Search results for: Schiff base ligands

Authors: Jianguo Huang, Hong Cai, Bin Dong, Jifang Tao, Aiqun Liu, Dim-Lee Kwong, Yuandong Gu

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We developed a miniaturized tunable optomechanical oscillator based on the nanoelectromechanical systems (NEMS) technology, and its frequencies can be electrostatically tuned by as much as 10%. By taking both advantages of optical and electrical spring, the oscillator achieves a high tuning sensitivity without resorting to mechanical tension. In particular, the proposed high-Q optical cavity design greatly enhances the system sensitivity, making it extremely sensitive to the small motional signal.

Keywords: nanoelectromechanical systems (NEMS), nanotechnology, optical force, oscillator

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Authors: Amir Deljoo

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The endeavor to comprehend the existence have been the center of thought for human in form of different disciplines and now basically in physics as the theory of everything. Here, after a brief review of the basic frameworks of thought, and a history of thought since ancient up to present, a logical methodology is presented based on a core axiom after which a function, a proto-field and then a coordinates are explained. Afterwards a generalization to Standard Model is proposed as General Standard Model which is believed to be the base of the Unified Theory of Everything.

Keywords: general relativity, grand unified theory, quantum mechanics, standard model, theory of everything

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Authors: Inuwa Danladi Bawa

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One of the challenges of African states in the development of education in the past and the present is the problem of literacy. Literacy in the first language is seen as a strong base for the development of second language; they are mostly the language of education. Language development is an offshoot of language planning; so the need to develop literacy in both first and second language affects language education and predicts the extent of achievement of the entire education sector. The need to balance literacy acquisition in first language for good conditioning the acquisition of second language is paramount. Likely constraints that includes; non-standardization, underdeveloped and undeveloped first languages are among many. Solutions to some of these include the development of materials and use of the stages and levels of literacy acquisition. This is with believed that a child writes well in second language if he has literacy in the first language.

Keywords: first language, second language, literacy, english language, linguistics

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Authors: Hummera Rafique, Aamer Saeed

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2-Aminobenzothiazoles are highly biologically active compounds, as many important applications are associated with this nucleus. They serve as precursors for the synthesis of thioureas. Benzothiazolyl thioureas are exceptionally versatile building blocks towards the synthesis of a wide variety of heterocyclic systems, which also possess extensive range of bioactivities. These thioureas were converted into five-membered heterocycles with imino moiety like N-[3-(2-Benzothiazolyl)-4-methylthiazol-2(3H)-ylidene] benzamides by base-catalyzed cyclization of corresponding thioureas with 2-bromoacetone and triethylamine in good yields.

Keywords: N-[3-(2-Benzothiazolyl)-4-methylthiazol-2(3H)-ylidene]benzamides, 1-(substitutedbenzo[d] thiazol-2-yl)-3-aroylthioureas, 2-aminobenzothiazoles, antibacterial activities

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Authors: Sidra Shaw, Sarenna Shaw, Chae Joon Lee, Irimpan Mathews, Eric Koehn

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One of the biggest public health concerns of our time is increasing antimicrobial resistance. As of 2019, the CDC has documented more than 2.8 million serious antibiotic resistant infections in the United States. Currently, antibiotic resistant infections are directly implicated in over 750,000 deaths per year globally. On our current trajectory, British economist Jim O’Neill predicts that by 2050, an additional 10 million people (about half the population of New York) will die annually due to drug resistant infections. As a result, new biochemical pathways must be targeted to generate next generation antibiotic drugs that will be effective against drug resistant bacteria. One enticing target is the biosynthesis of DNA within bacteria, as few drugs interrupt this essential life process. Thymidylate synthase enzymes are essential for life as they catalyze the synthesis of a DNA building block, 2′-deoxythymidine-5′-monophosphate (dTMP). In humans, the thymidylate synthase enzyme (TSase) has been shown to be distinct from the flavin-dependent thymidylate synthase (FDTS) produced by many pathogenic bacteria. TSase and FDTS have distinct structures and mechanisms of catalysis, which should allow selective inhibition of FDTS over human TSase. Currently, C. diff is one of the most antibiotic resistant bacteria, and no drugs that target thymine biosynthesis exist for C. diff. Here we present the initial biochemical characterization of FDTS from C. diff. Specifically, we examine enzyme kinetics and binding features of this enzyme to determine the nature of interaction with ligands/inhibitors and understand the molecular mechanism of catalysis. This research will provide more insight into the targetability of the C. diff FDTS enzyme for novel antibiotic drugs.

Keywords: flavin-dependent thymidylate synthase, FDTS, clostridioides difficile, C. diff, antibiotic resistance, DNA synthesis, enzyme kinetics, binding features

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Authors: Benmoussa Dennai, H. Benslimane, A. Helmaoui

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Photovoltaic conversion is the direct conversion of electromagnetic energy into electrical energy continuously. This electromagnetic energy is the most solar radiation. In this work we performed a computer modelling using AMPS 1D optimization of hetero-junction solar cells GaInP / GaAs configuration for p / n. We studied the influence of the thickness the base layer in the cell offers on the open circuit voltage, the short circuit current and efficiency.

Keywords: optimization, photovoltaic cell, GaInP / GaAs AMPS-1D, hetetro-junction

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Authors: Younus Mohammad, Anita B. Fallah, Ben J. Boyd, Shakila B. Rizwan

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N-acylethanolamines (NAEs) are endogenous lipids, which have neuromodulatory properties. NAEs have shown neuroprotective properties in various neurodegenerative diseases including Alzheimer's disease, Parkinson's disease and ischemic stroke. However, NAEs are eliminated rapidly in vivo by enzymatic hydrolysis. We propose to encapsulate NAEs in liquid crystalline nanoparticles (cubosomes) to increase their biological half-life and explore their therapeutic potential. Recently, we have reported the co-formulation and nanostructural characterization of cubosomes containing the NAE, oleoylethanolamide and a synthetic cubosome forming lipid phytantriol. Here, we report on the formulation of cubosomes with the NAE, linoleoylethanolamide (LEA) as the core cubosome forming lipid. LEA-cubosomes were formulated in the presence of three different steric stabilisers: two brain targeting ligands, Tween 80 and Pluronic P188 and a control, Pluronic F127. Size, morphology and internal structure of formulations were characterized by dynamic light scattering (DLS), cryogenic transmission electron microscopy (Cryo–TEM) and small angle X–ray scattering (SAXS), respectively. Chemical stability of LEA in formulations was investigated using high-performance liquid chromatography (HPLC). Cytotoxicity of formulations towards human cerebral microvascular endothelial cell line (hCMEC/D3) was also investigated using an MTT (3-[4, 5- dimethylthiazol-2-yl]-2, 5-diphenyl tetrazolium bromide) assay. All cubosome formulations had mean particle size of less than 250 nm and were uniformly distributed with polydispersity indices less than 0.2. Cubosomes produced had a bicontinuous cubic internal structure with an Im3m space group but different lattice parameters, indicating the different modes of interaction between the stabilisers and LEA. LEA in formulations was found to be chemically stable. At concentrations of up to 20 µg/mL LEA in the presence of all the stabilisers, greater than 80% cell viability was observed.

Keywords: blood-brain barrier, cubosomes, linoleoyl ethanolamide, N-acylethanolamines (NAEs)

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Authors: Azfar Adib

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Like many other countries of the world, mobile internet has been playing a key role in the growth of internet subscriber base in Bangladesh. This study has attempted to identify particular behavioral or usage patterns of 2G mobile internet subscribers who were using the service of the topmost internet service provider (as well as the top mobile operator) of Bangladesh prior to the launching of 3G services (when 2G was fully dominant). It contains some comprehensive analysis carried on different info regarding 2G mobile internet subscribers, obtained from the operator’s own network insights.This is accompanied by the results of a survey conducted among 40 high-frequency users of this service.

Keywords: mobile internet, Symbian, Android, iPhone

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Authors: Mikhail O. Eremin

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Present work is devoted to experimental study and numerical modelling of failure of rocks typical for Kuzbass coal basin (Russia). The main goal was to define strength and deformation characteristics of rocks on the base of uniaxial compression and three-point bending loadings and then to build a mathematical model of failure process for both types of loading. Depending on particular physical-mechanical characteristics typical rocks of Kuzbass coal basin (sandstones, siltstones, mudstones, etc. of different series – Kolchuginsk, Tarbagansk, Balohonsk) manifest brittle and quasi-brittle character of failure. The strength characteristics for both tension and compression are found. Other characteristics are also found from the experiment or taken from literature reviews. On the base of obtained characteristics and structure (obtained from microscopy) the mathematical and structural models are built and numerical modelling of failure under different types of loading is carried out. Effective characteristics obtained from modelling and character of failure correspond to experiment and thus, the mathematical model was verified. An Instron 1185 machine was used to carry out the experiments. Mathematical model includes fundamental conservation laws of solid mechanics – mass, impulse, energy. Each rock has a sufficiently anisotropic structure, however, each crystallite might be considered as isotropic and then a whole rock model has a quasi-isotropic structure. This idea gives an opportunity to use the Hooke’s law inside of each crystallite and thus explicitly accounting for the anisotropy of rocks and the stress-strain state at loading. Inelastic behavior is described in frameworks of two different models: von Mises yield criterion and modified Drucker-Prager yield criterion. The damage accumulation theory is also implemented in order to describe a failure process. Obtained effective characteristics of rocks are used then for modelling of rock mass evolution when mining is carried out both by an open-pit or underground opening.

Keywords: damage accumulation, Drucker-Prager yield criterion, failure, mathematical modelling, three-point bending, uniaxial compression

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Authors: Rashid Farooq, Moazzam Naseer, Rehan Hasan

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Increasing challenges posed to the creativity in the discipline of advertising during time’s movement towards the maturity of The Third Wave – a concept of change by Toffler, have to be the major theme of this study. Creative concepts for the changing media landscape are becoming a challenge for the creative industry as Stein says that the usefulness is a dimension no creative work could avoid. Furthermore, Spencer points out that the global capitalist society provides a base for the development of digital technologies. Innovation within the discipline of creativity is reshaping this process. In this review article, the role of creativity and innovation in the development and delivery of the message has to be examined.

Keywords: advertising, creativity, ideation, new media

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Authors: Mohamed H. Khalil

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Water is one of the most crucial elements which influence human lives and development. Noteworthy, over the last few years, GIS plays a significant role in optimizing water management systems, especially after exponential developing in this sector. In this context, the Egyptian government initiated an advanced ‘GIS-Web Based System’. This system is efficiently designed to tangibly assist and optimize the complement and integration of data between departments of Call Center, Operation and Maintenance, and laboratory. The core of this system is a unified ‘Data Model’ for all the spatial and tabular data of the corresponding departments. The system is professionally built to provide advanced functionalities such as interactive data collection, dynamic monitoring, multi-user editing capabilities, enhancing data retrieval, integrated work-flow, different access levels, and correlative information record/track. Noteworthy, this cost-effective system contributes significantly not only in the completeness of the base-map (93%), the water network (87%) in high level of details GIS format, enhancement of the performance of the customer service, but also in reducing the operating costs/day-to-day operations (~ 5-10 %). In addition, the proposed system facilitates data exchange between different departments (Call Center, Operation and Maintenance, and laboratory), which allowed a better understanding/analyzing of complex situations. Furthermore, this system reflected tangibly on: (i) dynamic environmental monitor/water quality indicators (ammonia, turbidity, TDS, sulfate, iron, pH, etc.), (ii) improved effectiveness of the different water departments, (iii) efficient deep advanced analysis, (iv) advanced web-reporting tools (daily, weekly, monthly, quarterly, and annually), (v) tangible planning synthesizing spatial and tabular data; and finally, (vi) scalable decision support system. It is worth to highlight that the proposed future plan (second phase) of this system encompasses scalability will extend to include integration with departments of Billing and SCADA. This scalability will comprise advanced functionalities in association with the existing one to allow further sustainable contributions.

Keywords: GIS Web-Based, base-map, water network, decision support system

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Authors: Khalid Javed

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This study examines a feature of the budget process called the tax expenditure budget. The tax expenditure concept relies heavily on a normative notion that shielding certain. Taxpayer income from taxation deprives government of its rightful revenues. This view is inconsistent with the proposition that income belongs to the taxpayers and that tax liability is determined through the democratic process, not through arbitrary, bureaucratic Assumptions. Furthermore, the methodology of the tax expenditure budget is problematic as its expansive tax base treats the multiple taxation of saving as the norm. By using an expansive view of income as the underlying assumption of the tax expenditure concept, this viewpoint institutionalizes a particular bias into the decision-making process.

Keywords: revenue, expenditure, tax budget, propostion

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Authors: Donald Zullick, Cihan Varol

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This research paper begins with a look at current work in business continuity as it relates to the cloud and small to medium business (SMB). While cloud services are an emerging paradigm that is quickly making an impact on business, there has been no substantive research applied to SMB. Seeing this lapse, we have taken a fusion of continuity and cloud research with application to the SMB market. It is an initial reflection with base framework guidelines as a starting point for implementation. In this approach, our research ties together existing work and fill the gap with an SMB outlook.

Keywords: business continuity, cloud services, medium size business, risk assessment, small business

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Authors: Shringika Soni, Utkarsh Jain, Nidhi Chauhan

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Aptamers are recently discovered ~80-100 bp long artificial oligonucleotides that not only demonstrated their applications in therapeutics; it is tremendously used in diagnostic and sensing application to detect different biomarkers and drugs. Synthesizing aptamers for proteins or genomic template is comparatively feasible in laboratory, but drugs or other chemical target based aptamers require major specification and proper optimization and validation. One has to optimize all selection, amplification, and characterization steps of the end product, which is extremely time-consuming. Therefore, we performed asymmetric PCR (polymerase chain reaction) for random oligonucleotides pool synthesis, and further use them in Systematic evolution of ligands by exponential enrichment (SELEX) for anti-psychotic drugs based aptamers synthesis. Anti-psychotic drugs are major tranquilizers to control psychosis for proper cognitive functions. Though their low medical use, their misuse may lead to severe medical condition as addiction and can promote crime in social and economical impact. In this work, we have approached the in-vitro SELEX method for ssDNA synthesis for anti-psychotic drugs (in this case ‘target’) based aptamer synthesis. The study was performed in three stages, where first stage included synthesis of random oligonucleotides pool via asymmetric PCR where end product was analyzed with electrophoresis and purified for further stages. The purified oligonucleotide pool was incubated in SELEX buffer, and further partition was performed in the next stage to obtain target specific aptamers. The isolated oligonucleotides are characterized and quantified after each round of partition, and significant results were obtained. After the repetitive partition and amplification steps of target-specific oligonucleotides, final stage included sequencing of end product. We can confirm the specific sequence for anti-psychoactive drugs, which will be further used in diagnostic application in clinical and forensic set-up.

Keywords: anti-psychotic drugs, aptamer, biosensor, ssDNA, SELEX

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Authors: Parth Prajapati, A. R. Srinivas

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The purpose of this paper is to validate the concept of the Lotus Mechanism using Computer Aided Engineering (CAE) tools considering the statics and dynamics through actual time dependence involving inertial forces acting on the mechanism joints. For a 1.2 m mirror made of hexagonal segments, with simple harnesses and three-point supports, the maximum diameter is 400 mm, minimum segment base thickness is 1.5 mm, and maximum rib height is considered as 12 mm. Manufacturing challenges are explored for the segments using manufacturing research and development approaches to enable use of large lightweight mirrors required for the future space system.

Keywords: dynamics, manufacturing, reflectors, segmentation, statics

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Authors: Saradha Priya

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Developing virtual human is very important to meet the challenges occurred in many applications where human find difficult or risky to perform the task. A robot is a machine that can perform a task automatically or with guidance. Robotics is generally a combination of artificial intelligence and physical machines (motors). Computational intelligence involves the programmed instructions. This project proposes a robotic vehicle that has a camera, PIR sensor and text command based movement. It is specially designed to perform surveillance and other few tasks in the most efficient way. Serial communication has been occurred between a remote Base Station, GUI Application, and PC.

Keywords: Zigbee, camera, pirsensor, wireless transmission, DC motor

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Authors: Hamidreza Bayat, Arash Mirabdolah Lavasani, Meysam Bolhasani, Sajad Moosavi

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Flow around a flat tube is studied numerically. Reynolds number is defined base on equivalent circular tube and it is varied in range of 100 to 300. Equations are solved by using finite volume method and results are presented in form of drag and lift coefficient. Results show that drag coefficient of flat tube is up to 66% lower than circular tube with equivalent diameter. In addition, by increasing l/D from 1 to 2, the drag coefficient of flat tube is decreased about 14-27%.

Keywords: laminar flow, flat-tube, drag coefficient, cross-flow, heat exchanger

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Authors: E. V. Kuzmicheva

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An attention is concentrated on a service quality estimation of sport services. A typical mathematical model was developed at the base of the «general economic theory of mass service» accounting pedagogical requirements of fitness services. Also it took into account a dependence of the club member number versus on a value of square of sport facilities. Final recommendations were applied to the fitness club resulted in some improvement of the quality sport service, an increasing of the revenue from club members and profit of clubs.

Keywords: fitness club, efficiency of operation, facilities, service quality, mass service

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Authors: Ali Mohammadi

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The basis for the construction of any project is a map, a map where the surveyor can determine the coordinates of the points on the ground by using the coordinates and using the total station, projects such as dams, roads, tunnels and pipelines, if the base points are determined using GPS prepared can create challenges for the surveyor to control. First, we will examine some map projection on which the maps are designed, and a summary of their differences and the challenges that surveyors face in order to control them, because in order to build projects, we need real lengths and angles, so we have to use coordinates that provide us with the results of the calculations. We will examine some examples to understand the concept of localization so that the surveyor knows if he is facing a challenge or not and if he is faced with this challenge, how should he solve this problem.

Keywords: UTM, scale factor, cartesian, traverse

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Authors: Mariam A. Abu-Alim

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The purpose of this study was to validate muscle activation amplitudes of two field base dynamic balance tests that are used as strengthen and motor control exercises too in the activation of selected hip and knee stabilizer muscles. Methods: Eighteen college-age females students (21±2 years; 65.6± 8.7 kg; 169.7±8.1 cm) who participated at least for 30 minutes in physical activity most days of the week volunteered. The wireless BIOPAC (MP150, BIOPAC System. Inc, California, USA) surface electromyography system was used to validate the activation of the Gluteus Medius and the Adductor Magnus of hip stabilizer muscles; and the Hamstrings, Quadriceps, and the Gastrocnemius of the knee stabilizer muscles. Surface electrodes (EL 503, BIOPAC, System. Inc) connected to dual wireless EMG BioNormadix Transmitters were place on selected muscles of participants dominate side. Manual muscle testing was performed to obtain the maximal voluntary isometric contraction (MVIC) in which all collected muscle activity data during the three reaching direction: anterior, posteromedial, posterolateral of the Star Excursion Balance Test (SEBT) and the Y-balance Test (YBT) data could be normalized. All participants performed three trials for each reaching direction of the SEBT and the YBT. The domanial leg trial for each participant was selected for analysis which was also the standing leg. Results: the selected hip stabilizer muscles (Gluteus Medius, Adductor Magnus) were both greater than 100%MVIC during the performance of the SEBT and in all three directions. Whereas, selected knee stabilizer muscles had greater activation 0f 100% MVIC and were significantly more activated during the performance of the YBT test in all three reaching directions. The results showed that the posterolateral and the postmedial reaching directions for both dynamic balance tests had greater activation levels and greater than 200%MVIC for all tested muscles expect of the hamstrings. Conclusion: the results of this study showed that the SEBT and the YBT had validated high levels of muscular activity for the hip and the knee stabilizer muscles; which can be used to represent the improvement, strength, control and the decreasing in the injury levels. Since these selected hip and knee stabilizer muscles, represent 35% of all athletic injuries depending on the type of sport.

Keywords: dynamic balance tests, electromyography, hip stabilizer muscles, nee stabilizer muscles

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Authors: Kang Woobang

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The base of the column is not only a support but also the embodiment of profound symbolism full of cosmic energy. Finding the full jars from which various energy emanate at the Notre Dame of Paris and Saint-Germain-des-Pres in France, the author was so shocked. As the column is cosmic tree, from the Full Jar full with cosmic energy emerges the cosmic tree composed of shaft and capital.

Keywords: full picher or jar, transcendental or supernatural birth from yonggi, yonggimun, yonggissak

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

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

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

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Authors: Young-Min Ko, Dong-Hyun Ha, Chang-Bin Ha, Hyoung-Kyu Song

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In recent years, a multi-antenna system is actively used to improve the performance of the communication. A MIMO-OFDM system can provide multiplexing gain or diversity gain. These gains are obtained in proportion to the increase of the number of antennas. In order to provide the optimal gain of the MIMO-OFDM system, various transmission and reception schemes are presented. This paper aims to propose a hybrid scheme that base station provides both diversity gain and multiplexing gain at the same time.

Keywords: DFE, diversity gain, hybrid, MIMO, multiplexing gain.

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Authors: Fola John Adeyeye

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In this paper, we propose a cryptosystem private and public key base on symmetric group Pn and validates its theoretical formulation. This proposed system benefits from the algebraic properties of Pn such as noncommutative high logical, computational speed and high flexibility in selecting key which makes the discrete permutation multiplier logic (DPML) resist to attack by any algorithm such as Pohlig-Hellman. One of the advantages of this scheme is that it explore all the possible triangular symmetries. Against these properties, the only disadvantage is that the law of permutation multiplicity only allow an operation from left to right. Many other cryptosystems can be transformed into their symmetric group.

Keywords: cryptosystem, private and public key, DPML, symmetric group Pn

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Authors: Faroudja Meziani, Amar Kahil

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In order to study the variation in settlement of soil under a dyke dam, the modelisation in our study consists of applying an imposed displacement at the base of the mass of soil (consisting of a saturated sand). The imposed displacement follows the evolution of acceleration of the earthquake of Boumerdes 2003 in Algeria. Moreover, the gravity load is taken into consideration by taking account the specific weight of the materials constituting the dyke. The results obtained show that the gravity loads have a direct influence on the evolution of settlement, especially at the center of the dyke where these loads are higher.

Keywords: settlement, dynamic analysis, rockfill dam, effect of earthquake, soil dynamics

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Authors: Rayenne Djemil

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The mechanism of oxidation reaction of linoleic acid C18: 2 (9 cis12) by singlet oxygen 1O2 were theoretically investigated via using quantum chemical methods. We explored the four reaction pathways at PM3, Hartree-Fock HF and, B3LYP functional associated with the base 6-31G (d) level. The results are in favor of the first and the last reaction ways. The transition states were found by QST3 method. Thus the pathways between the transition state structures and their corresponding minima have been identified by the IRC calculations. The thermodynamic study showed that the four ways of oxidation of linoleic acid are spontaneous, exothermic and, the enthalpy values confirm that conjugate hydroperoxydes are the most favorable products.

Keywords: echanism, quantum mechanics, oxidation, linoleic acid H

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Authors: Kevin A. Droguett, Edwin G. Pérez, Denis Fuentealba, Margarita E. Aliaga, Angélica M. Fierro

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Supramolecular chemistry is a field of growing interest. Moreover, studying the formation of host-guest complexes between macrocycles and dyes is highly attractive due to their potential applications. Examples of the above are drug delivery, catalytic process, and sensing, among others. There are different dyes of interest in the literature; one example is the quinolinone derivatives. Those molecules have good optical properties and chemical and thermal stability, making them suitable for developing fluorescent probes. Secondly, several macrocycles can be seen in the literature. One example is the cucurbiturils. This water-soluble macromolecule family has a hydrophobic cavity and two identical carbonyl portals. Additionally, the thermodynamic analysis of those supramolecular systems could help understand the affinity between the host and guest, their interaction, and the main stabilization energy of the complex. In this work, two 7-(diethylamino) quinoline-2 (1H)-one derivative (QD1-2) and their interaction with cucurbit[7]uril (CB[7]) were studied from an experimental and in-silico point of view. For the experimental section, the complexes showed a 1:1 stoichiometry by HRMS-ESI and isothermal titration calorimetry (ITC). The inclusion of the derivatives on the macrocycle lends to an upward shift in the fluorescence intensity, and the pKa value of QD1-2 exhibits almost no variation after the formation of the complex. The thermodynamics of the inclusion complexes was investigated using ITC; the results demonstrate a non-classical hydrophobic effect with a minimum contribution from the entropy term and a constant binding on the order of 106 for both ligands. Additionally, dynamic molecular studies were carried out during 300 ns in an explicit solvent at NTP conditions. Our finding shows that the complex remains stable during the simulation (RMSD ~1 Å), and hydrogen bonds contribute to the stabilization of the systems. Finally, thermodynamic parameters from MMPBSA calculations were obtained to generate new computational insights to compare with experimental results.

Keywords: host-guest complexes, molecular dynamics, quinolin-2(1H)-one derivatives dyes, thermodynamics

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Authors: Elżbieta Cygan, Bączek, Piotr Wyżga

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This paper presents the results of research on the physical, mechanical, and tribological properties of materials constituting the matrix in sintered metallic-diamond tools. The ground powders based on the Fe-Mn-Cu-Sn-C system were modified with micro-sized particles of the ceramic phase: SiC, Al₂O₃ and consolidated using the SPS (spark plasma sintering) method to a relative density of over 98% at 850-950°C, at a pressure of 35 MPa and time 10 min. After sintering, an analysis of the microstructure was conducted using scanning electron microscopy. The resulting materials were tested for the apparent density determined by Archimedes’ method, Rockwell hardness (scale B), Young’s modulus, as well as for technological properties. The performance results of obtained diamond composites were compared with the base material (Fe–Mn–Cu–Sn–C) and the commercial alloy Co-20% WC. The hardness of composites has achieved the maximum at a temperature of 900°C; therefore, it should be considered that at this temperature it was obtained optimal physical and mechanical properties of the subjects' composites were. Research on tribological properties showed that the composites modified with micro-sized particles of the ceramic phase are characterized by more than twice higher wear resistance in comparison with base materials and the commercial alloy Co-20% WC. Composites containing Al₂O₃ phase particles in the matrix material were composites containing Al₂O₃ phase particles in the matrix material were characterized by the lowest abrasion wear resistance. The manufacturing technology presented in the paper is economically justified and can be successfully used in the production process of the matrix in sintered diamond-impregnated tools used for the machining of an industrial floor system. Acknowledgment: The study was performed under LIDER IX Research Project No. LIDER/22/0085/L-9/17/NCBR/2018 entitled “Innovative metal-diamond tools without the addition of critical raw materials for applications in the process of grinding industrial floor systems” funded by the National Centre for Research and Development of Poland, Warsaw.

Keywords: abrasive wear resistance, metal matrix composites, sintered diamond tools, Spark Plasma Sintering

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Authors: Sudarsan Jayasingh, R. Venkatesh

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Increasing number of customers gets connected to social networking sites, such as Facebook and Twitter to details about the brand communications. This survey, based on a convenience sample, aimed to find the reason for the participants to like Facebook fan pages, how often they visit and interact with the pages that they like, and how is it related with their purchase behaviour. 104 respondents completed the online survey. Overall, the study aimed at determining whether or not creating and maintaining a Facebook fan page is a beneficial tool for brands to communicate with their consumer base.

Keywords: facebook brand pages, social media, consumer engagement, digital engagement, purchase behaviour

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Authors: Ketaki D. Belsare, Nicholas F. Polizzi, Lior Shtayer, William F. DeGrado

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Nature utilizes metalloproteins to perform chemical transformations with activities and selectivities that have long been the inspiration for design principles in synthetic and biological systems. The chemical reactivities of metalloproteins are directly linked to local environment effects produced by the protein matrix around the metal cofactor. A complete understanding of how the protein matrix provides these interactions would allow for the design of functional metalloproteins. The de novo computational design of proteins have been successfully used in design of active sites that bind metals like di-iron, zinc, copper containing cofactors; however, precisely designing active sites that can bind small molecule ligands (e.g., substrates) along with metal cofactors is still a challenge in the field. The de novo computational design of a functional metalloprotein that contains a purposefully designed substrate binding site would allow for precise control of chemical function and reactivity. Our research strategy seeks to elucidate the design features necessary to bind the cofactor protoporphyrin IX (hemin) in close proximity to a substrate binding pocket in a four helix bundle. First- and second-shell interactions are computationally designed to control orientation, electronic structure, and reaction pathway of the cofactor and substrate. The design began with a parameterized helical backbone that positioned a single histidine residue (as an axial ligand) to receive a second-shell H-bond from a Threonine on the neighboring helix. The metallo-cofactor, hemin was then manually placed in the binding site. A structural feature, pi-bulge was introduced to give substrate access to the protoporphyrin IX. These de novo metalloproteins are currently being tested for their activity towards hydroxylation and epoxidation. The de novo designed protein shows hydroxylation of aniline to 4-aminophenol. This study will help provide structural information of utmost importance in understanding de novo computational design variables impacting the functional activities of a protein.

Keywords: metalloproteins, protein design, de novo protein, biocatalysis

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