Search results for: second compound matrices

Authors: Varshith Kotagiri, Lei Li

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Fluorescent sensors are organic fluorophores that detect specific analytes with quantitative fluorescence intensity changes. They have offered impressive benefits compared with instrumental techniques, such as low cost, high selectivity, and rapid responses. One issue that limits the fluorescent sensors for further application is their poor solubility in the aqueous medium, where most targeted analytes, including metal ions, inorganic anions, and neutral biomolecules, are readily soluble. When fluorescent sensors are utilized to detect these analytes, a heterogeneous phase is formed. In most cases, an extra water-miscible organic solvent is needed as an additive to facilitate the sensing process, which complicates the measurement operations and produces more organic waste. We aim to resolve this issue by skillful molecular design to introduce a hydrophilic side chain to the fluorescent sensor, increasing its water solubility and facilitating its sensing process to analytes, like various protons, fluoride ions, and copper ions, in an aqueous medium. Simultaneously, its sensitivity and selectivity will be retained. This work will simplify the sensing operations and reduce the amount of organic waste produced during the measurement. This strategy will additionally be of broad interest to the chemistry community, as it introduces the idea of modifying the molecular structure to apply an initial hydrophobic compound under hydrophilic conditions in a feasible way.

Keywords: organic fluorescent sensor, analytes, sensing, aqueous medium, phenanthroimidazole, hydrophilic side chain

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Authors: Wassima El Mofid, Svetlozar Ivanov, Andreas Bund

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The increasing requirements for high power and energy lithium ion batteries have led to the development of several classes of positive electrode materials. Among those one promising material is LiNixMnyCo1−x−yO2 due to its high reversible capacity and remarkable cycling performance. Further structural stabilization and improved electrochemical performance of this class of cathode materials can be achieved by cationic substitution to a transition metal such as Al, Mg, Cr, etc. The current study discusses a novel NMC type material obtained by simultaneous cationic substitution of the cobalt which is a toxic element, with aluminum and iron. A compound with the composition LiNi0.6Mn0.2Co0.15Al0.025Fe0.025O2 (NMCAF) was synthesized by the self-combustion method using sucrose as fuel. The material has a layered α-NaFeO2 type structure with a good hexagonal ordering. Rietveld refinement analysis of the XRD patterns revealed a very low cationic mixing compared to the non-substituted material LiNi0.6Mn0,2Co0.2O2 suggesting a structural stabilization. Galvanostatic cycling measurements indicate improved electrochemical performance after the metal substitution. An initial discharge capacity of about 190 mAh.g−1 at slow rate (C/20), and a good cycling stability even at moderately faster rates (C/5 and C) have been observed. The long term cycling displayed a capacity retention of about 90% after 10 cycles.

Keywords: cationic substitution, lithium ion batteries, positive electrode material, self-combustion synthesis method

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Authors: Sandip Shrestha, Ann M. Donoghue, Komala Arsi, Basanta R. Wagle, Abhinav Upadhyay, Dan J. Donoghue

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Campylobacter, one of the major cause of foodborne illness worldwide, is commonly present in the intestinal tract of poultry. Many strategies are currently being investigated to reduce Campylobacter counts on commercial poultry during processing with limited success. This study investigated the efficacy of the generally recognized as safe compound, carvacrol (CR), a component of wild oregano oil as a wash treatment for reducing C. jejuni and aerobic bacteria on chicken skin. A total of two trials were conducted, and in each trial, a total of 75 skin samples (4cm × 4cm each) were randomly allocated into 5 treatment groups (0%, 0.25%, 0.5%, 1% and 2% CR). Skin samples were inoculated with a cocktail of four wild strains of C. jejuni (~ 8 log10 CFU/skin). After 30 min of attachment, inoculated skin samples were dipped in the respective treatment solution for 1 min, allowed to drip dry for 2 min and processed at 0, 8, 24 h post treatment for enumeration of C. jejuni and aerobic bacterial counts (n=5/treatment/time point). The data were analyzed by ANOVA using PROC GLM procedure of SAS 9.3. All the tested doses of CR suspension consistently reduced C. jejuni counts across all time points. The 2% CR wash was the most effective treatment and reduced C. jejuni counts by ~4 log₁₀ CFU/sample (P < 0.05). Aerobic counts were reduced for the 0.5% CR dose at 0 and 24h in Trial 1 and at 0, 8 and 24h in Trial 2. The 1 and 2% CR doses consistently reduced aerobic counts in both trials up to 2 log₁₀ CFU/skin.

Keywords: Campylobacter jejuni, carvcrol, chicken skin, postharvest

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Authors: A. Rinaldi, A. Proietti, C. Aquarelli, F. Marra, A. Tamburrano, M. Ciminello, M. S. Sarto

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A new type of high sensitive piezoresistive sensors based on graphene was developed within the SARISTU project for application on Structural Health Monitoring (SHM). The new sensor consists of a graphene-based film, obtained through the spray deposition of a colloidal suspension of Multi-Layer Graphene (MLGs) nano platelets over a substrate. MLGs are produced by liquid exfoliation of thermally expanded Graphite Intercalation Compound. An array of 8 sensors is produced by spray deposition over an aeronautical CFRC plate of dimensions 550 mm (length) × 550 mm (width) × 3 mm (thickness). Electromechanical tests were performed in order to assess the sensitivity of the new piezoresistive sensors, which are characterized by an isotropic response. In the quasi-static characterizations, the CFRC plate was clamped on one side and loaded on the opposite one. The local strain map of the plate was then obtained from displacement measurements and numerical analysis. The dynamic tests were performed lying the plate over an anti-vibration table and actuating a piezoelectric element located in the middle of the sensing array. The obtained experimental results demonstrated that the sensors possess a good repeatability and a high constant gauge factor (~200) in the applied strain range 0.001%-0.02%. Moreover, they can follow dynamics up to 400 kHz and for this reason they are good candidates for Lamb-wave analysis.

Keywords: graphene, strain sensor, spray deposition, lamb-wave analysis

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Authors: Naima Bouslah, Leila Bounabi, Farid Ouazib, Nabila Haddadine

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Conventional release dosage forms are known to provide an immediate release of the drug. Controlling the rate of drug release from polymeric matrices is very important for a number of applications, particularly in the pharmaceutical area. Hydrogels are polymers in three-dimensional network arrangement, which can absorb and retain large amounts of water without dissolution. They have been frequently used to develop controlled released formulations for oral administration because they can extend the duration of drug release and thus reduce dose to be administrated improving patient compliance. Tramadol is an opioid pain medication used to treat moderate to moderately severe pain. When taken as an immediate-release oral formulation, the onset of pain relief usually occurs within about an hour. In the present work, we synthesized pH-responsive hydrogels of (hydroxyl ethyl methacrylate-co-acrylic acid), (HEMA-AA) for control drug delivery of tramadol in the gastro-intestinal tractus. The hydrogels with different acrylic acid content, were synthesized by free radical polymerization and characterized by FTIR spectroscopy, X ray diffraction analysis (XRD), differential scanning calorimetry (DSC) and thermo gravimetric analysis (TGA). FTIR spectroscopy has shown specific hydrogen bonding interactions between the carbonyl groups of the hydrogels and hydroxyl groups of tramadol. Both the XRD and DSC studies revealed that the introduction of tramadol in the hydrogel network induced the amorphization of the drug. The swelling behaviour, absorptive kinetics and the release kinetics of tramadol in simulated gastric fluid (pH 1.2) and in simulated intestinal fluid (pH 7.4) were also investigated. The hydrogels exhibited pH-responsive behavior in the swelling study. The (HEMA-AA) hydrogel swelling was much higher in pH =7.4 medium. The tramadol release was significantly increased when pH of the medium was changed from simulated gastric fluid (pH 1.2) to simulated intestinal fluid (pH 7.4). Using suitable mathematical models, the apparent diffusional coefficients and the corresponding kinetic parameters have been calculated.

Keywords: biopolymres, drug delivery, hydrogels, tramadol

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Authors: Ali Haratian, Soroosh Emami Meybodi

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Using viable microbial cultures within hydrocarbon reservoirs so as to the enhancement of oil recovery through metabolic activities is exactly what we recognize as microbial enhanced oil recovery (MEOR). In similar to many other processes in industries, there are some cons and pros following with MEOR. The creation of sulfides such as hydrogen sulfide as a result of injecting the sulfate-containing seawater into hydrocarbon reservoirs in order to maintain the required reservoir pressure leads to production and growth of sulfate reducing bacteria (SRB) approximately near the injection wells, turning the reservoir into sour; however, SRB is not considered as the only microbial process stimulating the formation of sulfides. Along with SRB, thermochemical sulfate reduction or thermal redox reaction (TSR) is also known to be highly effective at resulting in having extremely concentrated zones of ?2S in the reservoir fluids eligible to cause corrosion. Owing to extent of the topic, more information on the formation of ?₂S is going to be put finger on. Besides, confronting the undesirable production of sulfide species in the reservoirs can lead to serious operational, environmental, and financial problems, in particular the transporting pipelines. Consequently, conjuring up reservoir souring control strategies on the way production of oil and gas is the only way to prevent possible damages in terms of environment, finance, and manpower which requires determining the compound’s reactivity, origin, and partitioning behavior. This article is going to provide a comprehensive review of progress made in this field and the possible advent of new strategies in this technologically advanced world of the petroleum industry.

Keywords: corrosion, hydrogen sulfide, NRB, reservoir souring, SRB

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Authors: Harish Rajak, Preeti Patel

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The application of histone deacetylase inhibitors is a well-known strategy in prevention of cancer which shows acceptable preclinical antitumor activity due to its ability of growth inhibition and apoptosis induction of cancer cell. Molecular docking were performed using Histone Deacetylase protein (PDB ID:1t69) and prepared series of hydroxamic acid based HDACIs. On the basis of docking study, it was predicted that compound 1 has significant binding interaction with HDAC protein and three hydrogen bond interactions takes place, which are essential for antitumor activity. On docking, most of the compounds exhibited better glide score values between -8 to -10 which is close to the glide score value of suberoylanilide hydroxamic acid. The pharmacophore hypotheses were developed using e-pharmacophore script and phase module. The 3D-QSAR models provided a good correlation between predicted and actual anticancer activity. Best QSAR model showed Q2 (0.7974), R2 (0.9200) and standard deviation (0.2308). QSAR visualization maps suggest that hydrogen bond acceptor groups at carbonyl group of cap region and hydrophobic groups at ortho, meta, para position of R9 were favorable for HDAC inhibitory activity. We established structure activity correlation using docking, pharmacophore modeling and atom based 3D QSAR model for hydroxamic acid based HDACIs.

Keywords: HDACIs, QSAR, e-pharmacophore, docking, suberoylanilide hydroxamic acid

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Authors: Nagwa Mourad Abdelazeem, Marwa El-hussieny

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Multicomponent reactions (MCRs), one-pot reactions form products from more than two different starting compounds. (MCRs) are ideal reaction systems leading to high structural diversity and molecular complexity through a single transformation. (MCRs) have a lot of advantage such as higher yield, less waste generation, use of readily available starting materials and high atom. (MCRs) provide a rapid process for efficient synthesis of key structures in discovery of drug on the other hand silica sulfuric acid (SSA) has been used as an efficient heterogeneous catalyst for many organic transformations. (SSA) is low cost, ease of preparation, catalyst recycling, and ease of handling, so in this article we used 2-(thiophen-2-yl)-1H-indole, N-substituted anilines and aldehyde in the presence of silica sulfuric acid (SSA) as a catalyst in water as solvent at room temperature to prepare 3,3'-(phenylmethylene)bis(2-(thiophen-2-yl)-1H-indole) and N-methyl-4-(phenyl(2-(thiophen-2-yl)-1H-indol-3-yl)methyl)aniline derivatives Via one-pot reaction. Compound 2-(thiophen-2-yl)-1H-indole belongs to the ubiquitous class of indoles which enjoy broad synthetic, biological and industrial applications ]. Cancer is considered the first or second most common reason of death all through the world. So the synthesized compounds will be tested as anticancer. We expected the synthesized compounds will give good results comparison to the reference drug.

Keywords: aldehydes, aza-friedel-crafts reaction, indole, multicomponent reaction

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Authors: Zohreh Derikvand

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One new 2D metal-organic coordination polymer of Ni(II) namely [Ni2(ndc)2(DMSO)4(H2O)]n, where ndc = naphthalene-1,4-dicarboxylic acid and DMSO= dimethyl sulfoxide has been synthesized and characterized by elemental analysis, spectral (IR, UV-Vis), thermal (TG/DTG) analysis and single crystal X-ray diffraction. Compound 1 possesses a 2D layer structure constructed from dinuclear nickel(II) building blocks in which two crystallographically independent Ni2+ ions are bridged by ndc2– ligands and water molecule. The ndc2– ligands adopt μ3 bridging modes, linking the metal centers into a two-dimensional coordination framework. The two independent NiII cations are surrounded by dimethyl sulfoxide and naphthalene-1,4-dicarboxylate molecules in distorted octahedron geometry. In the crystal structures of 1 there are non-classical hydrogen bonding arrangements and C-H–π stacking interactions. Electrochemical behavior of [Ni2(ndc)2(DMSO)4(H2O)]n, (Ni-NDA) on the surface of carbon nanotube (CNTs) glassy carbon electrode (GCE) was described. The surface structure and composition of the sensor were characterized by scanning electron microscopy (SEM). Oxidation of fructose on the surface of modified electrode was investigated with cyclic voltammetry and electrochemical impedance spectroscopy (EIS) and the results showed that the Ni-NDA/CNTs film displays excellent electrochemical catalytic activities towards fructose oxidation.

Keywords: naphthalene-1, 4-dicarboxylic acid, crystal structure, coordination polymer, electrocatalysis, impedance spectroscopy

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Authors: S. Abd Rahim, F. A. Rahman, E. M. Nasir, N. A. Ramle

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Co-crystal is believed to improve the solubility and dissolution rates and thus, enhanced the bioavailability of poor water soluble drugs particularly during the oral route of administration. With the existing of poorly soluble drugs in pharmaceutical industry, the screening of co-crystal formation using carbamazepine (CBZ) as a model drug compound with dicarboxylic acids co-crystal formers (CCF) namely fumaric (FA) and succinic (SA) acids in ethanol has been studied. The co-crystal formations were studied by varying the mol ratio values of CCF to CBZ to access the effect of CCF concentration on the formation of the co-crystal. Solvent evaporation, slurry, and cooling crystallisations which representing the solution based method co-crystal screening were used. The product crystal from the screening was characterized using X-ray powder diffraction (XRPD). The XRPD pattern profile analysis has shown that the CBZ co-crystals with FA and SA were successfully formed for all ratios studied. The findings revealed that CBZ-FA co-crystal were formed in two different polymorphs. It was found that CBZ-FA form A and form B were formed from evaporation and slurry crystallisation methods respectively. On the other hand, in cooling crystallisation method, CBZ-FA form A was formed at lower mol ratio of CCF to CBZ and vice versa. This study disclosed that different methods and mol ratios during the co-crystal screening can affect the outcome of co-crystal produced such as polymorphic forms of co-crystal and thereof. Thus, it was suggested that careful attentions is needed during the screening since the co-crystal formation is currently one of the promising approach to be considered in research and development for pharmaceutical industry to improve the poorly soluble drugs.

Keywords: co-crystal, dicarboxylic acid, carbamazepine, industry

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Authors: Yezli-Touiker Samira, Amrani-Kirane Leila, Soltani Mazouni Nadia

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Due to secondary effects of conventional insecticides on the environment, the agrochemical research has resulted in the discovery of novel molecules. That research work will help in the development of a new group of pesticides that may be cheaper and less hazardous to the environment and non-target organisms which is the main desired outcome of the present work. Angiotensin-converting enzyme as a target for the development of novel insect growth regulators. Captopril is an inhibitor of angiotensin converting enzyme (ACE) it was tested in vivo by topical application on reproduction of Ephestia kuehniella Zeller (Lepidoptera: Pyralidae). The compound is diluted in acetone and applied topically to newly emerged pupae (10µg/ 2µl). The effects of this molecule was studied,on the biochemistry of ovary (on amounts nucleic acid, proteins, the qualitative analysis of the ovarian proteins and the reproductive potential (duration of the pre-oviposition, duration of the oviposition, number of eggs laid and hatching percentage). Captopril reduces significantly quantity of ovarian proteins and nucleic acid. The electrophoresis profile reveals the absence of tree bands at the treated series. This molecule reduced the duration of the oviposition period, the fecundity and the eggviability.

Keywords: environment, ephestia kuehniella, captopril, reproduction, the agrochemical research

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Authors: Tie-Gang Wang, De-Qiang Meng, Yan-Mei Liu

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Ternary AlCrN coatings were widely used to prolong cutting tool life because of their high hardness and excellent abrasion resistance. However, the friction between the workpiece and cutter surface was increased remarkably during machining difficult-to-cut materials (such as superalloy, titanium, etc.). As a result, a lot of cutting heat was generated and cutting tool life was shortened. In this work, an appropriate amount of solid lubricant MoS₂ was added into the AlCrN coating to reduce the friction between the tool and the workpiece. A series of Al-Cr-N/MoS₂ self-lubricating coatings with different MoS₂ contents were prepared by high power impulse magnetron sputtering (HiPIMS) and pulsed direct current magnetron sputtering (Pulsed DC) compound system. The MoS₂ content in the coatings was changed by adjusting the sputtering power of the MoS₂ target. The composition, structure and mechanical properties of the Al-Cr-N/MoS2 coatings were systematically evaluated by energy dispersive spectrometer, scanning electron microscopy, X-ray photoelectron spectroscopy, X-ray diffractometer, nano-indenter tester, scratch tester, and ball-on-disk tribometer. The results indicated the lubricant content played an important role in the coating properties. As the sputtering power of the MoS₂ target was 0.1 kW, the coating possessed the highest hardness 14.1GPa, the highest critical load 44.8 N, and the lowest wear rate 4.4×10−3μm2/N.

Keywords: self-lubricating coating, Al-Cr-N/MoS₂ coating, wear rate, friction coefficient

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Authors: Zipei Yin

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Community space is the main place for children's daily outdoor activities. The mountain community space has the typical characteristics of a closed natural environment, a scattered population layout with height differences, and a relatively independent group structure. This has resulted in special limitations on children's outdoor activities in terms of safety, accessibility, and appropriateness, which urgently makes it necessary to explore how to construct children's activity spaces in mountainous societies under the special limitations. This study investigated the activity spaces for children aged 3-11 years old in typical old communities in Chongqing and evaluated them based on the dimensions of spatial characteristics, environmental safety, and connectivity to summarise three typical patterns of children's outdoor activity spaces in old communities in mountainous cities. Then, under the framework of the appeal of the child-friendly urban environment, taking advantage of the characteristics of the old community in mountain cities compared with the plain urban community, such as complex social form, diversified functional positioning, and good foundation of autonomy, this paper explores the micro-renewal path and strategy of the compound utilization of community public space from the two levels of design and governance, so as to further promote the research and practice of the healthy development of mountain urban community environment.

Keywords: child-friendly, healthy community, community public space, mountainous urban community, community renewal

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Authors: Aleksandrs Kovalcuks, Mara Duma

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Egg yolk oil is a concentrated source of egg bioactive compounds, such as fat-soluble vitamins, phospholipids, cholesterol, carotenoids and others. To extract lipids and other fat-soluble nutrients from liquid egg yolk, a two-step extraction process involving polar (ethanol) and non-polar (hexane) solvents were used. This extraction technique was based on egg yolk bioactive compounds polarities, where non-polar compound was extracted into non-polar hexane, but polar in to polar alcohol/water phase. But many egg yolk bioactive compounds are not strongly polar or non-polar. Egg yolk phospholipids, cholesterol and pigments are amphipatic (have both polar and non-polar regions) and their behavior in ethanol/hexane solvent system is not clear. The aim of this study was to clarify the behavior of phospholipids, cholesterol and carotenoids during extraction of egg yolk oil with ethanol and hexane and determine the loss of these compounds in egg yolk oil. Egg yolks and egg yolk oil were analyzed for phospholipids (phosphatidylcholine (PC) and phosphatidylethanolamine (PE)), cholesterol and carotenoids (lutein, zeaxanthin, canthaxanthin and β-carotene) content using GC-FID and HPLC methods. PC and PE are polar lipids and were extracted into polar ethanol phase. Concentration of PC in ethanol was 97.89% and PE 99.81% from total egg yolk phospholipids. Due to cholesterol’s partial extraction into ethanol, cholesterol content in egg yolk oil was reduced in comparison to its total content presented in egg yolk lipids. The highest amount of lutein and zeaxanthin was concentrated in ethanol extract. The opposite situation was observed with canthaxanthin and β-carotene, which became the main pigments of egg yolk oil.

Keywords: cholesterol, egg yolk oil, lutein, phospholipids, solvent extraction

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Authors: Asif Husain, Shah Alam Khan

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Coumarins and flavones are oxygen containing heterocyclic compounds which are present in various biologically active compounds. Both the heterocyclic rings are associated with diverse biological actions, therefore considered as an important scaffold for the design of molecules of pharmaceutical interest. Aim: To synthesize and evaluate the in vivo anti-inflammatory activity of few coumrain and flavone derivatives containing 1,4 dioxane ring system. Materials and methods: Coumarin derivatives (3a-d) were synthesized by reacting 7,8 dihydroxy coumarin (2a) and its 4-methyl derivative (2b) with epichlorohydrin/ethylene dibromide. The flavone derivatives (10a-d) were prepared by using quercetin and 3,4 dihydroxy flavones. Compounds of both the series were also evaluated for their anti-inflammatory, analgesic activity and ulcerogenicity in animal models by reported methods. Results and Discussion: The structures of all newly synthesized compounds were confirmed with the help of IR, 1H NMR, 13C NMR and Mass spectral studies. Elemental analyses data for each element analyzed (C, H, N) was found to be within acceptable range of ±0.4 %. Flavone derivatives, but in particular quercetin containing 1,4 dioxane ring system (10d) showed better anti-inflammatory and analgesic activity along with reduced gastrointestinal toxicity as compared to other synthesized compounds. The results of anti-inflammatory and analgesic activities of both the series are comparable with the positive control, diclofenac. Conclusion: Compound 10d, a quercetin derivative, emerged as a lead molecule which exhibited potent anti-inflammatory and analgesic activity with significant reduced gastric toxicity.

Keywords: analgesic, anti-inflammatory, 1, 4 dioxane, coumarin, flavone

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Authors: Young Yoon, Jinsoo Kim

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The adoption of information and communication technologies (ICT) in all industry is growing under industry 4.0. Many oil companies also are increasingly adopting ICT to improve the efficiency of existing operations, take more accurate and quicker decision making and reduce entire cost by optimization. It is true that ICT is playing an important role in the process of unconventional oil and gas development and companies must take advantage of ICT to gain competitive advantage. In this study, real option approach has been applied to Unconventional gas R&D project to evaluate ICT of them. Many unconventional gas reserves such as shale gas and coal-bed methane(CBM) has developed due to technological improvement and high energy price. There are many uncertainties in unconventional development on the three stage(Exploration, Development, Production). The traditional quantitative benefits-cost method, such as net present value(NPV) is not sufficient for capturing ICT value. We attempted to evaluate the ICT valuation by applying the compound option model; the model is applied to real CBM project case, showing how it consider uncertainties. Variables are treated as uncertain and a Monte Carlo simulation is performed to consider variables effect. Acknowledgement—This work was supported by the Energy Efficiency & Resources Core Technology Program of the Korea Institute of Energy Technology Evaluation and Planning (KETEP) granted financial resource from the Ministry of Trade, Industry & Energy, Republic of Korea (No. 20152510101880) and by the National Research Foundation of Korea Grant funded by the Korean Government (NRF-205S1A3A2046684).

Keywords: information and communication technologies, R&D, real option, unconventional gas

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Authors: Majid Farsadrooh, Mehran Feizi-Dehnayebi

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Serum albumin is the most abundant protein that is present in the circulatory system of a wide variety of organisms. Although it is a significant macromolecule, it can contribute to osmotic blood pressure and also, plays a superior role in drug disposition and efficiency. Molecular docking simulation can improve in silico drug design and discovery procedures to propound a lead compound and develop it from the discovery step to the clinic. In this study, the molecular docking simulation was applied to select a lead molecule through an investigation of the interaction of the two anticancer drugs (Alitretinoin and Abemaciclib) with Human Serum Albumin (HSA). Then, a series of new compounds (a-e) were suggested using lead molecule modification. Density functional theory (DFT) including MEP map and HOMO-LUMO analysis were used for the newly proposed compounds to predict the reactivity zones on the molecules, stability, and chemical reactivity. DFT calculation illustrated that these new compounds were stable. The estimated binding free energy (ΔG) values for a-e compounds were obtained as -5.78, -5.81, -5.95, -5,98, and -6.11 kcal/mol, respectively. Finally, the pharmaceutical properties and toxicity of these new compounds were estimated through OSIRIS DataWarrior software. The results indicated no risk of tumorigenic, irritant, or reproductive effects and mutagenicity for compounds d and e. As a result, compounds d and e, could be selected for further study as potential therapeutic candidates. Moreover, employing molecular docking simulation with the prediction of pharmaceutical properties helps to discover new potential drug compounds.

Keywords: drug design, anticancer, computational studies, DFT analysis

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Authors: Shradha S. Binani, P. S. Bodke, R. V. Joat

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Recent decades have witnessed an exponential growth in the field of acoustical parameters and ultrasound on solid, liquid and gases. Ultrasonic propagation parameters yield valuable information regarding the behavior of liquid systems because intra and intermolecular association, dipolar interaction, complex formation and related structural changes affecting the compressibility of the system which in turn produces variations in the ultrasonic velocity. The acoustic and thermo dynamical parameters obtained in ultrasonic study show that ion-solvation is accompanied by the destruction or enhancement of the solvent structure. In the present paper the ultrasonic velocity (v), density (ρ), viscosity(η) have been measured for the pharmacological important compound 2-hydroxy substituted phenyl pyrimidine derivative (2-hydroxy-4-(4’-methoxy phenyl)-6-(2’-hydroxy-4’-methyl-5’-chlorophenyl)pyrimidine) in ethanol as a solvent by using different concentration at constant room temperature. These experimental data have been used to estimate physical parameter like adiabatic compressibility, intermolecular free length, relaxation time, free volume, specific acoustic impedance, relative association, Wada’s constant, Rao’s constant etc. The above parameters provide information in understanding the structural and molecular interaction between solute-solvent in the drug solution with respect to change in concentration.

Keywords: acoustical parameters, ultrasonic velocity, density, viscosity, 2-hydroxy substituted phenyl pyrimidine derivative

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Authors: V.Barbakadze, L.Gogilashvili, L.Amiranashvili, M.Merlani, K.Mulkijanyan

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The high-molecular fractions from the several species of two genera (Symphytum and Anchusa) of Boraginaceae family Symphytum asperum, S. caucasicum, S. officinale, and Anchusa italica were isolated. According to IR, 13C and 1H NMR, 2D heteronuclear 1H/13C HSQC spectral data and 1D NOE experiment, the main structural element of these preparations was found to be a regularly substituted polyoxyethylene, namely poly[3-(3,4-dihydroxyenyl)glyceric acid] (PDPGA) or poly[oxy-1-carboxy-2-(3,4-dihydroxyphenyl)ethylene]. Such caffeic acid-derived biopolymer to our knowledge has not been known and has been identified for the first time. This compound represents a new class of natural polyethers with a residue of 3-(3,4-dihydroxyphenyl)glyceric acid as the repeating unit. Most of the carboxylic groups of PDPGA from A. italica unlike the polymer of S. asperum, S. caucasicum, and S. officinale are methylated. The 2D DOSY experiment gave the similar diffusion coefficient for the methylated and non-methylated signals of A. italica PDPGA. Both sets of signals fell in the same horizontal. This would imply a similar molecular weight for methylated and non-methylated polymers. This was further evidenced by graphic representations of the intensity decay of the 1H signals of aromatic H-2″ and H-1 at δ 7.16 and 5.24 and that of the methoxy group at δ 3.85. These three signals essentially showed the same curve shape. According to results of in vitro and in vivo experiments PDPGA of S.asperum and S.caucasicum could be considered as potential anti-inflammatory, wound healing and anti-cancer therapeutic agent.

Keywords: caffeic acid-derived polyether, poly[3-(3, 4-dihydroxyphenyl)glyceric acid], poly[oxy-1-carboxy-2-(3, 4-dihydroxyphenyl)ethylene], symphytum, anchusa

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Authors: Helnaz Soltani, J. N. Reddy

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Presence of fluid medium interacting with a structure can lead to failure of the structure. Since developing efficient computational model for fluid-structure interaction (FSI) problems has broader impact to realistic problems encountered in aerospace industry, ship industry, oil and gas industry, and so on, one can find an increasing need to find a method in order to investigate the effect of fluid domain on structural response. A coupled finite element formulation of problems involving FSI issue is an accurate method to predict the response of structures in contact with a fluid medium. This study proposes a finite element approach in order to study the transient response of the structures interacting with a fluid medium. Since beam and plate are considered to be the fundamental elements of almost any structure, the developed method is applied to beams and plates benchmark problems in order to demonstrate its efficiency. The formulation is a combination of the various structure theories and the solid-fluid interface boundary condition, which is used to represent the interaction between the solid and fluid regimes. Here, three different beam theories as well as three different plate theories are considered to model the solid medium, and the Navier-Stokes equation is used as the theoretical equation governed the fluid domain. For each theory, a coupled set of equations is derived where the element matrices of both regimes are calculated by Gaussian quadrature integration. The main feature of the proposed methodology is to model the fluid domain as an added mass; the external distributed force due to the presence of the fluid. We validate the accuracy of such formulation by means of some numerical examples. Since the formulation presented in this study covers several theories in literature, the applicability of our proposed approach is independent of any structure geometry. The effect of varying parameters such as structure thickness ratio, fluid density and immersion depth, are studied using numerical simulations. The results indicate that maximum vertical deflection of the structure is affected considerably in the presence of a fluid medium.

Keywords: beam and plate, finite element analysis, fluid-structure interaction, transient response

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Authors: Itti Bist, Snehasis Bhakta, Di Jiang, Tia E. Keyes, Aaron Martin, Robert J. Forster, James F. Rusling

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DNA damage from metabolites of lipophilic drugs and pollutants, generated by enzymes, represents a major toxicity pathway in humans. These metabolites can react with DNA to form either 8-oxo-7,8-dihydro-2-deoxyguanosine (8-oxodG), which is the oxidative product of DNA or covalent DNA adducts, both of which are genotoxic and hence considered important biomarkers to detect cancer in humans. Therefore, detecting reactions of metabolites with DNA is an effective approach for the safety assessment of new chemicals and drugs. Here we describe a novel electrochemiluminescent (ECL) sensor array which can detect DNA oxidation and chemical DNA damage in a single array, facilitating a more accurate diagnostic tool for genotoxicity screening. Layer-by-layer assembly of DNA and enzyme are assembled on the pyrolytic graphite array which is housed in a microfluidic device for sequential detection of two type of the DNA damages. Multiple enzyme reactions are run on test compounds using the array, generating toxic metabolites in situ. These metabolites react with DNA in the films to cause DNA oxidation and chemical DNA damage which are detected by ECL generating osmium compound and ruthenium polymer, respectively. The method is further validated by the formation of 8-oxodG and DNA adduct using similar films of DNA/enzyme on magnetic bead biocolloid reactors, hydrolyzing the DNA, and analyzing by liquid chromatography-mass spectrometry (LC-MS). Hence, this combined DNA/enzyme array/LC-MS approach can efficiently explore metabolic genotoxic pathways for drugs and environmental chemicals.

Keywords: biosensor, electrochemiluminescence, DNA damage, microfluidic array

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Authors: Abdul Karim Zulkarnain, Marchaban, Subagus Wahyono, Ratna Asmah Susidarti

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Mahkota Dewa contains phalerin which has activity as sun screen. In this study, 13 formulations of cream oil in water (o/w) were prepared and tested for their physical characteristics. The physical characteristics were then used for determining the optimum formula. This study aimed to explore the physical stability of optimized formulation of cream, its sun protecting factor (SPF) values using in vitro and in vivo tests. The optimum formula of o/w cream were prepared based on Simplex Lattice Design (LSD) method using software Design Expert®. The formulation of o/w cream were varied based on the proportion of cetyl alcohol, mineral oil and tween 80. The difference of physical characteristic of optimum and predicted formula was tested using t-test with significant level of 95%. The optimum formula of o/w cream was the formula which consists of cetyl alcohol 9.71%, mineral oil, 29%, and tween 80 3.29. Based on t-test, there was no significant difference of physical characteristics of optimum and predicted formulation. Viscosity, spread power, adhesive power, and separation volume ratio of o/w at week 0-4 were relatively stable. The o/w creams were relatively stable at extreme temperature. The o/w creams from mahkota dewa, phalerin, and benzophenone have SPF values of 21.32, 33.12, and 42.49, respectively. The formulas did not irritate the skin based on in vivo test.

Keywords: cream, stability, In vitro, In vivo

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Authors: Diana La Forgia, Jean Baptiste Thibord, François Verheggen

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Volatiles Organic Compound (VOCs) are one of the many features of defense used by plants in their eternal fight against pests. Their main role is to attract the natural enemies of the herbivores. But on another hand, they can be used by the same herbivores to locate plants while foraging. In an attempt to fill a gap of knowledge in a complex web of interactions, we focused on wireworms (Coleoptera:Elateridae). Wireworms whose larvae feed on roots are one of the most spread pests of valuable crops such as maize and potatoes, causing important economical damage. Little is known about the root compounds that are playing a role in the attraction of the larvae. In order to know more about these compounds, we compared four different maize varieties (Zea mays mays) that are known to have different levels of attraction, from weak to strong, for wireworms in fields. We tested the attraction of larvae in laboratory conditions in dual-choice olfactometer assays where they were offered all possible combinations of the four maize varieties. Contemporary, we collected the VOCs of each variety during 24h using a push-and-pull system. The collected samples were then analyzed by gas chromatography coupled with a mass spectrometer (GC-MS) to identify their molecular profiles. The choice of the larvae was dependent on the offered combination and some varieties were preferred to others. Differences were also observed in terms of quantitative and qualitative emissions of volatile profiles between the maize varieties. Our aim is to develop traps based on VOCs from maize roots to open a new frontier in wireworms management.

Keywords: integrated pest management, maize roots, plant defense, volatile organic compounds, wireworms

Procedia PDF Downloads 155

Authors: Lilis Kistriyani, Dine Olisvia, Lutfa Rahmawati

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Facial mask is an important part of every beauty treatment because it will give a smooth and gentle effect on the face. This research is done to make edible film that will be applied for face mask. The main ingredient in making this edible film is purple sweet potato powder with the addition of glycerol as plasticizer. One of the ingredients in purple sweet potato is a flavonoid compound. The purpose of this study was to determine the effect of increasing the amount of glycerol to flavonoids release and the effect on the physical properties and biological properties of edible film produced. The stages of this research are the making of edible film, then perform some analysis, among others, spectrophotometer UV-vis analysis to find out how many flavonoids can be released into facial skin, tensile strength and elongation of break analysis, biodegradability analysis, and microbiological analysis. The variation of edible film is the volume of glycerol that is 1 ml, 2 ml, 3 ml. The results of spectrophotometer UV-vis analysis showed that the most flavonoid release concentration is 20.33 ppm in the 2 ml glycerol variation. The best tensile strength value is 8,502 N, and the greatest elongation of break value is 14% in 1 ml glycerol variation. In the biodegradability test, the more volume of glycerol added the faster the edible film is degraded. The results of microbiological analysis showed that purple sweet potato extract has the ability to inhibit the growth of Propionibacterium acnes seen in the presence of inhibiting zone which is 18.9 mm.

Keywords: face mask, edible film, plasticizer, flavonoid

Procedia PDF Downloads 175

Authors: Panumard Kaewmora, Thirasak Rirksomboon, Vissanu Meeyoo

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Due to the globally growing demands of petroleum fuel and fossil fuels, the scarcity or even depletion of fossil fuel sources could be inevitable. Alternatively, the utilization of renewable sources, such as biomass, has become attractive to the community. Biomass can be converted into bio-oil by fast pyrolysis. In water phase of bio-oil, acetic acid which is one of its main components can be converted to hydrogen with high selectivity over effective catalysts in steam reforming process. Steam reforming of acetic acid as model compound has been intensively investigated for hydrogen production using various metal oxide supported nickel catalysts and yet they seem to be rapidly deactivated depending on the support utilized. A catalyst support such as Ce1-xZrxO2 mixed oxide was proposed for alleviating this problem with the anticipation of enhancing hydrogen yield. However, catalyst preparation methods play a significant role in catalytic activity and performance of the catalysts. In this work, Ce0.75Zr0.25O2 mixed oxide solid solution support was prepared by urea hydrolysis using microwave as heat source. After that nickel metal was incorporated at 15 wt% by incipient wetness impregnation method. The catalysts were characterized by several techniques including BET, XRD, H2-TPR, XRF, SEM, and TEM as well as tested for the steam reforming of acetic acid at various operating conditions. Preliminary results showed that a hydrogen yield of ca. 32% with a relatively high acetic conversion was attained at 650°C.

Keywords: acetic acid, steam reforming, microwave, nickel, ceria, zirconia

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Authors: Assia Belfar, Mohamed Hadjadj, Messaouda Dakmouche, Zineb Ghiaba

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Introduction: This study aims to phytochemical screening; Extracting the active compounds and estimate the effectiveness of antioxidant in Medicinal plants desert Limoniastrum guyonianum (Zeïta) from South Algeria. Methods: Total phenolic content and total flavonoid content using Folin-Ciocalteu and aluminum chloride colorimetric methods, respectively. The total antioxidant capacity was estimated by the following methods: DPPH (1.1-diphenyl-2-picrylhydrazyl radical) and reducing power assay. Results: Phytochemical screening of the plant part reveals the presence of phenols, saponins, flavonoids and tannins. While alkaloids and Terpenoids were absent. The acetonic extract of L. guyonianum was extracted successively with ethyl acetate and butanol. Extraction of yield varied widely in the L. guyonianum ranging from (0.9425 %to 11.131%). The total phenolic content ranged from 53.33 mg GAE/g DW to 672.79 mg GAE/g DW. The total flavonoid concentrations varied from 5.45 to 21.71 mg/100g. IC50 values ranged from 0.02 ± 0.0004 to 0.13 ± 0.002 mg/ml. All extracts showed very good activity of ferric reducing power, the higher power was in butanol fraction (23.91 mM) more effective than BHA, BHT and VC. Conclusions: Demonstrated this study that the acetonic extract of L. guyonianum contain a considerable quantity of phenolic compounds and possess a good antioxidant activity. Can be used as an easily accessible source of Natural Antioxidants and as a possible food supplement and in the pharmaceutical industry.

Keywords: limoniastrum guyonianum, phenolics compounds, flavonoid compound, antioxidant activity

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Authors: Jitpisute Chunthorng-Orn, Thana Juckmeta, Onmanee Prajuabjinda, Arunporn Itharat

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Inflammation and oxidative stress work together to produce symptoms in cancer patients. The whole part of it is used as a preparation to treat cancer patients in Khampramong temple which has been a place of treatment and palliative care for cancer patients since 2005. Thus, the objective of this study was to investigate anti-inflammatory and antioxidant activities of Heliotropium indicum extracts. Dried plant materials were extracted in a similar manner to those practiced by the Khampramong Temple i.e. maceration in 95% ethanol and boiling in water. For anti-inflammation activity, both extracts were tested for suppression of nitric oxide (NO) production in LPS-induced RAW 264.7 cells. They were also tested for antioxidant activity by DPPH radical scavenging assay. This study found that the ethanolic extract of Heliotropium indicum exhibited higher inhibitory activity of NO release than Indomethacin as a positive control (IC50 value of 24.17±2.12 and 34.67±6.23 μg/mL, respectively). For DPPH radical scavenging assay, the ethanolic extract also exhibited antioxidant activity but less than BHT as a antioxidant compound (EC50 values = 28.91±4.26 and 13.08±0.29 μg/mL, respectively). In contrast, its water extract had no inhibitory activity on NO release (IC50 > 100 μg/mL) and no inhibitory activity on DPPH radicals (EC50 values > 100 μg/mL). The results showed correlation between anti-inflammation and antioxidant activity and these results also support using this plant to treat cancer patients.

Keywords: Heliotropium indicum, RAW 264.7, DPPH, Khampramong Temple

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Authors: Beng Yew Low, Cher Liang Cha, Cheng Yong Teoh

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Due to a lack of continual assessment or grade related data, identifying first-year engineering students in a polytechnic education at risk of failing is challenging. Our experience over the years tells us that there is no strong correlation between having good entry grades in Mathematics and the Sciences and excelling in hardcore engineering subjects. Hence, identifying students at risk of failure cannot be on the basis of entry grades in Mathematics and the Sciences alone. These factors compound the difficulty of early identification and intervention. This paper describes the development of a predictive analytics model in the early detection of students at risk of failing and evaluates its effectiveness. Data from continual assessments conducted in term one, supplemented by data of student psychological profiles such as interests and study habits, were used. Three classification techniques, namely Logistic Regression, K Nearest Neighbour, and Random Forest, were used in our predictive model. Based on our findings, Random Forest was determined to be the strongest predictor with an Area Under the Curve (AUC) value of 0.994. Correspondingly, the Accuracy, Precision, Recall, and F-Score were also highest among these three classifiers. Using this Random Forest Classification technique, students at risk of failure could be identified at the end of term one. They could then be assigned to a Learning Support Programme at the beginning of term two. This paper gathers the results of our findings. It also proposes further improvements that can be made to the model.

Keywords: continual assessment, predictive analytics, random forest, student psychological profile

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Authors: Satyabrata Bera, Mintu Mondal

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Two-dimensional (2D) ferromagnetic materials have garnered significant attention due to their potential to host intriguing scientific phenomena such as the anomalous Hall effect, anomalous Nernst effect, and high transport spin polarization. This study focuses on the investigation of air-stable van der Waals(vdW) ferromagnets, FeGeTe₂ (FₙGT with n = 3, 4, and 5). Particular emphasis is placed on the Fe4GeTe2 (F4GT) compound, which exhibits a complex and fascinating magnetic behavior characterized by two distinct transitions: (i) paramagnetic (PM) to ferromagnetic (FM) around T C ∼ 270 K, and (ii) another spins reorientation transition (SRT) at T SRT ∼ 100 K . Scaling analysis of magnetocaloric effect confirms the second-order character of the ferromagnetic transition, while the same analysis at T SRT suggests that SRT is first-order phase transition. Moreover, the F4GT exhibits a large anomalous Hall conductivity (AHC), ∼ 490 S/cm at 2 K . The near-quadratic behavior of the anomalous Hall resistivity with the longitudinal resistivity suggests that a dominant AHC contribution arises from an intrinsic Berry curvature (BC) mechanism. Electronic structure calculations reveal a significant BC resulting from SOC-induced gapped nodal lines around the Fermi level, thereby giving rise to large AHC. Additionally, we reported exceptionally large anomalous Hall angle (≃ 10.6%) and Hall factor (≃ 0.22 V −1 ) values, the largest observed within this vdW family. The findings presented here, provide valuable insights into the fascinating magnetic and transport properties of 2D ferromagnetic materials, in particular, FₙGT family.

Keywords: 2D vdW ferromagnet, spin reorientation transition, anomalous hall effect, berry curvature

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Authors: Vahid Changizi, Aram Rostami, Akbar Mosavi

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Purpose of study: Critical macromolecules of cells such as DNA are in exposure to damage of free radicals that induced from interaction of ionizing radiation with biological systems. Selenium and vitamin-E are natural compound that has been shown to be a direct free radical scavenger. The aim of this study was to investigate the in vivo/in vitro radioprotective effect of selenium and vitamin-E separately and synergistically against genotoxicity induced by 6MV x-rays irradiation in cultured blood lymphocytes from 15 human volunteers. Methods: Fifteen volunteers were divided in three groups include A, B and C. These groups were given slenium(800 IU), vitamin-E(100 mg) and selenium(400 IU) + vitamin-E(50 mg), respectively. Peripheral blood samples were collected from each group before(0 hr) and 1, 2 and 3 hr after selenium and vitamin-E administration (separately and synergistically). Then the blood samples were irradiated to 200 cGy of 6 Mv x-rays. After that, lymphocyte samples were cultured with mitogenic stimulation to determine the chromosomal aberrations wih micronucleus assay in cytokinesis-blocked binucleated cells. Results: The lymphocytes in the blood samples collected at 1 hr after ingestion selenium and vitamin-E, exposed in vitro to x-rays exhibited a significant decrease in the incidence of micronuclei, compared with control group at 0 hr. The maximum protection and decrease in frequency of micronuclei(50%) was observed at 1 hr after administration of selenium and vitamin-E synergistically. Conclusion: The data suggest that ingestion of selenium and vitamin-E as a radioprotector substances before exposures may reduce genetic damage caused by x-rays irradiation.

Keywords: x-rays, selenium, vitamin-e, lymphocyte, micronuclei

Procedia PDF Downloads 267