Search results for: molecular oxygen

Authors: Yiyuan David Hu, Alex Lindqwister, Samuel B. Klein, Karen Moodie, Norman A. Paradis

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Introduction: Pseudo-Pulseless Electrical Activity (p-PEA) is a lifeless form of profound cardiac shock characterized by measurable cardiac mechanical activity without clinically detectable pulses. Patients in pseudo-PEA carry different prognoses than those in true PEA and may require different therapies. End-tidal carbon dioxide (ET-CO2) has been studied in ventricular fibrillation and true PEA but in p-PEA. We utilized an hypoxic porcine model to characterize the performance of ET-CO2 in resuscitation from p-PEA. Hypothesis: Capnography correlates to the number of required interventions for resuscitation from p-PEA. Methods: Female swine (N = 14) under intravenous anesthesia were instrumented with aortic and right atrial micromanometer pressure. ECG and ET-CO2 were measured continuously. p-PEA was induced by ventilation with 6% oxygen in 94% nitrogen and was defined as a systolic aortic (Ao) pressure less than 40 mmHg. Pigs were grouped based on the interventions required to achieve ROSC: 100%O2, 100%O2 + CPR, 100%O2 + CPR + epinephrine. Results: End tidal CO2 reliably predicted O2 therapy vs CPR-based interventions needed for resuscitation (Figure 1). Pigs who would recover with 100%O2 only had a mean ET-CO2 slope of 0.039 ± 0.013 [ R2 = 0.68], those requiring oxygen + CPR had a slope of -0.15 ± 0.016 [R2 = 0.95], and those requiring oxygen + CPR + epinephrine had a slope of -0.12 ± 0.031 [R2 = 0.79]. Conclusions: In a porcine model of hypoxic p-PEA, measured ET-CO2 appears to be strongly correlated with the required interventions needed for ROSC. If confirmed clinically, these results indicate that ET-CO2 may be useful in guiding therapy in patients suffering p-PEA cardiac arrest.

Keywords: pseudo-PEA, resuscitation, capnography, hypoxic pseudo-PEA

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Authors: A. Rezaei, M. Huisman, W. Van Paepegem

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Atomic interactions in molecular systems are mainly studied by particle mechanics. Nevertheless, researches have also put on considerable effort to simulate them using continuum methods. In early 2000, simple equivalent finite element models have been developed to study the mechanical properties of carbon nanotubes and graphene in composite materials. Afterward, many researchers have employed similar structural simulation approaches to obtain mechanical properties of nanostructured materials, to simplify interface behavior of fiber-reinforced composites, and to simulate defects in carbon nanotubes or graphene sheets, etc. These structural approaches, however, are limited to small deformations due to complicated local rotational coordinates. This article proposes a method for the finite element simulation of molecular mechanics. For ease in addressing the approach, here it is called Structural Finite Element Molecular Modeling (SFEMM). SFEMM method improves the available structural approaches for large deformations, without using any rotational degrees of freedom. Moreover, the method simulates molecular conformation, which is a big advantage over the previous approaches. Technically, this method uses nonlinear multipoint constraints to simulate kinematics of the atomic multibody interactions. Only truss elements are employed, and the bond potentials are implemented through constitutive material models. Because the equilibrium bond- length, bond angles, and bond-torsion potential energies are intrinsic material parameters, the model is independent of initial strains or stresses. In this paper, the SFEMM method has been implemented in ABAQUS finite element software. The constraints and material behaviors are modeled through two Fortran subroutines. The method is verified for the bond-stretch, bond-angle and bond-torsion of carbon atoms. Furthermore, the capability of the method in the conformation simulation of molecular structures is demonstrated via a case study of a graphene sheet. Briefly, SFEMM builds up a framework that offers more flexible features over the conventional molecular finite element models, serving the structural relaxation modeling and large deformations without incorporating local rotational degrees of freedom. Potentially, the method is a big step towards comprehensive molecular modeling with finite element technique, and thereby concurrently coupling an atomistic domain to a solid continuum domain within a single finite element platform.

Keywords: finite element, large deformation, molecular mechanics, structural method

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Authors: Caroline E. Mendes, Alberto C. Badino

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Pneumatic reactors have been widely employed in various sectors of the chemical industry, especially where are required high heat and mass transfer rates. This study aimed to obtain correlations that allow the prediction of gas hold-up (Ԑ) and volumetric oxygen transfer coefficient (kLa), and compare these values, for three models of pneumatic reactors on two scales utilizing Newtonian fluids. Values of kLa were obtained using the dynamic pressure-step method, while  was used for a new proposed measure. Comparing the three models of reactors studied, it was observed that the mass transfer was superior to draft-tube airlift, reaching  of 0.173 and kLa of 0.00904s-1. All correlations showed good fit to the experimental data (R2≥94%), and comparisons with correlations from the literature demonstrate the need for further similar studies due to shortage of data available, mainly for airlift reactors and high viscosity fluids.

Keywords: bubble column, internal loop airlift, gas hold-up, kLa

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Authors: Bakhtishod Matmuratov, Sakhiba Madraximova, Rakhmat Esanov, Alimjan Matchanov

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Studies have been performed to obtain complexes of glycyrrhizic acid and kinetins in a 2:1 ratio. The complex of glycyrrhizic acid and kinetins in a 2:1 ratio was considered evidence of the formation of a molecular complex by determining the molecular masses using chromato-mass spectroscopy and analyzing the IR spectra.

Keywords: monoammonium salt of glycyrrhizic acid, glycyrrhizic acid, supramolecular complex, isomolar series, IR spectroscopy

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Authors: M. Shahina, K. Fakruddin, C. M. Subhan, S. Rangappa

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In this work, two mixtures with equal concentrations of 1) 4ꞌ-(6-(4-(pentylamino) methyl)-3-hydroxyphenoxy) hexyloxy) biphenyl-4-carbonitrile+-4-((4-(hexyloxy) benzylidene) amino) phenyl 4-butoxy benzoate and 2) 4ꞌ - (6-(4-(hexylamino) methyl)-3-hydroxyphenoxy) hexyloxy) biphenyl-4-carbonitrile+-4-((4-(octyloxy) benzylidene) amino) phenyl 4-butoxy benzoate, have been prepared. The transition temperature and optical texture are observed by using thermal microscopy. Density and birefringence studies are carried out on the above liquid crystalline mixtures. Using density and refractive indices data, the molecular polarizabilities are evaluated by using well-known Vuks and Neugebauer models. The molecular polarizability is also evaluated theoretically by Lippincott δ function model. The results reveal that the polarizability values are same in both experimental and theoretical methods.

Keywords: liquid crystals, optical textures, transition temperature, birefringence, polarizability

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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: Sumit Sharma, Rakesh Chandra, Pramod Kumar, Navin Kumar

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Molecular dynamics (MD) simulation has been used to study the effect of carbon nanofiber (CNF) volume fraction (Vf) and aspect ratio (l/d) on mechanical properties of CNF reinforced polypropylene (PP) composites. Materials Studio 5.5 has been used as a tool for finding the modulus and damping in composites. CNF composition in PP was varied by volume from 0 to 16%. Aspect ratio of CNF was varied from l/d=5 to l/d=100. To the best of the knowledge of the authors, till date there is no study, either experimental or analytical, which predict damping for CNF-PP composites at the nanoscale. Hence, this will be a valuable addition in the area of nanocomposites. Results show that with only 2% addition by volume of CNF in PP, E11 increases 748%. Increase in E22 is very less in comparison to the increase in E11. With increase in CNF aspect ratio (l/d) till l/d=60, the longitudinal loss factor (η11) decreases rapidly. Results of this study have been compared with those available in literature.

Keywords: carbon nanofiber, elasticity, mechanical properties, molecular dynamics

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Authors: Kiran Jose, Anjana J. G., Venu Anand, Aswathi R. Nair

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This work investigates the change in structural, optical, and electrical properties of Zinc Oxynitride (ZnON) thin film when annealed in different atmospheres. ZnON film is prepared by reactively sputtering the Zinc target using argon, oxygen, and nitrogen. The deposited film is annealed for one hour at 3250C in the Vaccum condition and Nitrogen and oxygen atmospheres. XRD and Raman spectroscopy is used to study the structural properties of samples. The current conduction mechanism is examined by extracting voltage versus current characteristics on a logarithmic scale, and the optical response is quantified by analyzing persistent photoconductivity (PPC) behavior. This study proposes the optimum annealing atmosphere for ZnON thin film for a better transistor and photosensor application.

Keywords: Zinc oxynitride, thin film, annealing, DC sputtering

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Authors: Alya Harichane, Abderraouf Achour, Abdelbaki Benmounah

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The main difficulty encountered in the formulation of high-performance concrete (HPC) consists in choosing the most efficient cement-superplasticizer pair allowing to obtain maximum water reduction, good workability of the concrete in the fresh state, and very good mechanical resistance in the hardened state. The aim of this work is to test the efficiency of three polycarboxylate ether-based superplasticizers (PCE) marketed in Algeria with CEMI 52.5 R cement and to study the effect of chemical structure of PCE on zeta potential, rheological and mechanical properties of cement pastes. The property of the polymers in cement was tested by a Malvern Zetasizer 2000 apparatus and VT 550 viscometer. Results showed that the zeta potential and its rheological properties are related to the molecular weight and the density carboxylic of PCE. The PCE with a moderate molecular weight and the highest carboxylic groups had the best dispersion (high value of zeta potential) and lowest viscosity. The effect of the chemical structure of PCEs on mechanical properties is evaluated by the formulation of cement mortar with these PCEs. The result shows that there is a correlation between the zeta potential of polymer and the compressive strength of cement paste.

Keywords: molecular weight, polycarboxylate-ether superplasticizer, rheology, zeta potential

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Authors: Chaudhari S. G., Saxena, S.

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We systematically and quantitatively investigated the effect of glucose as a model of natural molecular crowding agent on the structure and thermodynamics of Watson-Crick base paired three duplexes (named as D1, D2 and D3) of different base compositions and lengths. Structural analyses demonstrated that duplexes (D1 and D2) folded into B-form with different cations in the absence and presence of glucose while duplex (D3) folded into mixed A and B-form. Moreover, we demonstrated that the duplex was more stable in the absence of glucose, and marginally destabilized in its presence because glucose act as a weak structure breaker on the tetrahedral network of water. In the absence of glucose, the values of ΔG°25 for duplex (D1) were -13.56, -13.76, -12.46, and -12.36 kcal/mol, for duplex (D2) were -13.64, -12.93, -12.86, and -12.30 kcal/mol, for duplex (D3) were -10.05, -11.76, -9.91, -9.70 kcal/mol in the presence of Na+, K+, Na+ + Mg++ and K+ + Mg++ respectively. At high concentration of glucose (1:10000), there was increase in ΔG°25 for duplex (D1) -12.47, -12.37, -11.96, -11.55 kcal/mol, for duplex (D2) -12.37, -11.47, -11.98, -11.01 kcal/mol and for duplex (D3) -8.47, -9.17, -9.16, -8.66 kcal/mol. Our results provide the information that structure and stability of DNA duplex depends on the structure of molecular crowding agent present in its close vicinity. In this study, I have taken the hydration of simple sugar as an essential model for understanding interactions between hydrophilic groups and interfacial water molecules and its effect on hydrogen bonded DNA duplexes. On the basis of these relatively simple building blocks I hope to gain some insights for understanding more generally the properties of sugar–water–salt systems with DNA duplexes.

Keywords: natural molecular crowding, DNA Duplex, structure of DNA, bioengineering and life sciences

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Authors: Soheil Zorofchian Moghadamtousi, Habsah Abdul Kadir, Mohammadjavad Paydar, Elham Rouhollahi, Hamed Karimian

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The present study was designed to evaluate the molecular mechanisms of Annona muricata leaves ethyl acetate extract (AMEAE) against lung cancer A549 cells. Cell viability analysis revealed the selective cytotoxic effect of AMEAE towards A549 cells. Treatment of A549 cells with AMEAE significantly elevated the reactive oxygen species formation, followed by attenuation of mitochondrial membrane potential via upregulation of Bax and downregulation of Bcl-2, accompanied by cytochrome c release to the cytosol. The released cytochrome c triggered the activation of caspase-9 followed by caspase-3. In addition, AMEAE-induced apoptosis was accompanied by cell cycle arrest at G1 phase. Our data showed for the first time that AMEAE inhibited the proliferation of A549 cells, leading to cell cycle arrest and programmed cell death through activation of the mitochondrial-mediated signaling pathway.

Keywords: Annona muricata, lung cancer, apoptosis, mitochondria

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Authors: Hyery Kang, Dong-Yeun Koh, Yun-Ho Ahn, Huen Lee

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Terahertz time-domain spectroscopy (THz-TDS) was used to observe the THF clathrate hydrate system with dosage of polyvinylpyrrolidone (PVP) with three different average molecular weights (10,000 g/mol, 40,000 g/mol, 360,000 g/mol). Distinct footprints of phase transition in the THz region (0.4 - 2.2 THz) were analyzed and absorption coefficients and complex refractive indices are obtained and compared in the temperature range of 253 K to 288 K. Along with the optical properties, ring breathing and stretching modes for different molecular weights of PVP in THF hydrate are analyzed by Raman spectroscopy.

Keywords: clathrate hydrate, terahertz, polyvinylpyrrolidone (PVP), THz-TDS, inhibitor

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Authors: Launcelot McGrath

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The Coronavirus disease 2019 (COVID-19) has spread rapidly around the world, resulting in high mortality rates and very large numbers of people requiring medical treatment in ICU. Management of patient hospitalisation is a critical aspect to control this disease and reduce chaos in the healthcare systems. Remote monitoring provides a solution to protect vulnerable and elderly high-risk patients. Continuous remote monitoring of oxygen saturation, respiratory rate, heart rate, and temperature, etc., provides medical systems with up-to-the-minute information about their patients' statuses. Remote monitoring also limits the spread of infection by reducing hospital overcrowding. This paper examines the potential of remote monitoring for Covid-19 to assist in the rapid identification of patients at risk, facilitate the detection of patient deterioration, and enable early interventions.

Keywords: remote monitoring, patient care, oxygen saturation, Covid-19, hospital management

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Authors: K. Sowri Babu, P. Srinath, N. Rajeswara Rao, K. Venugopal Reddy

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The effect of gamma ray irradiation on morphology and optical properties of ZnO/Mesoporous silica (MPS) nanocomposite was studied. The ZnO/MPS nanocomposite was irradiated with gamma rays of doses 30, 60, and 90 kGy and dose-rate of irradiation was 0.15 kGy/hour. Irradiated samples are characterized with FE-SEM, FT-IR, UV-vis, and Photoluminescence (PL) spectrometers. SEM pictures showed that morphology changed from spherical to flake like morphology. UV-vis analysis showed that the band gap increased with increase of gamma ray irradiation dose. This enhancement of the band gap is assigned to the depletion of oxygen vacancies with irradiation. The intensity of PL peak decreased gradually with increase of gamma ray irradiation dose. The decrease in PL intensity is attributed to the decrease of oxygen vacancies at the interface due to poor interface and improper passivation between ZnO/MPS.

Keywords: ZnO nanoparticles, nanocomposites, mesoporous silica, photoluminescence

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Authors: R. Pilafkan, M. Kaffash Irzarahimi, S. F. Asbaghian Namin

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The biaxial buckling behavior of single-layered graphene sheets (SLGSs) is studied in the present work. To consider the size-effects in the analysis, Eringen’s nonlocal elasticity equations are incorporated into classical plate theory (CLPT). A Generalized Differential Quadrature Method (GDQM) approach is utilized and numerical solutions for the critical buckling loads are obtained. Then, molecular dynamics (MD) simulations are performed for a series of zigzag SLGSs with different side-lengths and with various boundary conditions, the results of which are matched with those obtained by the nonlocal plate model to numerical the appropriate values of nonlocal parameter relevant to each type of boundary conditions.

Keywords: biaxial buckling, single-layered graphene sheets, nonlocal elasticity, molecular dynamics simulation, classical plate theory

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Authors: Mahdi Golriz

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The aim of this work is to estimate the change in molecular structure of linear low-density polyethylene (LLDPE) during peroxide modification can be detected by a simple rheological method. For this purpose a commercial grade LLDPE (Exxon MobileTM LL4004EL) was reacted with different doses of dicumyl peroxide (DCP). The samples were analyzed by size-exclusion chromatography coupled with a light scattering detector. The dynamic shear oscillatory measurements showed a deviation of the δ-׀G ׀٭curve from that of the linear LLDPE, which can be attributed to the presence of long-chain branching (LCB). By the use of a simple rheological method that utilizes melt rheology, transformations in molecular architecture induced on an originally linear low density polyethylene during the early stages of reactive modification were indicated. Reasonable and consistent estimates are obtained, concerning the degree of LCB, the volume fraction of the various molecular species produced in peroxide modification of LLDPE.

Keywords: linear low-density polyethylene, peroxide modification, long-chain branching, rheological method

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Authors: Soraya Abtouche, Zeyneb Ghoualem, Syrine Daoudi, Lina Ouldmohamed, Xavier Assfeld

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This work reports density functional theory calculations of the optimized geometries, molecular reactivity, energy gap,and thermodynamic properties of the free base (H2P) and their Zn (II) metallated (ZnP), bearing one, two, or three carboxylic acid groups using the hybrid functional B3LYP, Cam-B3lYP, wb97xd with 6-31G(d,p) basis sets. When donating groups are attached to the molecular dye, the bond lengths are slightly decreased, which is important for the easy transfer of an electron from donating to the accepting group. For all dyes, the highest occupied molecular orbital/lowest occupied molecular orbital analysis results in positive outcomes upon electron injection to the semiconductor and subsequent dye regeneration by the electrolyte. The ionization potential increases with increasing conjugation; therefore, the compound dye attached to one carboxylic acid group has the highest ionization potential. The results show higher efficiencies of those sensitized with ZnP. These results have been explained, taking into account the electronic character of the metal ion, which acts as a mediator in the injection step, and, on the other hand, considering the number of anchoring groups to which it binds to the surface of TiO2.

Keywords: DSSC, porphyrin, TD-DFT, electronic properties, donor-acceptor groups

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Authors: Sherif Ismail

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Degradation of phenol-contaminated wastewater using Photocatalytic oxidation process was investigated in batch experiments using Fe doped TiO₂. Moreover, the effect of oxygen aeration on the performance of photocatalytic oxidation process by iron (Fe⁺²) doped titanium dioxide (TiO₂) was assessed. Photocatalytic oxidation using Fe doped TiO₂ effectively reduce the phenol concentration in wastewater with optimum condition of light intensity, pH, catalyst-dosing and initial concentration of phenol were 50 W/m2, 5.3, 600 mg/l and 10 mg/l respectively. The results obtained that removal efficiency of phenol was 88% after 180 min in case of N₂ addition. However, aeration by oxygen resulted in a 99% removal efficiency in 120 min. The results of photo-catalysis oxidation experiments fitted the pseudo-first-order kinetic equation with high correlation. Costs estimation of 30 m3/d full-scale photo-catalysis oxidation plant was assessed.

Keywords: phenol degradation, Fe-doped TiO2, AOPs, cost analysis

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Authors: Mary A. Bisi-Johnson, Kehinde A. Adediran, Saheed A. Akinola, Hamzat A. Oyelade

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Some of the main problems man contends with are the quantity (source and amount) and quality of water in Nigeria. Scarcity leads to water being obtained from various sources and microbiological contaminations of the water may thus occur between the collection point and the point of usage. Thus, this study aims to assess the general and microbiological quality of domestic water sources and household stored water used within selected areas in Ile-Ife, South-Western part of Nigeria for microbial contaminants. Physicochemical and microbiological examination were carried out on 45 source and stored water samples collected from well and spring in three different local government areas i.e. Ife east, Ife-south, and Ife-north. Physicochemical analysis included pH value, temperature, total dissolved solid, dissolved oxygen, and biochemical oxygen demand. Microbiology involved most probable number analysis, total coliform, heterotrophic plate, faecal coliform, and streptococcus count. The result of the physicochemical analysis of samples showed anomalies compared to acceptable standards with the pH value of 7.20-8.60 for stored and 6.50-7.80 for source samples as the total dissolved solids (TDS of stored 20-70mg/L, source 352-691mg/L), dissolved oxygen (DO of stored 1.60-9.60mg/L, source 1.60-4.80mg/L), biochemical oxygen demand (BOD stored 0.80-3.60mg/L, source 0.60-5.40mg/L). General microbiological quality indicated that both stored and source samples with the exception of a sample were not within acceptable range as indicated by analysis of the MPN/100ml which ranges (stored 290-1100mg/L, source 9-1100mg/L). Apart from high counts, most samples did not meet the World Health Organization standard for drinking water with the presence of some pathogenic bacteria and fungi such as Salmonella and Aspergillus spp. To annul these constraints, standard treatment methods should be adopted to make water free from contaminants. This will help identify common and likely water related infection origin within the communities and thus help guide in terms of interventions required to prevent the general populace from such infections.

Keywords: domestic, microbiology, physicochemical, quality, water

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

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The combination of the properties of graphene oxide (OG) and PVDF homopolymer makes their combined composite materials as multifunctional systems with great potential. Knowledge of the molecular structure is essential for better use. In this work, the degradation of PVDF polymer exposed to gamma irradiation in oxygen atmosphere in high dose rate has been studied and compared to degradation of PVDF/OG composites. The samples were irradiated with a Co-60 source at constant dose rate, with doses ranging from 100 kGy to 1,000 kGy. In FTIR data shown that the formation of oxidation products was at the both samples with formation of carbonyl and hydroxyl groups amongst the most prevalent products in the pure PVDF samples. In the other hand, the composites samples exhibit less presence of degradation products with predominant formation of carbonyl groups, these results also seen in the UV-Vis analysis. The results show that the samples of composites may have greater resistance to the irradiation process, since they have less degradation products than pure PVDF samples seen by spectroscopic techniques.

Keywords: gamma irradiation, PVDF, PVDF/OG composites, spectroscopic techniques

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Authors: Rabeab Khunpukdee, Aranya Sukchoui, Nonluk Somgit, Chitima Bunnaul

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Endotracheal displacement is a major risk of life threatening among critically ill patients. Standard nursing protocol is needed to minimize this risk and to improve clinical outcomes. To evaluate the effectiveness of the endothacheal care nursing guideline. The incidence rates of endochacheal displacement, oxygen deficiency after extubation, re-intubation, and nurse’s satisfaction on the utilization of the endotracheal care nursing guideline. An evidence-based nursing practice framework was used to develop the endotracheal care nursing guideline. The guideline valid content was review by a 3 panel of experts. The index of item objective (IOC) of the guideline was 0.93. The guideline was implemented in 130 patients (guideline group) and 19 registered nurses at a medicine ward, Had Yai hospital, Thailand. Patient’s outcomes were evaluated by comparison with those 155 patients who received the routine nursing care (routine care group). Descriptive statistics, frequency, percentage, mean, standard deviation and Mann Whitney U-test was analyzed using the computer program. All significantly and better outcomes were found in the guideline group compared to the routine care group. The guideline group has less incidence rates of endotracheal displacement (1.54 % vs 9.03 %, p < 0.05), and none of the guideline group had oxygen deficiency after extubation (0 % vs 83.33%) compared to the routine care group. All of the 2 patients in the guideline group, compared to 6 of 14 patients in the routine care group were re-intubation. The overall rate of re-intubation in the total group (n = 130 vs 155) was seen less in the guideline group than the routine care group (1.54 % vs 3.87). Overall, nurses satisfaction was at high-level (89.50%) on the utilization of the guideline.

Keywords: endotracheal care, nursing guideline, re-intubation, satisfaction

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Authors: Mohamed Moussaoui, Mouna Baassi, Soukayna Baammi, Hatim Soufi, Mohammed Salah, Rachid Daoud, Achraf EL Allali, Mohammed Elalaoui Belghiti, Said Belaaouad

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The present study aims to investigate the quantitative structure-activity relationship (QSAR) of a series of Thiazole derivatives reported as anticancer agents (hepatocellular carcinoma), using principally the electronic descriptors calculated by the density functional theory (DFT) method and by applying the multiple linear regression method. The developed model showed good statistical parameters (R²= 0.725, R²ₐ𝒹ⱼ= 0.653, MSE = 0.060, R²ₜₑₛₜ= 0.827, Q²𝒸ᵥ = 0.536). The energy of the highest occupied molecular orbital (EHOMO) orbital, electronic energy (TE), shape coefficient (I), number of rotatable bonds (NROT), and index of refraction (n) were revealed to be the main descriptors influencing the anti-cancer activity. Additional Thiazole derivatives were then designed and their activities and pharmacokinetic properties were predicted using the validated QSAR model. These designed molecules underwent evaluation through molecular docking (MD) and molecular dynamic (MD) simulations, with binding affinity calculated using the MMPBSA script according to a 100 ns simulation trajectory. This process aimed to study both their affinity and stability towards Cyclin-Dependent Kinase 2 (CDK2), a target protein for cancer disease treatment. The research concluded by identifying four CDK2 inhibitors - A1, A3, A5, and A6 - displaying satisfactory pharmacokinetic properties. MDs results indicated that the designed compound A5 remained stable in the active center of the CDK2 protein, suggesting its potential as an effective inhibitor for the treatment of hepatocellular carcinoma. The findings of this study could contribute significantly to the development of effective CDK2 inhibitors.

Keywords: QSAR, ADMET, Thiazole, anticancer, molecular docking, molecular dynamic simulations, MMPBSA calculation

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Authors: Ashraf Mohammadzadeh, Ahmad Shah Farhat, Azin Vaezi, Aradokht Vaezi

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Background & Aim: Preterm infants born at less than 34 weeks postconceptional age are not as neurologically mature as their term counterparts and thus have difficulty coordinating sucking, swallowing and breathing. As a result, they are traditionally gavage fed until they are able to oral feed successfully. The aim of study was to evaluate comparative effect of orogastric and breast feeding on oxygen saturation in very low birth weight infant (<1500gm). Patients and Methods: In this clinical trial all babies admitted in the Neonatal Research Center of Imamreza Hospital, Mashhad during a 4 months period were elected. Criteria for entrance to study included birth weight ≤ 1500 grams, exclusive breastfeeding, having no special problem after 48 hours, receivinge only routine care and intake of milk was 100cc/kg/day. Each neonate received two rounds of orogastric and breast feeding in the morning and in the afternoon, during which mean oxygen saturation was measured by pulse-oxymetry. During the study the heart rate and temperature of the neonates were monitored, and in case of hypothermia, bradycardia(less than 100 per minute) or apnea the feeding was discontinued and the study was repeated the following day. Data analysis was carried out using SPSS. Results: Fifty neonates were studied. The average birth weight was 1267.20±165.42 grams and average gestational age was 31.81±1.92 and female/male ratio was 1.2. There was no significant statistical difference in arterial oxygen saturation in orogastric and breast feeding in the morning and in the afternoon. (p=0.16 in the morning and p=0.6 in the afternoon). There was no complication of apnea, hypothermia or bradycardia. Conclusion: There was no significant statistical difference between the two methods in arterial oxygen saturation. It seems that oral feeding (which is a natural route) and skin contact between the mother and neonate causes a strong emotional bonding between the two and brings about better social adaptation for the neonate. Also shorter period of stay in hospital is more preferred, and breast feeding should be started at the earliest possible time after birth.

Keywords: Very low birth weight (V.L.B.W), O2 Saturation, Breast Feeding, Tube Feeding

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Authors: Nilesh Bandekar, Sumita Dasgupta, Luis Alberto Allcahuaman Huaya, Souvik Manna

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Cryptobiosis is a dormant state where all measurable metabolic activities are at a halt, allowing an organism to survive in extreme conditions like low temperature (cryobiosis), extreme drought (anhydrobiosis), etc. This phenomenon is observed especially in tardigrades that can retain this state for decades depending on the abiotic environmental conditions. On returning to favorable conditions, tardigrades re-attain a metabolically active state. In this study, cyanobacteria as a model organism are being chosen to induce cryptobiosis for its effective preservation over a long period of time. Preserving cyanobacteria using this strategy will have multiple space applications because of its ability to produce oxygen. In addition, research has shown the survivability of this organism in space for a certain period of time. Few species of cyanobacterial residents of the soil such as Microcoleus, are able to survive in extreme drought as well. This work specifically focuses on Synechococcus elongatus, an endolith cyanobacteria with multiple benefits. It has the capability to produce 25% oxygen in water bodies. It utilizes carbon dioxide to produce oxygen via photosynthesis and also uses carbon dioxide as an energy source to form glucose via the Calvin cycle. There is a fair possibility of initiating cryptobiosis in such an organism by inducing certain proteins extracted from tardigrades such as Heat Shock Proteins (Hsp27 and Hsp30c) and/or hydrophilic Late Embryogenesis Abundant proteins (LEA). Existing methods like cryopreservation are difficult to execute in space keeping in mind their cost and heavy instrumentation. Also, extensive freezing may cause cellular damage. Therefore, cryptobiosis-induced cyanobacteria for its transportation from Earth to Mars as a part of future terraforming missions on Mars will save resources and increase the effectiveness of preservation. Finally, Cyanobacteria species like Synechococcus elongatus can also produce oxygen and glucose on Mars in favorable conditions and holds the key to terraforming Mars.

Keywords: cryptobiosis, cyanobacteria, glucose, mars, Synechococcus elongatus, tardigrades

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Authors: Laila H. Abdel-Rahman, Mohamed Shaker S. Adam, Ahmed M. Abu-Dief, Hanan El-Sayed Ahmed

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In this investigation, Cu(II), Pd(II) and Ag(I) complexes with the tetra-dentate DSPH Schiff base ligand were synthesized. The DSPH Schiff base and its complexes were characterized by using different physicochemical and spectral analysis. The results revealed that the metal ions coordinated with DSPH ligand through azomethine nitrogen and phenolic oxygen. Cu(II), Pd(II) and Ag(I) complexes are present in a 1:1 molar ratio. Pd(II) and Ag(I) complexes have square planar geometries while, Cu(II) has a distorted octahedral (Oh) geometry. All investigated complexes are nonelectrolytes. The investigated compounds were tested against different strains of bacteria and fungi. Both prepared compounds showed good results of inhibition against the selected pathogenic microorganism. Moreover, the interaction of investigated complexes with CT-DNA was studied via various techniques and the binding modes are mainly intercalative and grooving modes. Operating Environment MOE package was used to do docking studies for the investigated complexes to explore the potential binding mode and energy. Furthermore, the growth inhibitory effect of the investigated compounds was examined on some cancer cells lines.

Keywords: tetradentate, antimicrobial, CT-DNA interaction, docking, anticancer

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Authors: Amir Doustgani

Abstract:

Melt electrospinning is a safe and simple technique for the production of micro and nanofibers which can be an alternative to conventional solvent electrospinning. The effects of various melt-electrospinning parameters, including molecular weight, electric field strength, flow rate and temperature on the morphology and fiber diameter of polylactic acid were studied. It was shown that molecular weight was the predominant factor in determining the obtainable fiber diameter of the collected fibers. An orthogonal design was used to examine process parameters. Results showed that molecular weight is the most effective parameter on the average fiber diameter of melt electrospun PLA nanofibers and the flow rate has the less important impact. Mean fiber diameter increased by increasing MW and flow rate, but decreased by increasing electric field strength and temperature. MFD of optimized fibers was below 100 nm and the result of software was in good agreement with the experimental condition.

Keywords: fiber formation, processing, spinning, melt blowing

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Authors: Parinaz Tavakoli Zaniani, Dimitrios Balomenos

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Mitochondrial reactive oxygen species (mROS) play a crucial role in macrophage pro-inflammatory activation, although a detailed understanding of the mechanism and kinetics by which mROS drive signaling molecules is still lacking. In general, it is thought that NF-κB activation drives mROS and general ROS production. Here, We performed a detailed kinetic analysis of mROS production during macrophage activation. We found early mROS generation after LPS (lipopolysaccharide) stimulation. Remarkably as early as 5 minutes, mROS signaling promoted initial NF-κB, MAPK activation and pro-inflammatory cytokine production, as established through inhibition or quenching of mROS. On the contrary, NF-κB inhibition had no effect on mROS production. Our findings point to a mechanism by which mROS increase TRAF-6 ubiquitination and, thus NF-κB activity. mROS inhibition reduced LPS-induced lethality in an in vivo septic shock model by controlling pro-inflammatory cytokine production. Overall, our research provides novel insights into the role of mROS as a primary messenger in the pathway of macrophage and as a regulator of inflammatory responses. We found that early mROS production promotes initial NF-κB, and MAPK activation by regulating TRAF-6 ubiquitination and that mROS inhibition can reduce LPS-induced inflammatory cytokines and lethality in a septic shock model. These findings might lead to novel immunotherapeutic strategies targeting early mROS production and control of extreme inflammation in the context of sepsis and other inflammatory diseases.

Keywords: mitochondria, reactive oxygen species, nuclear factor κB, lipopolysaccharide, macrophages

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Authors: Chanasit Chaocharoenphat

Abstract:

Hibiscus sabdariffa is a herbal plant that is commonly used for home remedies in Thailand. This study aims to determine the antioxidant activity of polyphenols, as oxidative stress plays a vital role in the development of cancer, and H. sabdariffa was used in this study. The total flavonoids content was determined using the aluminium chloride colourimetric method and expressed as quercetin equivalents (QE)/g and the antioxidant capacity of the flavonoids using the 2,2-diphenyl-1-picrylhydrazyl (DPPH) and 2,2'-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid) (ABTS) radical scavenging capacity assays. The IC50 values of H. sabdariffa extract were 167.14 μg/mL ± 0.843 and 77.59 μg/mL ± 0.798, respectively. In the DPPH assay, vitamin C was used as a positive control, whereas Trolox was used as a positive control in the ABTS assay. To summarise, H. sabdariffa extract contains a high concentration of total flavonoids and exhibits potent antioxidant activity. However, additional antioxidant activity assays such as superoxide dismutase (SOD), reactive oxygen species (ROS), and reactive nitrogen species (RNS) scavenging assays and in vitro antioxidant experiments should be carried out to investigate the molecular mechanism of the compound.

Keywords: ABTS assay, antioxidant activity, Gracilaria fisheri, DPPH assays, total flavonoid content

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Authors: Hanno Schmidt, Assaf Malik, Anne Bicker, Gesa Poetzsch, Aaron Avivi, Imad Shams, Thomas Hankeln

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The blind subterranean mole rat Spalax shows a remarkable tolerance to hypoxia, cancer-resistance and longevity. Unravelling the genomic basis of these adaptations will be important for biomedical applications. RNA-Seq gene expression data were obtained from normoxic and hypoxic Spalax and rat liver tissue. Hypoxic Spalax broadly downregulates genes from major liver function pathways. This energy-saving response is likely a crucial adaptation to low oxygen levels. In contrast, the hypoxiasensitive rat shows massive upregulation of energy metabolism genes. Candidate genes with plausible connections to the mole rat’s phenotype, such as important key genes related to hypoxia-tolerance, DNA damage repair, tumourigenesis and ageing, are substantially higher expressed in Spalax than in rat. Comparative liver transcriptomics highlights the importance of molecular adaptations at the gene regulatory level in Spalax and pinpoints a variety of starting points for subsequent functional studies.

Keywords: cancer, hypoxia, longevity, transcriptomics

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Authors: Mouna Baassi, Mohamed Moussaoui, Sanchaita Rajkhowa, Hatim Soufi, Said Belaaouad

Abstract:

The objective of this paper is to address the challenging task of targeting Human Immunodeficiency Virus type 1 Reverse Transcriptase (HIV-1 RT) in the treatment of AIDS. Reverse Transcriptase inhibitors (RTIs) have limitations due to the development of Reverse Transcriptase mutations that lead to treatment resistance. In this study, a combination of statistical analysis and bioinformatics tools was adopted to develop a mathematical model that relates the structure of compounds to their inhibitory activities against HIV-1 Reverse Transcriptase. Our approach was based on a series of compounds recognized for their HIV-1 RT enzymatic inhibitory activities. These compounds were designed via software, with their descriptors computed using multiple tools. The most statistically promising model was chosen, and its domain of application was ascertained. Furthermore, compounds exhibiting comparable biological activity to existing drugs were identified as potential inhibitors of HIV-1 RT. The compounds underwent evaluation based on their chemical absorption, distribution, metabolism, excretion, toxicity properties, and adherence to Lipinski's rule. Molecular docking techniques were employed to examine the interaction between the Reverse Transcriptase (Wild Type and Mutant Type) and the ligands, including a known drug available in the market. Molecular dynamics simulations were also conducted to assess the stability of the RT-ligand complexes. Our results reveal some of the new compounds as promising candidates for effectively inhibiting HIV-1 Reverse Transcriptase, matching the potency of the established drug. This necessitates further experimental validation. This study, beyond its immediate results, provides a methodological foundation for future endeavors aiming to discover and design new inhibitors targeting HIV-1 Reverse Transcriptase.

Keywords: QSAR, ADMET properties, molecular docking, molecular dynamics simulation, reverse transcriptase inhibitors, HIV type 1

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