acid

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Authors: Jenny Radeva, Anke-Gundula Roth, Christian Goebbert, Robert Niestroj-Pahl, Lars Daehne, Axel Wolfram, Juergen Wiese

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The technological advantages of ceramic filtration elements were combined with polyelectrolyte films in the development process of hybrid membrane for the elimination of pharmaceuticals from Aquarius solutions. Previously extruded alumina ceramic membranes were coated with nanosized polyelectrolyte films using Layer-by-Layer technology. The polyelectrolyte chains form a network with nano-pores on the ceramic surface and promote the retention of small molecules like pharmaceuticals and microplastics, which cannot be eliminated using standard ultrafiltration methods. Additionally, the polyelectrolyte coat contributes with its adjustable (based on application) Zeta Potential for repulsion of contaminant molecules with opposite charges. Properties like permeability, bubble point, pore size distribution and Zeta Potential of ceramic and hybrid membranes were characterized using various laboratory and pilot tests and compared with each other. The most significant role for the membrane characterization played the filtration behavior investigation, during which retention against widely used pharmaceuticals like Diclofenac, Ibuprofen and Sulfamethoxazol was subjected to series of filtration tests. The presented study offers a new perspective on nanosized molecules removal from aqueous solutions and shows the importance of combined techniques application for the elimination of pharmaceutical contaminants from drinking water.

Keywords: water treatment, hybrid membranes, layer-by-layer coating, filtration, polyelectrolytes

Procedia PDF Downloads 146

Authors: Soo Min Kim, Soo-Won Chae, Soung-Yon Kim, Haea Lee, Ju Yong Kang, Juneyong Lee, Seung-Ho Han

Abstract:

Reverse total shoulder arthroplasty (RTSA) has become an effective treatment option for cuff tear arthropathy and massive, irreparable rotator cuff tears and indications for its use are expanding. Numerous methods for optimal fixation of the glenoid component have been suggested, such as inferior overhang, inferior tilt, to maximize initial fixation and prevent glenoid component loosening. The inferior tilt fixation of a glenoid component has been suggested, which is expected to decrease scapular notching and to improve the stability of a glenoid component fixation in reverse total shoulder arthroplasty. Inferior tilt fixation of the glenoid component has been suggested, which can improve stability and, because it provides the most uniform compressive forces and imparts the least amount of tensile forces and micromotion, reduce the likelihood of mechanical failure. Another study reported that glenoid component inferior tilt improved impingement-free range of motion as well as minimized the scapular notching. Several authors have shown that inferior tilt of a glenoid component reduces scapular notching. However, controversy still exists regarding its importance in the literature. In this study the influence of inferior tilt fixation on the primary stability of a glenoid component has been investigated. Finite element models were constructed from cadaveric scapulae and glenoid components were implanted with neutral and 10° inferior tilts. Most previous biomechanical studies regarding the effect of glenoid component inferior tilt used a solid rigid polyurethane foam or sawbones block, not cadaveric scapulae, to evaluate the stability of the RTSA. Relative micromotions at the bone-glenoid component interface, and the distribution of bone stresses under the glenoid component and around the screws were analyzed and compared between neutral and 10° inferior tilt groups. Contact area between bone and screws and cut surface area of the cancellous bone exposed after reaming of the glenoid have also been investigated because of the fact that cancellous and cortical bone thickness vary depending on the resection level of the inferior glenoid bone. The greater relative micromotion of the bone-glenoid component interface occurred in the 10° inferior tilt group than in the neutral tilt group, especially at the inferior area of the bone-glenoid component interface. Bone stresses under the glenoid component and around the screws were also higher in the 10° inferior tilt group than in the neutral tilt group, especially at the inferior third of the glenoid bone surface under the glenoid component and inferior scapula. Thus inferior tilt fixation of the glenoid component may adversely affect the primary stability and longevity of the reverse total shoulder arthroplasty.

Keywords: finite element analysis, glenoid component, inferior tilt, reverse total shoulder arthroplasty

Procedia PDF Downloads 271

Authors: Benlaifa Meriem, Berredjem Hajira, Bouasla Radia, Berredjem Malika, Djebar Med Reda

Abstract:

Toxoplasmosis is a cosmopolitan infection due to Toxoplasma gondii (T.gondii). It is a significant cause of congenital disease and an important opportunistic pathogen which has become a worldwide increasing problem due to the AIDS epidemic. Current available drugs do not give satisfactory results and often have only a static and several adverse side effects as it is the case of pyrimethamine. So, the need to develop and evaluate new drugs is critical. The purpose of this study is to investigate the in vitro and in vivo effects of the new chiral N-acylsulfonamide bis-oxazolidin-2-ones on T.gondii. In this study, anti-T.gondii RH strain activities, of two new chiral N-acylsulfonamide bis-oxazolidin-2-ones were evaluated in vitro, using a MRC-5 fibroblast tissue cultures to determine the concentration that inhibit parasite multiplication by 50% (IC50) of each drug and in vivo, by PCR detection of the tachyzoites in mice ascites after new molecules treatment, using the 35-fold repetitive B1 gene of T.gondii. The in vitro results demonstrated that the treatment with the tested molecules decreased the amount of tachyzoites in cell culture in a dose-dependent manner. The inhibition was complete for concentrations over 4 mg/ml. The IC50 of Mol 1 and Mol 2 were 1.5 and 3 mg/ml, respectively, and were quite similar to the control one (2 mg/ml). The Mol 1 was highly active against T.gondii in cell cultures than Mol 2; these results were similar to those of sulfadiazine-treated group (p < 0.05). Toxoplasma-specific DNA was demonstrated in all ascites samples from infected mice of the different tested groups. Mol 1 showed better effect than Mol 2, but it did not completely inhibit the parasite proliferation. The intensity of amplification products increased when the treatment started late after infection. These findings suggest continuous parasite replication despite the treatment. In conclusion, our results showed a promising treatment effect of the tested molecules and suggest that in vitro, the Mol 1, and Mol 2 have a dose-dependent effect and a high cytotoxicity on the studied cells. The present study revealed that concentration and duration of tested molecules treatment are major factors that influence the course of Toxoplasma infection in infected mice.

Keywords: cytotoxicity, PCR, sulfonamide, Toxoplasma gondii

Procedia PDF Downloads 482

Authors: Blessing Atim Aderibigbe

Abstract:

A series of amine/ester-linked hybrid compounds containing pharmacophores, such as ursolic acid, oleanolic acid, ferrocene and bisphosphonates, were synthesized in an attempt to develop potent antibacterial and anticancer agents. Their structures were analyzed and confirmed using Nuclear Magnetic Resonance, Fourier Transform Infrared Spectroscopy, and mass spectroscopy. All the synthesized hybrid compounds were evaluated for their antibacterial activities against eleven selected bacterial strains using a serial dilution method. Some of the compounds displayed significant antibacterial activity against most of the bacterial and fungal strains. In addition, the in vitro cytotoxicity of these compounds was also performed against selected cancer cell lines. Some of the compounds were also found to be more active than their parent compounds, revealing the efficacy of designing hybrid molecules using plant-based bioactive agents.

Keywords: ursolic acid, hybrid drugs, oleanolic acid, bisphosphonates

Procedia PDF Downloads 57

Authors: Saba Pajuhan, Afshin Farahbakhsh, S. M. M. Dastgheib

Abstract:

Biosurfactants and bioemulsifiers are a structurally diverse group of surface-active molecules synthesized by microorganisms, they are amphipathic molecules which reduce surface and interfacial tensions and widely used in pharmaceutical, cosmetic, food and petroleum industries. In this paper, several methods of bioemulsifer synthesis and purification by Bacillus licheniformis strains (namely ACO1, PTCC 1595 and ACO4) were investigated. Strains were grown in nutrient broth with different conditions in order to get maximum production of bioemulsifer. The purification of bio emulsifier and the quality evaluation of the product was done by adding sulfuric acid (H₂SO₄) (98%), Ethanol or HCl to the solution followed by centrifuging. To determine the optimal conditions yielding the highest bioemulsifier production, the effect of various carbon and nitrogen sources, temperature, NaCl concentration, pH, O₂ levels, incubation time are indispensable and all of them were highly effective in bioemulsifiers production.

Keywords: biosurfactant, bioemulsifier, purification, surface tension, interfacial tension

Procedia PDF Downloads 250

Authors: Seokyoon Moon, Yun-Ho Ahn, Heejoong Kim, Sujin Hong, Yunseok Lee, Youngjune Park

Abstract:

Gas hydrate is a non-stoichiometric crystalline compound consisting of host water-framework and low molecular weight guest molecules. Small gaseous molecules such as CH₄, CO₂, and N₂ can be captured in the host water framework lattices of the gas hydrate with specific temperature and pressure conditions. The three well-known crystal structures of structure I (sI), structure II (sII), and structure H (sH) are determined by the size and shape of guest molecules. In this study, we measured the phase equilibria of binary (2,2-dimethyl-1-propanol + CO₂, CH₄, N₂) hydrates to explore their fundamental thermodynamic characteristics. We identified the structure of the binary gas hydrate by employing synchrotron high-resolution powder diffraction (HRPD), and the guest distributions in the lattice of gas hydrate were investigated via dispersive Raman and ¹³C solid-state nuclear magnetic resonance (NMR) spectroscopies. The end-to-end distance of 2,2-dimethyl-1-propanol was calculated to be 7.76 Å, which seems difficult to be enclathrated in large cages of sI or sII. However, due to the flexibility of the host water framework, binary hydrates of sI or sII types can be formed with the help of small gas molecule. Also, the synchrotron HRPD patterns revealed that the binary hydrate structure highly depends on the type of help gases; a cubic Fd3m sII hydrate was formed with CH₄ or N₂, and a cubic Pm3n sI hydrate was formed with CO₂. Interestingly, dispersive Raman and ¹³C NMR spectra showed that the unique tuning phenomenon occurred in binary (2,2-dimethyl-1-propanol + CO₂) hydrate. By optimizing the composition of NPA, we can achieve both thermodynamic stability and high CO₂ storage capacity for the practical application to CO₂ capture.

Keywords: clathrate, gas hydrate, neopentyl alcohol, CO₂, tuning phenomenon

Procedia PDF Downloads 215

Authors: Ioannis Binas, Marios Moschakis

Abstract:

Electrical faults in transmission and distribution networks can have great impact on the electrical equipment used. Fault effects depend on the characteristics of the fault as well as the network itself. It is important to anticipate the network’s behavior during faults when planning a new equipment installation, as well as troubleshooting. Moreover, working backwards, we could be able to estimate the characteristics of the fault when checking the perceived effects. Different transformer winding connections dominantly used in the Greek power transfer and distribution networks and the effects of 1-phase to neutral, phase-to-phase, 2-phases to neutral and 3-phase faults on different locations of the network were simulated in order to present voltage sag characteristics. The study was performed on a generic network with three steps down transformers on two voltage level buses (one 150 kV/20 kV transformer and two 20 kV/0.4 kV). We found that during faults, there are significant changes both on voltage magnitudes and on phase angles. The simulations and short-circuit analysis were performed using the PSCAD simulation package. This paper presents voltage characteristics calculated for the simulated network, with different approaches on the transformer winding connections during symmetrical and asymmetrical faults on various locations.

Keywords: Phase angle shift, power quality, transformer winding connections, voltage sag propagation

Procedia PDF Downloads 112