Search results for: Schiff base ligands

Authors: Firoz Alam Faroque, Ankur Neog

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Earthquake causes significant loss of lives and severe damage to infrastructure. Base isolator is one of the most suitable solutions to make a building earthquake resistant. Base isolation consists of installing an isolator along with the steel plates covered with pads of strong material like steel, rubber, etc. In our study, we have used lead rubber bearing (LRB). The basic idea of seismic isolation is based on the reduction of the earthquake-induced inertia forces by shifting the fundamental period of the structure out of dangerous resonance range, and concentration of the deformation and energy dissipation demands at the isolation and energy dissipation systems, which are designed for this purpose. In this paper, RC frame buildings have been modeled and analyzed by response spectrum method using ETABS software. The LRB used in the model is designed as per uniform building code (UBC) 97. It is found that time period for the base isolated structures are higher than that of the fixed base structure and the value of base shear significantly reduces in the case of base-isolated buildings. It has also been found that buildings with vertical irregularities give better performance as compared to building with plan irregularities using base isolators.

Keywords: base isolation, base shear, irregularities in buildings, lead rubber bearing (LRB)

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Authors: Kuo-Teng Tsai, You-Min Huang

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In this study, the problem of a spiral fin with a period base temperature is analyzed by using the Adomian decomposition method. The Adomian decomposition method is a useful and practice method to solve the nonlinear energy equation which are associated with the heat radiation. The period base temperature is around a mean value. The results including the temperature distribution and the heat flux from the spiral fin base can be calculated directly. The results also discussed the effects of the dimensionless variables for the temperature variations and the total energy transferred from the spiral fin base.

Keywords: spiral fin, period, adomian decomposition method, nonlinear

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Authors: Yalçın Kılıç, İbrahim Kani

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In recent years, interest in the synthesis of coordination compounds has greatly increased due to various application areas (such as catalysis, gas storage, luminescence). Dicarboxylic acids are often used in the synthesis of metal complexes. Bis-thiosalicylate derivative ligands contribute to the synthesis of structures of crystal engineering interest, as they can have both rigid and flexible properties. In addition, these ligands have great potential in terms of catalytic applications with the sulfur and oxygen donor atoms in their structures. In this study, we synthesized a Cu(II) complex [Cu(tsaxyl)(phen)2]•CH3OH (where tsaxyl = 2,2'-(1,2-phylenebis(methylene))bis(sulfanedyl)dibenzoate, phen = 1,10-phenantroline) and characterized through X-ray crystallography. The catalytic activities of Cu(II) complex on oxidation of ethylbenzene, cyclohexane, diphenylmethane, p-xylene were performed in acetonitrile with t-BuOOH as the source of oxygen.

Keywords: complex, crystallography, catalysis, oxidation

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Authors: Kailas S. Jagtap, Karthik Sundarraj, Nirmal Kumar, S. Rajnarasimha, Prakash S. Kulkarni

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The issue of turbulence base streams and the drag related to it have been of important attention for rockets, missiles, and aircraft. Different techniques are used for base drag reduction. This paper presents the numerical study of numerous drag reduction technique. The base drag or afterbody drag of bluff bodies can be reduced easily using locked vortex drag reduction technique. For bluff bodies having a cylindrical shape, the base drag is much larger compared to streamlined bodies. For such bodies using splitter plates, the vortex can be trapped between the base and the plate, which results in smooth flow. Splitter plate with round and curved corner shapes has influence in drag reduction. In this paper, the comparison is done between single splitter plate as different positions and with the bluff body. Base drag for the speed of 30m/s can be reduced about 20% to 30% by using single splitter plate as compared to the bluff body.

Keywords: base drag, bluff body, splitter plate, vortex flow, ANSYS, fluent

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Authors: Nour El Houda Bensiradj, Nafila Zouaghi, Taha Bensiradj

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The pollution of water resources is characterized by the presence of microorganisms, chemicals, or industrial waste. Generally, this waste generates effluents containing large quantities of heavy metals, making the water unsuitable for consumption and causing the death of aquatic life and associated biodiversity. Currently, it is very important to assess the impact of heavy metals in water pollution as well as the processes for treating and reducing them. Among the methods of water treatment and disinfection, we mention the complexation of metal ions using ligands which serve to precipitate and subsequently eliminate these ions. In this context, we are interested in the study of complexes containing heavy metals such as zinc, nickel, and cadmium, which are present in several industrial discharges and are discharged into water sources. We will use the ligands of triethanolamine (TEA) and nitrilotriacetic acid (NTA). The theoretical study is based on molecular modeling, using the density functional theory (DFT) implemented in the Gaussian 09 program. The geometric and energetic properties of the above complexes will be calculated. Spectral properties such as infrared, as well as reactivity descriptors, and thermodynamic properties such as enthalpy and free enthalpy will also be determined.

Keywords: heavy metals, NTA, TEA, DFT, IR, reactivity descriptors

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Authors: Sima Hassankhali, Ildar Sadeqi

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In the theory of Pareto efficient points, the existence of a bounded base for a cone K of a normed space X is so important. In this article, we study the geometric structure of a nonzero closed convex cone K with a bounded base. For this aim, we study the structure of the polar cone K# of K. Furthermore, we obtain a necessary and sufficient condition for a nonempty closed convex set C so that its recession cone C∞ has a bounded base.

Keywords: solid cones, recession cones, polar cones, bounded base

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

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In last decade, metal-organic complexes have captured intensive attention because of their wide range of biological activities such as antibacterial, antifungal, anticancerous, antimicrobial and antiHIV. Therefore, it is of great importance for the development of coordination chemistry to explore the assembly of functional organic ligands with metal ion and to investigate the relationship between the structure and property. In view of our studies, we reasoned that benzimidazoles complexed to metal ions could act as a potent antibacterial agents. Thus, we have bioassayed the inhibitory potency of benzimidazoles and their metal salts (Co or Ni) against Gram negative bacteria Escherichia coli. In order to validate our in vitro study, we performed in silico studies using molecular docking software’s. The investigated compounds and their metal complexes (Co, Ni) showed good antibacterial activity against Escherichia coli. In silico docking studies of the synthesized compounds suggested that complexed benzimidazoles have a greater binding affinity and enhanced antibacterial activity in comparison with noncomplexed ligands. In view of their enhanced inhibitory properties we propose that the studied complexes can be used as potential pharmaceuticals. This study is financially supported by COST action CM1306 and the project No. 114-451-347/2015-02, financially supported by the Provincial Secretariat for Science and Technological Development of Vojvodina.

Keywords: benzimidazoles, complexes, antibacterial, Escherichia coli, metal

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Authors: J. Omer, H. Haroglu

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Base enlargement in piles was invented to enhance pile resistance in downward loading, but the contribution of an enlarged base to the lateral load resistance of a pile has not been fully exploited or understood. This paper presents a laboratory investigation of the lateral capacity and deformation response of small-scale steel piles with enlarged bases installed in dry sand. Static loading tests were performed on 24 model piles having different base-to-shaft diameter ratios. The piles were installed in a box filled with dry sand, and lateral loads were applied to the pile tops using a pulley system. The test piles had shaft diameters of 20 mm, 16 mm, and 10 mm; base diameters of 900 mm, 700 mm, and 500 mm. As a control, a pile without base enlargement was tested to allow comparisons with the enlarged base piles. Incremental maintained loads were applied until pile failure approached while recording pile head deflections with high-precision dial gauges. The results showed that the lateral capacity increased with an increase in base diameter, albeit by different percentages depending on the shaft diameters and embedment length in the sand. There was always an increase in lateral capacity with increasing embedment length. Also, it was observed that an enlarged pile base had deflected less at a given load when compared to the control pile. Therefore, the research demonstrated the benefits of lateral capacity and stability of enlarging a pile base.

Keywords: pile foundations, enlarged base, lateral loading

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Authors: Zubair Ahmed, Andrea Barbieri

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The need to reduce energy consumption has prompted a considerable research effort for developing alternative energy-efficient lighting systems to replace conventional light sources (i.e., incandescent and fluorescent lamps). Organic light emitting device (OLED) technology offers the distinctive possibility to fabricate large area flat devices by vacuum or solution processing. Lanthanide β-diketonates complexes, due to unique photophysical properties of Ln(III) ions, have been explored as emitting layers in OLED displays and in solid-state lighting (SSL) in order to achieve high efficiency and color purity. For such applications, the excellent photoluminescence quantum yield (PLQY) and stability are the two key points that can be achieved simply by selecting the proper organic ligands around the Ln ion in a coordination sphere. Regarding the strategies to enhance the PLQY, the most common is the suppression of the radiationless deactivation pathways due to the presence of high-frequency oscillators (e.g., OH, –CH groups) around the Ln centre. Recently, a different approach to maximize the PLQY of Ln(β-DKs) has been proposed (named 'Escalate Coordination Anisotropy', ECA). It is based on the assumption that coordinating the Ln ion with different ligands will break the centrosymmetry of the molecule leading to less forbidden transitions (loosening the constraints of the Laporte rule). The OLEDs based on such complexes are available, but with low efficiency and stability. In order to get efficient devices, there is a need to develop some new Ln complexes with enhanced PLQYs and stabilities. For this purpose, the Ln complexes, both visible and (NIR) emitting, of variant coordination structures based on the various fluorinated/non-fluorinated β-diketones and O/N-donor neutral ligands were synthesized using a one step in situ method. In this method, the β-diketones, base, LnCl₃.nH₂O and neutral ligands were mixed in a 3:3:1:1 M ratio in ethanol that gave air and moisture stable complexes. Further, they were characterized by means of elemental analysis, NMR spectroscopy and single crystal X-ray diffraction. Thereafter, their photophysical properties were studied to select the best complexes for the fabrication of stable and efficient OLEDs. Finally, the OLEDs were fabricated and investigated using these complexes as emitting layers along with other organic layers like NPB,N,N′-Di(1-naphthyl)-N,N′-diphenyl-(1,1′-biphenyl)-4,4′-diamine (hole-transporting layer), BCP, 2,9-Dimethyl-4,7-diphenyl-1,10-phenanthroline (hole-blocker) and Alq3 (electron-transporting layer). The layers were sequentially deposited under high vacuum environment by thermal evaporation onto ITO glass substrates. Moreover, co-deposition techniques were used to improve charge transport in the devices and to avoid quenching phenomena. The devices show strong electroluminescence at 612, 998, 1064 and 1534 nm corresponding to ⁵D₀ →⁷F₂(Eu), ²F₅/₂ → ²F₇/₂ (Yb), ⁴F₃/₂→ ⁴I₉/₂ (Nd) and ⁴I1₃/₂→ ⁴I1₅/₂ (Er). All the devices fabricated show good efficiency as well as stability.

Keywords: electroluminescence, lanthanides, paramagnetic NMR, photoluminescence

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Authors: Hind O. Osman, Tilal Elsaman, Bashir A. Yousef, Esraa Elhadi, Aimun A. E. Ahmed, Eyman Mohamed Eltayib, Malik Suliman Mohamed, Magdi Awadalla Mohamed

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Epilepsy is the most common neurological condition and cause of substantial morbidity and mortality. In the present study, the molecular hybridization tool was adopted to obtain six Schiff bases of isatin and adamantane-1-carbohydrazide (18–23). Then, their anticonvulsant activity was evaluated using a pentylenetetrazole- (PTZ-) induced seizure model using phenobarbitone as a positive control. Our findings showed that compounds 18–23 provided significant protection against PTZ-induced seizure, and maximum activities were associated with compound 23. Moreover, all investigated compounds increased the latency of induced convulsion and reduced the duration of epilepsy, with compound 23 being the best. Interestingly, most of the synthesized molecules showed a reduction in neurological symptoms and severity of the seizure. Molecular docking studies suggest GABA-A receptor as a potential target, and in silico ADME screening revealed that the pharmaceutical properties of compound 23 are within the specified limit. Thus, compound 23 was identified as a promising candidate that warrants further drug discovery processes.

Keywords: isatin and adamantane, anticonvulsant activity, PTZ-induced seizure, molecular docking

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Authors: Anika Chebrolu

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Mono-targeted drugs can be of limited efficacy against complex diseases. Recently, multi-target drug design has been approached as a promising tool to fight against these challenging diseases. However, the scope of current computational approaches for multi-target drug design is limited. DeepLig presents a de-novo drug discovery platform that uses reinforcement learning to generate and optimize novel, potent, and multitargeted drug candidates against protein targets. DeepLig’s model consists of two networks in interplay: a generative network and a predictive network. The generative network, a Stack- Augmented Recurrent Neural Network, utilizes a stack memory unit to remember and recognize molecular patterns when generating novel ligands from scratch. The generative network passes each newly created ligand to the predictive network, which then uses multiple Graph Attention Networks simultaneously to forecast the average binding affinity of the generated ligand towards multiple target proteins. With each iteration, given feedback from the predictive network, the generative network learns to optimize itself to create molecules with a higher average binding affinity towards multiple proteins. DeepLig was evaluated based on its ability to generate multi-target ligands against two distinct proteins, multi-target ligands against three distinct proteins, and multi-target ligands against two distinct binding pockets on the same protein. With each test case, DeepLig was able to create a library of valid, synthetically accessible, and novel molecules with optimal and equipotent binding energies. We propose that DeepLig provides an effective approach to design multi-targeted drug therapies that can potentially show higher success rates during in-vitro trials.

Keywords: drug design, multitargeticity, de-novo, reinforcement learning

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Authors: Man Chul Jeong, Hyoung Jin Lee, Sang Yoon Lee, Ji Hyun Park, Min Wook Chang, In-Seuck Jeung

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This study focus on the drag reduction effect of the base bleed at supersonic flow. Base bleed is the method which bleeds the gas on the tail of the flight vehicle and reduces the base drag, which occupies over 50% of the total drag in any flight speed. Thus base bleed can reduce the total drag significantly, and enhance the total flight range. Drag reduction ratio of the base bleed is strongly related to the mass flow rate of the bleeding gas. Thus selecting appropriate mass flow rate is important. However, since the flight vehicle has various flight speed, same mass flow rate of the base bleed can have different drag reduction effect during the flight. Thus, this study investigates the effect of the drag reduction depending on the flight speed by numerical analysis using STAR-CCM+. The analysis model is 155mm diameter projectile with boat-tailed shape base. Angle of the boat-tail is chosen previously for minimum drag coefficient. Numerical analysis is conducted for Mach 2 and Mach 3, with various mass flow rate, or the injection parameter I, of the bleeding gas and the temperature of the bleeding gas, is fixed to 300K. The results showed that I=0.025 has the minimum drag at Mach 2, and I=0.014 has the minimum drag at Mach 3. Thus as the Mach number is higher, the lower mass flow rate of the base bleed has more effect on drag reduction.

Keywords: base bleed, supersonic, drag reduction, recirculation

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Authors: Aleksandra Twarda, Dobrosława Krzemień, Grzegorz Dubin, Tad A. Holak

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Stabilin-2 belongs to the group of scavenger receptors and plays a crucial role in clearance of more than 10 ligands from the bloodstream, including hyaluronic acid, products of degradation of extracellular matrix and metabolic products. The Link domain, a defining feature of stabilin-2, has a sequence similar to Link domains in other hyaluronic acid receptors, such as CD44 or TSG-6, and is responsible for most of ligands binding. Present knowledge of signal transduction by stabilin-2, as well as ligands’ recognition and binding mechanism, is limited. Until now, no experimental structures have been solved for any segments of stabilin-2. It has recently been demonstrated that the stabilin-2 knock-out or blocking of the receptor by an antibody effectively opposes cancer metastasis by elevating the level of circulating hyaluronic acid. Moreover, loss of expression of stabilin-2 in a peri-tumourous liver correlates with increased survival. Solving of the crystal structure of stabilin-2 and elucidation of the binding mechanism of hyaluronic acid could enable the precise characterization of the interactions in the binding site. These results may allow for designing specific small-molecule inhibitors of stabilin-2 that could be used in cancer therapy. To carry out screening for crystallization of stabilin-2, we cloned constructs of the Link domain of various lengths with or without surrounding domains. The folding properties of the constructs were checked by nuclear magnetic resonance (NMR). It is planned to show the binding of hyaluronic acid to the Link domain using several biochemical methods, i.a. NMR, isothermal titration calorimetry and fluorescence polarization assay.

Keywords: stabilin-2, Link domain, X-ray crystallography, NMR, hyaluronic acid, cancer

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Authors: Esma Kocaoglu, Oktay Talaz, Huseyin Cavdar, Murat Senturk, Deniz Eki̇nci̇

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Glutathione reductase (GR) is a crucial antioxidant enzyme which is responsible for the maintenance of the antioxidant GSH (glutathione) molecule. Antimalarial effects of some chemical molecules are attributed to their inhibition of GR; thus inhibitors of this enzyme are expected to be promising candidates for the treatment of malaria. In this work, GR inhibitory properties of N-Methylpyrrole derivatives are reported. Firstly, GR was purified by means of affinity chromatography using 2’,5’-ADP-Sepharose 4B as ligand. Enzymatic activity was measured by Beutler’s method. Synthesis of the compounds was approved by thin layer chromatography and column chromatography. Different inhibitor concentrations were used and all compounds were tested in triplicate at each concentration used. It was found that all compounds have better inhibitory activity than the strong GR inhibitor N,N-bis(2-chloroethyl)-N-nitrosourea, especially three molecules, 8m, 8n, and 8q, are the best among them with low micromolar I₅₀ values. Findings of our study indicate that these Schiff base derivatives are strong GR inhibitors which can be used as leads for designation of novel antimalaria candidates.

Keywords: glutathione reductase, antimalaria, inhibitor, enzyme

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Authors: Soma Banerjee, Aamen Talukdar, Argha Mandal, Dipankar Chaudhuri

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Japanese Encephalitis is a major infectious disease with nearly half the world’s population living in areas where it is prevalent. Currently, treatment for it involves only supportive care and symptom management through vaccination. Due to the lack of antiviral drugs against Japanese Encephalitis Virus (JEV), the quest for such agents remains a priority. For these reasons, simulation studies of drug targets against JEV are important. Towards this purpose, docking experiments of the kinase inhibitors were done against the chosen target NS3 helicase as it is a nucleoside binding protein. Previous efforts regarding computational drug design against JEV revealed some lead molecules by virtual screening using public domain software. To be more specific and accurate regarding finding leads, in this study a proprietary software Schrödinger-GLIDE has been used. Druggability of the pockets in the NS3 helicase crystal structure was first calculated by SITEMAP. Then the sites were screened according to compatibility with ATP. The site which is most compatible with ATP was selected as target. Virtual screening was performed by acquiring ligands from databases: KinaseSARfari, KinaseKnowledgebase and Published inhibitor Set using GLIDE. The 25 ligands with best docking scores from each database were re-docked in XP mode. Protein structure alignment of NS3 was performed using VAST against MMDB, and similar human proteins were docked to all the best scoring ligands. The low scoring ligands were chosen for further studies and the high scoring ligands were screened. Seventy-three ligands were listed as the best scoring ones after performing HTVS. Protein structure alignment of NS3 revealed 3 human proteins with RMSD values lesser than 2Å. Docking results with these three proteins revealed the inhibitors that can interfere and inhibit human proteins. Those inhibitors were screened. Among the ones left, those with docking scores worse than a threshold value were also removed to get the final hits. Analysis of the docked complexes through 2D interaction diagrams revealed the amino acid residues that are essential for ligand binding within the active site. Interaction analysis will help to find a strongly interacting scaffold among the hits. This experiment yielded 21 hits with the best docking scores which could be investigated further for their drug like properties. Aside from getting suitable leads, specific NS3 helicase-inhibitor interactions were identified. Selection of Target modification strategies complementing docking methodologies which can result in choosing better lead compounds are in progress. Those enhanced leads can lead to better in vitro testing.

Keywords: antivirals, docking, glide, high-throughput virtual screening, Japanese encephalitis, ns3 helicase

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Authors: Talat Baran

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The Suzuki C(sp2)-C(sp2) coupling reaction is considered to be one of the best ways for the synthesis of biaryl compounds. There are many studies reporting the catalytic performance of palladium catalyst in Suzuki coupling reactions. Natural biopolymer (such as zeolite, carbon, silica, and chitosan) supporting catalysts have been lately attracted interest because of their low-cost, nontoxicity, and eco-friendliness. One of the most important natural biopolymer is cellulose, which is widely considered as an eco-friendly biopolymer due to its biodegradable, non-toxic and renewable nature. In this study, (1) cellulose supported Pd(II) catalyst was synthesized (2) its chemical structure was characterized by FT-IR, SEM/EDAX, XRD, TG-DTG, ICP-OES techniques (3) to investigate the performance of the catalyst in Suzuki coupling reactions by using microwave irradiation technique (4) reusability of the catalyst was done under optimum conditions. This cellulose supported Pd(II) catalyst exhibited high selectivity and efficiency in Suzuki coupling reactions under mild conditions (50°C). High TON and TOF values were recorded for the catalyst. Also, the reusability tests showed the catalysts could be used for several times in consequence of reusability tests.

Keywords: palladium, cellulose, Schiff base, reusability

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Authors: Vigen Arakelian

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This paper deals with the study of devices for displacement of the mould base of blow-molding machines. The displacement of the mould in the studied case is carried out by a linear actuator, which ensures the descent of the mould base and by extension springs, which return the letter in the initial position. The aim of this paper is to study the inverse dynamics of the device for displacement of the mould base of blow-molding machines and to determine its optimum parameters for higher rate of production. In the other words, it is necessary to solve the inverse dynamic problem to find the equation of motion linking applied forces with displacements. This makes it possible to determine the stiffness coefficient of the spring to turn the mold base back to the initial position for a given time. The obtained results are illustrated by a numerical example. It is shown that applying a spring with stiffness returns the mould base of the blow molding machine into the initial position in 0.1 sec.

Keywords: design, mechanisms, dynamics, blow-molding machines

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Authors: Baofeng Pan, Heng Liu

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Because of the high strength and large carrying capacity, the semi-rigid base is widely used in modern road engineering. However, hydrodynamic pressure, which is one of the main factors to cause early damage of semi-rigid base, cannot be avoided in the nature environment when pavement is subjected to some loadings such as the passing vehicles. In order to investigating how moisture-induced-damage of semi-rigid base influenced by hydrodynamic pressure, a new and effective experimental research method is provided in this paper. The results show that: (a) The washing action of high hydrodynamic pressure is the direct cause of strength reducing of road semi-rigid base. (b) The damage of high hydrodynamic pressure mainly occurs at the beginning of the scoring test and with the increasing of testing time the influence reduces. (c) Under the same hydrodynamic pressure, the longer the specimen health age, the stronger ability to resist moisture induced damage.

Keywords: semi-rigid base, hydrodynamic pressure, moisture-induced-damage, experimental research

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Authors: Joanna Drzeżdżon, Marzena Białek

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Polyolefins are a group of materials used today in all areas of life. They are used in the food, domestic and other industries. In particular, polyethylene and polypropylene have found application in the production of packaging materials, pipes, containers, car parts as well as elements of medical equipment, e.g. syringes. Optimization of the polymerization and oligomerization processes of selected olefins is a very important stage before the technological implementation of polyolefin production. The purpose of the studies is to determine the conditions for ethylene polymerization as well as 3-buten-2-ol and 2-chloro-2-propen-1-ol oligomerization with the use of oxovanadium(IV) dipicolinate complexes with N-heterocyclic ligands. Additionally, the studies aims to determine the catalytic activities of the dipicolinate oxovanadium(IV) complexes with N-heterocyclic ligands in the studied polymerization and oligomerization processes.

Keywords: buten-2-ol, dipicolinate, ethylene, polymerization, oligomerization, vanadium

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Authors: Ben Nadler

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Cell adhesion plays a vital role in many cell activities. The motivation to model cell adhesion is to study important biological processes, such as cell spreading, cell aggregation, tissue formation, and cell adhesion, which are very challenging to study by experimental methods alone. This study provides important insight into cell adhesion, which can lead to improve regenerative medicine and tissue formation techniques. In this presentation the biological cells adhesion is mediated by receptors–ligands binding and the diffusivity of the receptor on the cell membrane surface. The ability of receptors to diffuse on the cell membrane surface yields a very unique and complicated adhesion mechanism, which is exclusive to cells. The phospholipid bilayer, which is the main component in the cell membrane, shows fluid-like behavior associated with the molecules’ diffusivity. The biological cell is modeled as a fluid-like membrane with negligible bending stiffness enclosing the cytoplasm fluid. The in-plane mechanical behavior of the cell membrane is assumed to depend only on the area change, which is motivated by the fluidity of the phospholipid bilayer. In addition, the presence of receptors influences on the local mechanical properties of the cell membrane is accounted for by including stress-free area change, which depends on the receptor density. Based on the physical properties of the receptors and ligands the attraction between the receptors and ligands is modeled as a charged-nonpolar which is a noncovalent interaction. Such interaction is a short-range type, which decays fast with distance. The mobility of the receptor on the cell membrane is modeled using the diffusion equation and Fick’s law is used to model the receptor–receptor interactions. The resultant interaction force, which includes receptor–ligand and receptor–receptor interaction, is decomposed into tangential part, which governs the receptor diffusion, and normal part, which governs the cell deformation and adhesion. The formulation of the governing equations and numerical simulations will be presented. Analysis of the adhesion characteristic and properties are discussed. The roles of various thermomechanical properties of the cell, receptors and ligands on the cell adhesion are investigated.

Keywords: cell adhesion, cell membrane, receptor-ligand interaction, receptor diffusion

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Authors: Shatadru Das, Natarajan Vijayarangan

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In this paper, a system and method for generating and recovering an authorization code has been designed and analyzed. The system creates an authorization code by accepting a base-sentence from a user. Based on the characters present in this base-sentence, the system computes a base-sentence matrix. The system also generates a plurality of patterns. The user can either select the pattern from the multiple patterns suggested by the system or can create his/her own pattern. The system then performs multiplications between the base-sentence matrix and the selected pattern matrix at different stages in the path forward, for obtaining a strong authorization code. In case the user forgets the base sentence, the system has a provision to manage and retrieve 'forgotten authorization code'. This is done by fragmenting the base sentence into different matrices and storing the fragmented matrices into a repository after computing matrix multiplication with a security question-answer approach and with a secret key provided by the user.

Keywords: easy authentication, key retrieval, memorable passwords, strong password generation

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Authors: Daniel Barkley, Jianyi Zhu

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This study investigates base salary differentials and gender equity among university presidents across 427 U.S. colleges and universities. While endowments typically do not directly determine university presidents' base salaries, our analysis reveals a noteworthy pattern: endowments explain more than half of the variance in female university presidents' base salaries, compared to a mere 0.69 percent for males. Moreover, female presidents' base salaries tend to rise much faster than male base salaries with increasing university endowments. This disparate impact of endowments on base salaries implies an endowment threshold for achieving gender pay equity. We develop an analytical model predicting an endowment threshold for achieving gender equality and empirically estimate this equity threshold using data from over 427 institutions. Surprisingly, the fields of science and athletics have emerged as sources of gender-neutral base pay. Both male and female university presidents with STEM backgrounds command higher base salaries than those without such qualifications. Additionally, presidents of universities affiliated with Power 5 conferences consistently receive higher base salaries regardless of gender. Consistent with the theory of human capital accumulation, the duration of the university presidency incrementally raises base salaries for both genders but at a diminishing rate. Curiously, prior administrative leadership experience as a vice president, provost, dean, or department chair does not significantly influence base salaries for either gender. By providing empirical evidence and analytical models predicting an endowment threshold for achieving gender equality in base salaries, the study offers valuable insights for policymakers, university administrators, and other stakeholders. These findings hold crucial policy implications, informing strategies to promote gender equality in executive compensation within higher education institutions.

Keywords: higher education, endowments, base salaries, university presidents

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

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

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

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Authors: Abdulmagid A. Khattabi

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The aim of this research is to study the manner of alumina (Al2O3) particles dispersion with (2-10) mm size in (Al-7%Si-0.45% Mg) base of alloy melt employing of classical casting method. The mechanism of particles diffusions by melt turning and stirring that makes vortexes help the particles entrance in the matrix of base alloy also has been studied. The samples of metallic composites (MMCs) with dispersed particles percentages (4% - 6% - 8% - 10% - 15% and 20%) are prepared. The effect of the particles dispersion on the mechanical properties of produced samples were carried out by tension & hardness tests. It is found that the ultimate tensile strength of the produced composites can be increased by increasing the percentages of alumina particles in the matrix of the base alloy. It becomes (232 Mpa) at (20%) of added particles. The results showed that the average hardness of prepared samples increasing with increases the alumina content. Microstructure study of prepared samples was carried out. The results showed particles location and distribution of it in the matrix of base alloy. The dissolution of Alumina particles into liquid base alloy was clear in some cases.

Keywords: base alloy, matrix, hardness, thermal properties, base metal MMCs

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Authors: Maryam Zahedi Fard, Nazia Abdul Majid, Hapipah Mohd Ali, Mahmood Ameen Abdulla

Abstract:

New quinazoline schiff base 3-(5-bromo-2-hydroxy-3-methoxybenzylideneamino)-2-(5-bromo-2-hydroxy-3-methoxyphenyl)-2,3-dihydroquinazolin-4(1H)-one was investigated for anticancer activity against MCF-7 human breast cancer cell line with involved mechanism of apoptosis. The compound demonstrated a remarkable antiproliferative effect, with an IC50 value of 3.41 ± 0.34, after 72 hours of treatment. Morphological apoptotic features in treated MCF-7 cells were observed by AO/PI staining. Furthermore, treated MCF-7 cells subjected to apoptosis death, as exhibited by perturbation of mitochondrial membrane potential and cytochrome c release as well as increase in ROS generation. We also found activation of caspases 3/7 and -9. Moreover, acute toxicity test demonstrated the nontoxic nature of the compound in mice. Our results showed the selected compound significantly induce apoptosis in MCF-7 cells via intrinsic pathway, which might be considered as a potent candidate for further in vivo and clinical breast cancer studies.

Keywords: antiproliferative effect, MCF-7 human breast cancer cell line, apoptosis, caspases

Procedia PDF Downloads 508

Authors: Nur Sulihatimarsyila Abd Wafti, Harrison Lik Nang Lau, Nabilah Kamaliah Mustaffa, Nur Azreena Idris

Abstract:

The use of biolubricant has gained its popularity over the last decade. Base stock produced using methyl ester and trimethylolethane (TME) can be potentially used for biolubricant production due to its biodegradability, non-toxicity and good thermal stability. The synthesis of biolubricant base stock e.g. triester (TE) via transesterification of palm methyl ester and TME in the presence of sodium methoxide as the catalyst was conducted. Factors influencing the reaction conditions were investigated including reaction time, temperature and pressure. The palm-based biolubricant base stock produced was analysed for its monoester (ME), diester (DE) and TE contents using gas chromatography as well as its lubricating properties such as viscosity, viscosity index, oxidation stability, and density. The resulting base stock containing 90 wt% TE was successfully synthesized.

Keywords: biolubricant, methyl ester, triester transesterification, lubricating properties

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Authors: Alan C. Lin, Ricky N. Joevan

Abstract:

This paper focuses on developing a system to transfer mold base plates and standard parts faster during the stage of injection mold design. This system not only provides a way to compare the file version, but also it utilizes Siemens NX 10 to isolate the updated information into a single executable file (.dll), and then, the file can be transferred without the need of transferring the whole file. By this way, the system can help the user to download only necessary mold base plates and standard parts, and those parts downloaded are only the updated portions.

Keywords: CAD, injection molding, mold base, data retrieval

Procedia PDF Downloads 280

Authors: Elyta Widyaningrum

Abstract:

The LiDAR data acquisition has been recognizable as one of the fastest solution to provide the basis data for topographic base mapping in Indonesia. The challenges to accelerate the provision of large-scale topographic base maps as a development plan basis gives the opportunity to implement the automated scheme in the map production process. The one stop processing will also contribute to accelerate the map provision especially to conform with the Indonesian fundamental spatial data catalog derived from ISO 19110 and geospatial database integration. Thus, the automated LiDAR classification, DTM generation and feature extraction will be conducted in one GIS-software environment to form all layers of topographic base maps. The quality of automated topographic base map will be assessed and analyzed based on its completeness, correctness, contiguity, consistency and possible customization.

Keywords: automation, GIS environment, LiDAR processing, map quality

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Authors: N. Amraoui, D. Hammoutene

Abstract:

We have performed a theoretical study using dispersion-corrected Density Functional Methods to evaluate a variety of artificial nucleobases as candidates for metal-mediated Hoogsteen-type base pairs. We focus on A-M-T Hoogsteen-type base pair with M=Co(II), Ru(I), Ni(I). All calculations are performed using (ADF 09) program. Metal-mediated Hoogsteen-type base pairs are studied as drug candidates, their geometry optimizations are performed at ZORA/TZ2P/BLYP-D level. The molecular geometries and different energies as total energies, coordination energies, Pauli interactions, orbital interactions and electrostatic energies are determined.

Keywords: chemistry, biology, density functional method, orbital interactions

Procedia PDF Downloads 267

Authors: Ayodele Odularu, Peter Ajibade, Albert Bolhuis

Abstract:

This study aimed at assessing the antibacterial activities of four zinc (II) complexes. Zinc (II) complexes of nitrogen, oxygen and sulfur coordination modes were synthesized using direct substitution reaction. The characterization techniques involved physicochemical properties (molar conductivity) and spectroscopic techniques. The molar conductivity gave the non-electrolytic nature of zinc (II) complexes. The spectral studies of zinc (II) complexes were done using electronic spectra (UV-Vis) and Fourier Transform Infra-red Spectroscopy (FT-IR). Spectral data from the spectroscopic studies confirmed the coordination of the mixed ligands with zinc (II) ion. The antibacterial activities of zinc(II) complexes of were all in supportive of Overtone’s concept and Tweedy’s theory of chelation for bacterial strains of S. aureus MRSA252 and E coli MC4100 because the zones of inhibition were greater than the corresponding ligands. In summary, all zinc (II) complexes of ZEPY, ZE1PH, ZE1PY and ZE135PY all have potentials for antibacterial activities.

Keywords: antibacterial activities, spectral studies, syntheses, zinc(II) complexes

Procedia PDF Downloads 251