Search results for: molecular mobility

Authors: Riccardo Zanni, Maria Galvez-Llompart, Ramon Garcia-Domenech, Jorge Galvez

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Biopesticides, such as naturally occurring chemicals, pheromones, fungi, bacteria and insect predators are often a winning choice in crop protection because of their environmental friendly profile. They are considered to have lower toxicity than traditional pesticides. After almost a century of pesticides use, resistances to traditional insecticides are wide spread, while those to bioinsecticides have raised less attention, and resistance management is frequently neglected. This seems to be a crucial mistake since resistances have already occurred for many marketed biopesticides. With an eye to the future, we present here a selection of new natural occurring chemicals as potential bioinsecticides. The molecules were selected using a consolidated mathematical paradigm called molecular topology. Several QSAR equations were depicted and subsequently applied for the virtual screening of hundred thousands molecules of natural origin, which resulted in the selection of new potential bioinsecticides. The most innovative aspect of this work does not only reside in the importance of the identification of new molecules overcoming biopesticides’ resistances, but on the possibility to promote shared knowledge in the field of green chemistry through this unique in silico discipline named molecular topology.

Keywords: green chemistry, QSAR, molecular topology, biopesticide

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Authors: Ajeni Ari

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In addressing gender and transport, considerations of mobility disparities amongst users are important. Public transport (PT) policy and design do not efficiently account for the varied mobility practices between men and women, with literature only recently showing a movement towards gender inclusion in transport. Arrantly, transport policy and designs remain gender-blind to the variation of mobility needs. The global movement towards sustainability highlights the need for expeditious strategies that could mitigate biases within the existing system. At the forefront of such plan of action may, in part, be mandated inclusive infrastructural designs that stimulate user engagement with the transport system. Fundamentally access requires a means or an opportunity to entity, which for PT is an establishment of its physical environment and/or infrastructural design. Its practicality may be utilised with knowledge of shortcomings in tangible or intangible aspects of the service offerings allowing access to opportunities. To inform on existing biases in PT planning and design, this study analyses qualitative data to examine the opinions and lived experiences among transport user in Ireland. Findings show that infrastructural design plays a significant role in users’ engagement with the service. Paramount to accessibility are service provisions that cater to both user interactions and those of their dependents. Apprehension to use the service is more so evident with women in comparison to men, particularly while carrying out household duties and caring responsibilities at peak times or dark hours. Furthermore, limitations are apparent with infrastructural service offerings that do not accommodate the physical (dis)ability of users, especially universal design. There are intersecting factors that impinge on accessibility, e.g., safety and security, yet essentially, infrastructural design is an important influencing parameter to user perceptual conditioning. Additionally, data discloses the need for user intricacies to be factored in transport planning geared towards gender inclusivity, including mobility practices, travel purpose, transit time or location, and system integration.

Keywords: public transport, accessibility, women, transport infrastructure

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Authors: G. R. Hashemi Tabar, G. R. Razmi, F. Mirshekar

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Echinococcus granulosus have ten strains from G1 to G9. Each strain is related to special intermediated host. The morphology, epidemiology, treatment and control in these strains are different. There are many morphological and molecular methods to differentiate of Echinococcus strains. However, using both methods were provided better information about identification of each strain. The aim of study was to identify Echinococcus granulosus strain of hydrated cysts in slaughtered sheep using morphological and molecular methods in Mashhad area. In the present study, the infected liver and lung with hydatid cysts were collected and transferred to laboratory. The hydatid cyst liquid was extracted and morphological characters of rostellar hook protosclocies were measured using micrometer ocular. The total length of large blade length of large hooks, total length of small and blade length of small hooks, and number of hooks per protoscolex were 23± 0.3μm, 11.7±0.5 μm, 19.3±1.1 μm,8±1.1 and 33.7±0.7 μm, respectively. In molecular section of the study, DNA each samples was extracted with MBST Kit and development of PCR using special primers (EgF, EgR) which amplify fragment of ITS1 gen. The PCR product was digested with Bsh1236I enzyme. Based on pattern of PCR-RLFP results (four band forming), G1, G2 and G3 strain of Echinococcus granulosus were obtained. Differentiation of three strains was done using sequencing analysis and G1 strain was diagnosed. The agreement between the molecular results with morphometric characters of rosetellar hook was confirmed the presence of G1 strain of Echinococcus in the slaughtered sheep of Mashhad area.

Keywords: Echinococcus granulosus, Hydatid cyst, PCR, sheep

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Authors: Nayeli Camacho, Fernanda Lara-Perez, Carolina Ortega-Portilla, Diego G. Espinosa-Arbelaez, Juan M. Alvarado-Orozco, Guillermo C. Mondragon-Rodriguez

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Ultra-high molecular weight polyethylene (UHMWPE) has been the gold standard material for total knee replacements for almost five decades. Wear damage to UHMWPE articulating surface is inevitable due to the natural sliding and rolling movements of the knee. This generates a considerable amount of wear debris, which results in mechanical instability of the joint, reduces joint mobility, increases pain with detrimental biologic responses, and causes component loosening. The presence of wear particles has been closely related to adverse reactions in the knee joint surrounding tissue, especially for particles in the range of 0.3 to 2 μm. Carbon-based materials possess excellent mechanical properties and have shown great promise in tribological applications. In this study, diamond-like carbon coatings (DLC) and carbon nanotubes (CNTs) were used to decrease the wear rate of ultra-high molecular weight polyethylene. A titanium doped DLC (Ti-DLC) was deposited by magnetron sputtering on stainless steel precision spheres while CNTs were used as a second phase reinforcement in UHMWPE at a concentration of 1.25 wt.%. A comparative tribological analysis of the wear of UHMWPE and UHMWPE-CNTs with a stainless steel counterpart with and without Ti-DLC coating is presented. The experimental wear testing was performed on a pin-on-disc tribometer under dry conditions, using a reciprocating movement with a load of 1 N at a frequency of 2 Hz for 100,000 and 200,000 cycles. The wear tracks were analyzed with high-resolution scanning electron microscopy to determine wear modes and observe the size and shape of the wear debris. Furthermore, profilometry was used to study the depth of the wear tracks and to map the wear of the articulating surface. The wear tracks at 100,000 and 200,000 cycles on all samples were relatively shallow, and they were in the range of average roughness. It was observed that the Ti-DLC coating decreases the mass loss in the UHMWPE and the depth of the wear track. The combination of both carbon-based materials decreased the material loss compared to the system of stainless steel and UHMWPE. Burnishing of the surface was the predominant wear mode observed with all the systems, more subtle for the systems with Ti-DLC coatings. Meanwhile, in the system composed of stainless steel-UHMWPE, the intrinsic surface roughness of the material was completely replaced by the wear tracks.

Keywords: CNT reinforcement, self-lubricating materials, Ti-DLC, UHMWPE tribological performance

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Authors: Carolyn Hatch, Laurent Simon

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Urban mobility and the transportation industry are undergoing a transformation, shifting from an auto production-consumption model that has dominated since the early 20th century towards new forms of personal and shared multi-modality [1]. This is shaped by key forces such as climate change, which has induced a shift in production and consumption patterns and efforts to decarbonize and improve transport services through, for instance, the integration of vehicle automation, electrification and mobility sharing [2]. Advanced innovation practices and platforms for experimentation and validation of new mobility products and services that are increasingly complex and multi-stakeholder-oriented are shaping this new world of mobility. Transportation hubs – such as airports - are emblematic of these disruptive forces playing out in the mobility industry. Airports are emerging as the core of innovation ecosystems on and around contemporary mobility issues, and increasingly recognized as complex public/private nodes operating in many societal dimensions [3,4]. These include urban development, sustainability transitions, digital experimentation, customer experience, infrastructure development and data exploitation (for instance, airports generate massive and often untapped data flows, with significant potential for use, commercialization and social benefit). Yet airport innovation practices have not been well documented in the innovation literature. This paper addresses this gap by proposing a model of airport innovation that aims to equip airport stakeholders to respond to these new and complex innovation needs in practice. The methodology involves: 1 – a literature review bringing together key research and theory on airport innovation management, open innovation and innovation ecosystems in order to evaluate airport practices through an innovation lens; 2 – an international benchmarking of leading airports and their innovation practices, including such examples as Aéroports de Paris, Schipol in Amsterdam, Changi in Singapore, and others; and 3 – semi-structured interviews with airport managers on key aspects of organizational practice, facilitated through a close partnership with the Airport Council International (ACI), a major stakeholder in this research project. Preliminary results find that the most successful airports are those that have shifted to a multi-stakeholder, platform ecosystem model of innovation. The recent entrance of new actors in airports (Google, Amazon, Accor, Vinci, Airbnb and others) have forced the opening of organizational boundaries to share and exchange knowledge with a broader set of ecosystem players. This has also led to new forms of governance and intermediation by airport actors to connect complex, highly distributed knowledge, along with new kinds of inter-organizational collaboration, co-creation and collective ideation processes. Leading airports in the case study have demonstrated a unique capacity to force traditionally siloed activities to “think together”, “explore together” and “act together”, to share data, contribute expertise and pioneer new governance approaches and collaborative practices. In so doing, they have successfully integrated these many disruptive change pathways and forced their implementation and coordination towards innovative mobility outcomes, with positive societal, environmental and economic impacts. This research has implications for: 1 - innovation theory, 2 - urban and transport policy, and 3 - organizational practice - within the mobility industry and across the economy.

Keywords: airport management, ecosystem, innovation, mobility, platform, transport hubs

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Authors: Saul Emilio Rivero Mejia, Estefanya Marin Tabares, Carlos Andres Rodriguez Toro, Katherine Bolano Restrepo, Sarita Santa Cortes

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Medellin is the Colombian city with the best public transportation system in the country, which is composed of two subway lines, five metro cables, two Bus Rapid Transit lines, and a streetcar. But despite the above, the Aburra Valley, the area in which the city is located, comparatively speaking, has a lower number of urban roads per inhabitant built, compared to the national average. In addition, since there is approximately one vehicle for every three inhabitants in Medellin, the problems of congestion and environmental pollution have become more acute over the years, and it has even been necessary to implement restrictive measures to the use of private vehicles on a permanent basis. In that sense, due to the limitations of physical space, the low public investment in road infrastructure, it is necessary to opt for mobility alternatives according to the above. Within the options for the city, there is what is known as micromobility. Micromobility is understood as those small and light means of transport used to travel short distances, which use electrical energy, such as skateboards and bicycles. These transport alternatives have a high potential for use by the city's young population, but this requires an adequate infrastructure and also state regulation. Taking into account the above, this paper will analyze the current state and future of micro mobility in the city of Medellin, making a prospective analysis, supported by a PEST (political, economic, social and technological) analysis. Based on the above, it is expected to identify the growth of demand for these alternative means and its impact on the mobility of the city in the medium and short term.

Keywords: electric, micromobility, transport, sustainable

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Authors: Elahe Moradi, Hoseinali A. Khonakdar

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The escalating interest in renewable polymers is undeniable, albeit accompanied by inherent challenges. In our study, we endeavored to make a significant contribution to environmental conservation by introducing an eco-friendly structure, developed through an innovative approach. Specifically, we enhanced the compatibility between two immiscible polymers, namely poly (lactic acid) (PLA) and poly (butylene adipate-co-terephthalate) (PBAT). Our strategy involved the use of polyhedral oligomeric silsesquioxanes (POSS) nanoparticles, equipped with an epoxy functional group (Epoxy-POSS), to accomplish this objective with solution casting method. The incorporation of 1% nanoparticles into the PLA blend resulted in a decrease in its cold crystallization temperature. Furthermore, these nanoparticles possess the requisite capability to enhance molecular mobility, facilitated by the induction of a lubrication effect. The emergence of a PLA-CO-POSS-CO-PBAT structure at the interface between PLA and PBAT led to a significant amplification of the interactions at the interface of the matrix and the dispersed phase.

Keywords: compatibilization, thermal behavior, structure-properties, nanocomposite, PLA, PBAT

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Authors: B. Casper

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The energy transition towards renewable energies and drastically reduced carbon dioxide emissions in Germany drives multiple sectors into a transformation process. Photovoltaic and on-shore wind power are predominantly feeding in the low and medium-voltage grids. The electricity grid is not laid out to allow an increasing feed-in of power in low and medium voltage grids. Electric mobility is currently in the run-up phase in Germany and still lacks a significant amount of charging stations. The additional power demand by e-mobility cannot be supplied by the existing electric grids in most cases. The future demands in heating and cooling of commercial and residential buildings are increasingly generated by heat-pumps. Yet the most important part in the energy transition is the storage of surplus energy generated by photovoltaic and wind power sources. Water electrolysis is one way to store surplus energy known as power-to-gas. With the vehicle-to-grid technology, the upcoming fleet of electric cars could be used as energy storage to stabilize the grid. All these processes use direct current (DC). The demand of bi-directional flow and higher efficiency in the future grids can be met by using DC. The Flexible Electrical Networks (FEN) research campus at RWTH Aachen investigates interdisciplinary about the advantages, opportunities, and limitations of DC grids. This paper investigates the impact of DC grids as a technological innovation on the urban form and urban life. Applying explorative scenario development, analyzation of mapped open data sources on grid networks and research-by-design as a conceptual design method, possible starting points for a transformation to DC medium voltage grids could be found. Several fields of action have emerged in which DC technology could become a catalyst for future urban development: energy transition in urban areas, e-mobility, and transformation of the network infrastructure. The investigation shows a significant potential to increase renewable energy production within cities with DC grids. The charging infrastructure for electric vehicles will predominantly be using DC in the future because fast and ultra fast charging can only be achieved with DC. Our research shows that e-mobility, combined with autonomous driving has the potential to change the urban space and urban logistics fundamentally. Furthermore, there are possible win-win-win solutions for the municipality, the grid operator and the inhabitants: replacing overhead transmission lines by underground DC cables to open up spaces in contested urban areas can lead to a positive example of how the energy transition can contribute to a more sustainable urban structure. The outlook makes clear that target grid planning and urban planning will increasingly need to be synchronized.

Keywords: direct current, e-mobility, energy transition, grid planning, renewable energy, urban planning

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Authors: Merouane Salhi, Toufik Zebbiche, Omar Abada

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When the stagnation pressure of perfect gas increases, the specific heat and their ratio do not remain constant anymore and start to vary with this pressure. The gas does not remain perfect. Its state equation change and it becomes a real gas. In this case, the effects of molecular size and inter molecular attraction forces intervene to correct the state equation. The aim of this work is to show and discuss the effect of stagnation pressure on supersonic thermo dynamical, physical and geometrical flow parameters, to find a general case for real gas. With the assumptions that Berthelot’s state equation accounts for molecular size and inter molecular force effects, expressions are developed for analyzing supersonic flow for thermally and calorically imperfect gas lower than the dissociation molecules threshold. The designs parameters for supersonic nozzle like thrust coefficient depend directly on stagnation parameters of the combustion chamber. The application is for air. A computation of error is made in this case to give a limit of perfect gas model compared to real gas model.

Keywords: supersonic flow, real gas model, Berthelot’s state equation, Simpson’s method, condensation function, stagnation pressure

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Authors: Umar D. M., Aminu A. M., Izaddeen K. Y.

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Deployments of mini macrocell base stations also referred to as femtocells, improve the quality of service of indoor and outdoor users. Nevertheless, mobility management remains a key issue with regards to their deployment. This paper is leaned towards this issue, with an in-depth focus on the most important aspect of mobility management -handover. In handover management, making a handover decision in the LTE two-tier macrocell femtocell network is a crucial research area. Decision algorithms in this research are classified and comparatively analyzed according to received signal strength, user equipment speed, cost function, and interference. However, it was observed that most of the discussed decision algorithms fail to consider cell selection with hybrid access policy in a single macrocell multiple femtocell scenario, another observation was a majority of these algorithms lack the incorporation of user equipment residence parameter. Not including this parameter boosts the number of unnecessary handover occurrence. To deal with these issues, a sophisticated handover decision algorithm is proposed. The proposed algorithm considers the user’s velocity, received signal strength, residence time, as well as the femtocell base station’s access policy. Simulation results have shown that the proposed algorithm reduces the number of unnecessary handovers when compared to conventional received signal strength-based handover decision algorithm.

Keywords: user-equipment, radio signal service, long term evolution, mobility management, handoff

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Authors: Zeeshan Ahmed, Ajinkya Sarode, Pratik Basarkar, Atul Bhargav, Debjyoti Banerjee

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The use of CO₂ in oil recovery and in CO₂ capture and storage is gaining traction in recent years. These applications involve heat transfer between CO₂ and the base fluid, and hence, there arises a need to improve the thermal conductivity of CO₂ to increase the process efficiency and reduce cost. One way to improve the thermal conductivity is through nanoparticle addition in the base fluid. The nanofluid model in this study consisted of copper (Cu) nanoparticles in varying concentrations with CO₂ as a base fluid. No experimental data are available on thermal conductivity of CO₂ based nanofluid. Molecular dynamics (MD) simulations are an increasingly adopted tool to perform preliminary assessments of nanoparticle (NP) fluid interactions. In this study, the effect of the formation of a nanolayer (or molecular layering) at the gas-solid interface on thermal conductivity is investigated using equilibrium MD simulations by varying NP diameter and keeping the volume fraction (1.413%) of nanofluid constant to check the diameter effect of NP on the nanolayer and thermal conductivity. A dense semi-solid fluid layer was seen to be formed at the NP-gas interface, and the thickness increases with increase in particle diameter, which also moves with the NP Brownian motion. Density distribution has been done to see the effect of nanolayer, and its thickness around the NP. These findings are extremely beneficial, especially to industries employed in oil recovery as increased thermal conductivity of CO₂ will lead to enhanced oil recovery and thermal energy storage.

Keywords: copper-CO2 nanofluid, molecular dynamics simulation, molecular interfacial layer, thermal conductivity

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Authors: Ömer Tamer, Davut Avcı, Yusuf Atalay

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Novel picolinate complex of manganese(II) ion, [Mn(pic)2] [pic: picolinate or 2-pyridinecarboxylate], was prepared and fully characterized by single crystal X-ray structure determination. The manganese(II) complex was characterized by FT-IR, FT-Raman and UV–Vis spectroscopic techniques. The C=O, C=N and C=C stretching vibrations were found to be strong and simultaneously active in IR and spectra. In order to support these experimental techniques, density functional theory (DFT) calculations were performed at Gaussian 09W. Although the supramolecular interactions have some influences on the molecular geometry in solid state phase, the calculated data show that the predicted geometries can reproduce the structural parameters. The molecular modeling and calculations of IR, Raman and UV-vis spectra were performed by using DFT levels. Nonlinear optical (NLO) properties of synthesized complex were evaluated by the determining of dipole moment (µ), polarizability (α) and hyperpolarizability (β). Obtained results demonstrated that the manganese(II) complex is a good candidate for NLO material. Stability of the molecule arising from hyperconjugative interactions and charge delocalization was analyzed using natural bond orbital (NBO) analysis. The highest occupied and the lowest unoccupied molecular orbitals (HOMO and LUMO) which is also known the frontier molecular orbitals were simulated, and obtained energy gap confirmed that charge transfer occurs within manganese(II) complex. Molecular electrostatic potential (MEP) for synthesized manganese(II) complex displays the electrophilic and nucleophilic regions. From MEP, the the most negative region is located over carboxyl O atoms while positive region is located over H atoms.

Keywords: DFT, picolinate, IR, Raman, nonlinear optic

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

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This study considers the selection of the most suitable in silico molecular descriptors that could be used for s-triazine pesticides characterization. Suitable descriptors among topological, geometrical and physicochemical are used for quantitative structure-retention relationships (QSRR) model establishment. Established models were obtained using linear regression (LR) and multiple linear regression (MLR) analysis. In this paper, MLR models were established avoiding multicollinearity among the selected molecular descriptors. Statistical quality of established models was evaluated by standard and cross-validation statistical parameters. For detection of similarity or dissimilarity among investigated s-triazine pesticides and their classification, principal component analysis (PCA) and hierarchical cluster analysis (HCA) were used and gave similar grouping. This study is financially supported by COST action TD1305.

Keywords: chemometrics, classification analysis, molecular descriptors, pesticides, regression analysis

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Authors: Maedeh Rahimnejad, Bahman Vahidi, Bahman Ebrahimi Hoseinzadeh, Fatemeh Yazdian, Puria Motamed Fath, Roghieh Jamjah

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Introduction: The intensive labor and high cost of developing new vehicles for controlled drug delivery highlights the need for a change in their discovery process. Computational models can be used to accelerate experimental steps and control the high cost of experiments. Methods: In this work, to better understand the interaction of anti-cancer drug and the nanocarrier with the cell membrane, we have done molecular dynamics simulation using NAMD. We have chosen paclitaxel for the drug molecule and dipalmitoylphosphatidylcholine (DPPC) as a natural phospholipid nanocarrier. Results: Next, center of mass (COM) between molecules and the van der Waals interaction energy close to the cell membrane has been analyzed. Furthermore, the simulation results of the paclitaxel interaction with the cell membrane and the interaction of DPPC as a nanocarrier loaded by the drug with the cell membrane have been compared. Discussion: Analysis by molecular dynamics (MD) showed that not only the energy between the nanocarrier and the cell membrane is low, but also the center of mass amount decreases in the nanocarrier and the cell membrane system during the interaction; therefore they show significantly better interaction in comparison to the individual drug with the cell membrane.

Keywords: anti-cancer drug, center of mass, interaction energy, molecular dynamics simulation, nanocarrier

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Authors: S. Benessam, T. H. Debieche, A. Drouiche, F. Zahi, S. Mahdid

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The intensive use of the chemical fertilizers and the pesticides in agriculture often produces a contamination of the groundwater by organic pollutants. The irrigation and/or rainwater transport the pollutants towards groundwater or water surface. Among these pollutants, one finds the nitrogen, often observed in the agricultural zones in the nitrate form. In order to understand the form and chemical mobility of nitrogen in groundwater, this study was conducted. A two-monthly monitoring of the parameters physicochemical and chemistry of water of the alluvial plain of Nil river (North-eastern Algerian) were carried out during the period from November 2013 to January 2015 as well as an in-situ investigation of the various chemical products used by the farmers. The results show a raise concentration of nitrates in the wells (depth < 20 m) of the plain, which the concentrations arrive at 50 mg/L (standard of potable water). On the other hand in drillings (depth > 20 m), one observes two behaviors. The first in the upstream part, where the aquifer is unconfined and the medium is oxidizing, one observes the weak nitrate concentrations, indicating its absorption by the ground during the infiltration of water towards the groundwater. The second in the central and downstream parts, where the groundwater is locally confined and the reducing medium, one observes an absence of nitrates and the appearance of nitrites and ammonium, indicating the reduction of nitrates. The projection of the analyses on diagrams Eh-pH of nitrogen has enabled to us to determine the intervals of variation of the nitrogen forms. This study also highlighted the effect of the rains, the pumping and the nature of the geological formations in the form and the mobility of nitrogen in the plain.

Keywords: groundwater, nitrogen, mobility, speciation

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Authors: Pushplata Garg

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Mobility, is an integral part of living and sustainability of urban mobility, is essential not only for, but also for addressing global warming and climate change. However, very little is understood about the obstacles/hurdles and likely challenges in the success of plans for sustainable urban mobility in Indian cities from the public perspective. Whereas some of the problems and issues are common to all cities, others vary considerably with financial status, function, the size of cities and culture of a place. Problems and issues similar in all cities relate to availability, efficiency and safety of public transport, last mile connectivity, universal accessibility, and essential planning and design requirements of pedestrians and cyclists are same. However, certain aspects like the type of means of public transportation, priority for cycling and walking, type of roadside activities, are influenced by the size of the town, average educational and income level of public, financial status of the local authorities, and culture of a place. The extent of public awareness, civic sense, maintenance of public spaces and law enforcement vary significantly from large metropolitan cities to small and medium towns in countries like India. Besides, design requirements for shading, location of public open spaces and sitting areas, street furniture, landscaping also vary depending on the climate of the place. Last mile connectivity plays a major role in success/ effectiveness of public transport system in a city. In addition to the provision of pedestrian footpaths connecting important destinations, sitting spaces and necessary amenities/facilities along footpaths; pedestrian movement to public transit stations is encouraged by the presence of quality roadside public spaces. It is not only the visual attractiveness of streetscape or landscape or the public open spaces along pedestrian movement channels but the activities along that make a street vibrant and attractive. These along with adequate spaces to rest and relax encourage people to walk as is observed in cities with successful public transportation systems. The paper discusses problems and issues of pedestrians for last mile connectivity in the context of Delhi, Chandigarh, Gurgaon, and Roorkee- four Indian cities representing varying urban contexts, that is, of metropolitan, large and small cities.

Keywords: pedestrianisation, roadside public spaces, last mile connectivity, sustainable urban mobility

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Authors: Henry Gonzalo Acurio Flores, Alvaro Nicolas Corral Naveda, Juan Francisco Fonseca Palacios

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In Ecuador, subventions on fossil fuels for the road transportation sector have always been part of its economy throughout time, mainly because of demagogy and populism from political leaders. It is clearly seen that the government cannot maintain the subsidies anymore due to its commercial balance and its general state budget; subsidies are a key barrier to implementing the use of cleaner technologies. However, during the last few months, the elimination of subsidies has been done gradually with the purpose of reaching international prices. It is expected that with this measure, the population will opt for other means of transportation, and in a certain way, it will promote the use of private electric vehicles and public, e.g., taxis and buses (urban transport). Considering the three main elements of sustainable development, an analysis of the social, economic, and environmental impacts of eliminating subsidies will be generated at the country level. To achieve this, four scenarios will be developed in order to determine how the subsidies will contribute to the promotion of electro-mobility. 1) A Business as Usual BAU scenario; 2) the introduction of 10 000 electric vehicles by 2025; 3) the introduction of 100 000 electric vehicles by 2030; 4) the introduction of 750 000 electric vehicles by 2040 (for all the scenarios buses, taxis, lightweight duty vehicles, and private vehicles will be introduced, as it is established in the National Electro Mobility Strategy for Ecuador). The Low Emissions Analysis Platform (LEAP) will be used, and it will be suitable to determine the cost for the government in terms of importing derivatives for fossil fuels and the cost of electricity to power the electric fleet that can be changed. The elimination of subventions generates fiscal resources for the state that can be used to develop other kinds of projects that will benefit Ecuadorian society. It will definitely change the energy matrix, and it will provide energy security for the country; it will be an opportunity for the government to incentivize a greater introduction of renewable energies, e.g., solar, wind, and geothermal. At the same time, it will also reduce greenhouse gas emissions (GHG) from the transportation sector, considering its mitigation potential, which as a result, will ameliorate the inhabitant quality of life by improving the quality of air, therefore reducing respiratory diseases associated with exhaust emissions, consequently, achieving sustainability, the Sustainable Development Goals (SDGs), and complying with the agreements established in the Paris Agreement COP 21 in 2015. Electro mobility in Latin America and the Caribbean can only be achieved by the implementation of the right policies at the central government, which need to be accompanied by a National Urban Mobility Policy (NUMP) and can encompass a greater vision to develop holistic, sustainable transport systems at local governments.

Keywords: electro mobility, energy, policy, sustainable transportation

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Authors: Abhinav Bajpayee, Shubham Damke, Rupal Ranjan, Neha Bharti

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Polymer flooding is a dramatic improvement in water flooding and quickly becoming one of the EOR technologies. Used for improving oil recovery. With the increasing energy demand and depleting oil reserves EOR techniques are becoming increasingly significant .Since most oil fields have already begun water flooding, chemical EOR technique can be implemented by using fewer resources than any other EOR technique. Polymer helps in increasing the viscosity of injected water thus reducing water mobility and hence achieves a more stable displacement .Polymer flooding helps in increasing the injection viscosity as has been revealed through field experience. While the injection of a polymer solution improves reservoir conformance the beneficial effect ceases as soon as one attempts to push the polymer solution with water. It is most commonly applied technique because of its higher success rate. In polymer flooding, a water-soluble polymer such as Polyacrylamide is added to the water in the water flood. This increases the viscosity of the water to that of a gel making the oil and water greatly improving the efficiency of the water flood. It also improves the vertical and areal sweep efficiency as a consequence of improving the water/oil mobility ratio. Polymer flooding plays an important role in oil exploitation, but around 60 million ton of wastewater is produced per day with oil extraction together. Therefore the treatment and reuse of wastewater becomes significant which can be carried out by electro dialysis technology. This treatment technology can not only decrease environmental pollution, but also achieve closed-circuit of polymer flooding wastewater during crude oil extraction. There are three potential ways in which a polymer flood can make the oil recovery process more efficient: (1) through the effects of polymers on fractional flow, (2) by decreasing the water/oil mobility ratio, and (3) by diverting injected water from zones that have been swept. It has also been suggested that the viscoelastic behavior of polymers can improve displacement efficiency Polymer flooding may also have an economic impact because less water is injected and produced compared with water flooding. In future we need to focus on developing polymers that can be used in reservoirs of high temperature and high salinity, applying polymer flooding in different reservoir conditions and also combine polymer with other processes (e.g., surfactant/ polymer flooding).

Keywords: fractional flow, polymer, viscosity, water/oil mobility ratio

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Authors: M. Zemouli, K. Amara, M. Elkeurti, Y. Benallou

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We present the molecular dynamic simulations results of the structural and dynamical properties of the zinc-blende GaBi over a wide range of temperature (300-1000) K. Our simulation where performed in the framework of the three-body Tersoff potential, which accurately reproduces the lattice constants and elastic constants of the GaBi. A good agreement was found between our calculated results and the available theoretical data of the lattice constant, the bulk modulus and the cohesive energy. Our study allows us to predict the thermodynamic properties such as the specific heat and the lattice thermal expansion. In addition, this method allows us to check its ability to predict the phase transition of this compound. In particular, the transition pressure to the rock-salt phase is calculated and the results are compared with other available works.

Keywords: Gallium compounds, molecular dynamics simulations, interatomic potential thermodynamic properties, structural phase transition

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Authors: Lingling Li, Peng Zhao, Runze Guan, Alice Jones, Tao Yu

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Background: Shoulder pain and weakness are associated with complex pathologies and often precludes weightlifters from participation in training. The role and mode of exercise training in weightlifters with shoulder pathology remains unclear. Objectives: This case report described an exercise program in management of an elite weightlifter with primary complaint of right shoulder pain and weakness. Methods: A 22-year-old weightlifter presented with 2-year duration of right shoulder pain and weakness which was worsened by routine weightlifting training, and symptoms were not relieved with steroid injection, manual therapy nor usual physiotherapy. There was a limitation in all active range of motion especially horizontal extension (13ᵒ) and external rotation (41ᵒ) with pain intensity at 4/10 and 10/10 (numeric pain rating score) respectively. Muscle weakness was most significant at supraspinatus and teres minor, 38% and 27% respectively compared to his left shoulder (hand-held dynamometry, Micro FET2). An exercise training program focusing on improving mobility was designed for this athlete following a comprehensive physical assessment. Exercises included specific stretching, muscle activating and scapular stability training; once per day, and for 60 minutes each session. All exercises were completed under instruction as pain allowed. Quantitative assessment was conducted at the end of each week for 3 weeks. Outcomes: After the program, the athlete was pain-free in all movements except the O’Brien active compression internal rotation test, the pain was however reduced from 10/10 to 3/10. The horizontal extension and external rotation range increased to 79ᵒ to 120ᵒ respectively, and strength of all rotator cuff muscles returned to normal. At 1-month follow up, the athlete was totally pain-free and had returned to normal function and weightlifting training activities. The outcomes sustained through 6-month and one year. Conclusion: This case report supports the use of a mobility-focused exercise program for management of shoulder pain and weakness in an elite weightlifter athlete.

Keywords: exercise training, mobility, rehabilitation, shoulder pain, weightlifting

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Authors: Nidhi Prabha

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Transportation as a sector is one of the most significant infrastructural elements of the ‘urban.' The distinctness of an urban life in a city is marked by the dynamic movements that it enables within the city-space. Therefore it is important to study the public-transport systems that enable and foster mobility which characterizes the urban. It is also crucial to underscore the way one is examining the urban transport systems - either as an infrastructural unit in a strict physical-structural sense or as a structural unit which acts as a prism refracting multiple experiences depending on the location of the ‘commuter.' In the proposed paper, the attempt is to uncover and investigate the assumption of the neuter-commuter by looking at urban transportation in the secondary sense i.e. as a structural unit which is experienced differently by different kinds of commuters, thus making transportation deeply distributed with various social structures and locations like class or gender which map onto the transport systems. To this end, the public-transit systems operating in Urban Delhi i.e. the Delhi Metros and the Delhi Transport Corporation run public-buses are looked at as case studies. The study is premised on the knowledge and data gained from both primary and secondary sources. Primary sources include data and knowledge collected from fieldwork, the methodology for which has ranged from adopting ‘mixed-methods’ which is ‘Qualitative-then-Quantitative’ as well as borrowing ethnographic techniques. Apart from fieldwork, other primary sources looked at including Annual Reports and policy documents of the Delhi Metro Rail Corporation (DMRC) and the Delhi Transport Corporation (DTC), Union and Delhi budgets, Economic Survey of Delhi, press releases, etc. Secondary sources include the vast array of literature available on the critical nodes that inform the research like gender, transport geographies, urban-space, etc. The study indicates a deeply-distributed urban transport system wherein the various social-structural locations or different kinds of commuters map onto the way these different commuters experience mobility or movement within the city space. Mobility or movement, therefore, becomes gendered or has class-based ramifications. The neuter-commuter assumption is thus challenged. Such an understanding enables us to challenge the anonymity which the ‘urban’ otherwise claims it provides over the rural. The rural is opposed to the urban wherein urban ushers a modern way of life, breaking ties of traditional social identities. A careful study of the transport systems through the traveling patterns and choices of the commuters, however, indicate that this does not hold true as even the same ‘public-space’ of the transport systems allocates different places to different kinds of commuters. The central argument made though the research done is therefore that infrastructure like urban-transport-systems has to be studied and examined as seen beyond just a physical structure. The various experiences of daily mobility of different kinds of commuters have to be taken into account in order to design and plan more inclusive transport systems.

Keywords: gender, infrastructure, mobility, urban-transport-systems

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Authors: Koo-Yeon Kim, Eun-Hye Kim, Tae-Il Son

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Epidermal Growth Factor (EGF, Mw=6,045) has been reported to have high efficiency of wound repair and anti-wrinkle effect. However, the half-life of EGF in the body is too short to exert the biological activity effectively when applied in free form. Growth Factors can be stabilized by immobilization with carbohydrates from thermal and proteolytic degradation. Low molecular weight chitosan (LMCS) and its derivate prepared by hydrogen peroxide has high solubility. LM6A6DC was successfully prepared as a reactive carbohydrate for the stabilization of EGF by the reactions of LMCS with alkalization, tosylation, azidation and reduction. The structure of LM6A6DC was confirmed by FT-IR, 1H NMR and elementary analysis. For enhancing the stability of free EGF, EGF was attached with LM6A6DC by using water-soluble carbodiimide. EGF-LM6A6DC conjugates did not show any cytotoxicity on the Normal Human Dermal Fibroblast(NHDF) 3T3 proliferation at least under 100 ㎍/㎖. In the result, it was considered that LM6A6DC is suitable to immobilize of growth factor.

Keywords: epidermal growth factor (EGF), low-molecular-weight chitosan, immobilization

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Authors: Rian de Villiers

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Human mobility is one of the most significant development, foreign policy and domestic issues in the world today. Teacher loss due to migration is a global phenomenon that is impacting both developed and developing nations the world over. The purpose of this study was to find out how many newly qualified South African teachers were planning to teach in a foreign country; what were the prospective migrant teachers’ motives for migration; what destination countries were the most popular and why; and what were the prospective migrant teachers’ information needs before leaving South Africa. A group of final-year Bachelor of Education student teachers from a single university responded to a questionnaire on intra-and intercontinental migration. The responses were analysed quantitatively and/or qualitatively. The findings showed that 79% of the students indicated that they would be teaching in South Africa, 9% were planning to teach in another country, while 8% were undecided. More than a third of the students (38%) said that they would like to teach in another country in five years time. Just more than a quarter of the students (27%) preferred Australia as a destination, followed by the United Kingdom (16%), Korea (16%) and the USA (14%). The student teachers’ most important motive to teach in a foreign country was the opportunity to travel (27%), followed by earning a higher salary (26%) and professional development (23%). The student teachers indicated that their most important migration needs before leaving South Africa were information about health care, accommodation and banking assistance. Huge loss of teachers to host countries has a serious, negative impact upon the education system of most developing and/or source countries, including South Africa. Several steps and strategies to resolve teacher loss in South Africa are discussed.

Keywords: migration, academic mobility, teachers, teacher students, South Africa

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Authors: M. Dehestani, M. Ghasemi-Kooch

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In this work, adsorption of chlorophylls a and b pigments in aqueous solution on the inner and outer surfaces of single-walled carbon nanotube (SWCNT) has been studied using molecular dynamics simulation. The linear interaction energy algorithm has been used to calculate the binding free energy. The results show that the adsorption of two pigments is fine on the both positions. Although there is the close similarity between these two pigments, their interaction with the nanotube is different. This result is useful to separate these pigments from one another. According to interaction energy between the pigments and carbon nanotube, interaction between these pigments-SWCNT on the inner surface is stronger than the outer surface. The interaction of SWCNT with chlorophylls phytol tail is stronger than the interaction of SWCNT with porphyrin ring of chlorophylls.

Keywords: adsorption, chlorophyll, interaction, molecular dynamics simulation, nanotube

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Authors: Valentina Talu, Giulia Tola

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Current researches and applications aimed at exploring the role of spatial configuration as a means for improving the autonomy of people with ASD (Autism Spectrum Disorder), almost exclusively focus on the definition of criteria for the design of closed, separated, private spaces devoted only to people - mainly children - with ASD. In fact, very few researches specifically investigate the relation between the city and people with autism, focusing on their sensory experiences related to the interaction with the urban environment. The growing incidence of ASD and the need to guarantee during adulthood the actual opportunity to exercise the achieved level of autonomy and independency, emphasizes the necessity to ‘broaden’ the research perspective by investigating also the specific contribution of urban mobility policies and urban design to the enhancement of the quality of life of people with ASD. Starting from these considerations, the paper describes an ongoing research focused on the relation between the city and people with autism spectrum disorder, with the specific aim of promoting their possibility of walking across the city at the neighborhood scale, thus making the access to relevant urban spaces and services possible. In the first part, the paper proposes a framework for illustrating the commonly recurring problems that people with ASD face in their daily life when they interact with the urban environment (with reference to the capability approach). Subsequently, with the support of an in depth analysis of existing contributions (researches and projects) and an exchange with different experts (neuropsychiatrists, teachers, parents), are identified two urban requirements, then 'translated' into an integrated system of urban mobility policies and extra-small tactical project aimed at enhancing the actual possibility for people with ASD of walking through the city autonomously and safely. According to this vision, the promotion of the autonomy of people with ASD through the adoption of mobility policies and micro tactical urban projects can represent an opportunity for promoting and improving the overall quality of urban life.

Keywords: city and people with ASD, quality of urban life of disadvantaged people, urban capabilities, urban design

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Authors: M. Zemouli, K. Amara, M. Elkeurti, Y. Benallou

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We present a theoretical study of the structural, elastic and thermodynamic properties of the zinc-blende AlBi for a wide temperature range. The simulation calculation is performed in the framework of the molecular dynamics method using the three-body Tersoff potential which reproduces provide, with reasonable accuracy, the lattice constants and elastic constants. Our results for the lattice constant, the bulk modulus and cohesive energy are in good agreement with other theoretical available works. Other thermodynamic properties such as the specific heat and the lattice thermal expansion can also be predicted. In addition, this method allows us to check its ability to predict the phase transition of this compound. In particular, the transition pressure to the rock-salt phase is calculated and the results are compared with other available works.

Keywords: aluminium compounds, molecular dynamics simulations, interatomic potential, thermodynamic properties, structural phase transition

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Authors: D. S. Malatesh, K. J. Ananda, C. Ansar Kamran, K. Ganesh Udupa

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Dirofilaria repens is a mosquito-borne filarioid nematode of dogs and other carnivores and accidentally affects humans. D. repens is reported in many countries, including India. Subcutaneous dirofilariosis caused by D. repens is a zoonotic disease, widely distributed throughout Europe, Asia, and Africa, with higher prevalence reported in dogs from Sri Lanka (30-60%), Iran (61%) and Italy (21-25%). Dirofilariasis in dogs was diagnosed by detection of microfilariae in blood. Identification of different Dirofilaria species was done by using molecular methods like polymerase chain reaction (PCR). Even though many researchers reported molecular evidence of D. repens across India, to our best knowledge there is no data available on molecular diagnosis of D. repens in dogs and its zoonotic implication in Karnataka state a southern state in India. The aim of the present study was to identify the Dirofilaria species occurring in dogs from Karnataka, India. Out of 310 samples screened for the presence of microfilariae using traditional diagnostic methods, 99 (31.93%) were positive for the presence of microfilariae. Based on the morphometry, the microfilariae were identified as D. repens. For confirmation of species, the samples were subjected to PCR using pan filarial primers (DIDR-F1, DIDR-R1) for amplification of internal transcribed spacer region 2 (ITS2) of the ribosomal DNA. The PCR product of 484 base pairs on agarose gel was indicative of D. repens. Hence, a single PCR reaction using pan filarial primers can be used to differentiate filarial species found in dogs. The present study confirms that dirofilarial species occurring in dogs from Karnataka is D. repens and further sequencing studies are needed for genotypic characterization of D. repens.

Keywords: Dirofilaria repens, molecular characterization, polymerase chain reaction, Karnataka, India

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Authors: Makhlouf Mourad, Medkour Mihoub, Bouchher Omar, Messabih Sidi Mohamed, Benrachedi Khaled

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This work is the modeling and simulation of fluid flow (liquid) through porous media. This type of flow occurs in many situations of interest in applied sciences and engineering, fluid (oil) consists of several individual substances in pure, single-phase flow is incompressible and isothermal. The porous medium is isotropic, homogeneous optionally, with the rectangular format and the flow is two-dimensional. Modeling of hydrodynamic phenomena incorporates Darcy's law and the equation of mass conservation. Correlations are used to model the density and viscosity of the fluid. A finite volume code is used in the discretization of differential equations. The nonlinearity is treated by Newton's method with relaxation coefficient. The results of the simulation of the pressure and the mobility of liquid flowing through porous media are presented, analyzed, and illustrated.

Keywords: Darcy equation, middle porous, continuity equation, Peng Robinson equation, mobility

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Authors: Boda Sreenivas, Lyathakula Ravindranath, Kanugula Srishailam, Byru Venkatram Reddy

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Extensive research into the optimized structure and molecular properties of 3-Flouro-2-methylbenzoicacid(FMB), 3-Chloro-2-methoxybenzoicacid (CMB), and 3-Bromo-2-methylbenzoicacid (BMB) was carried out using FT-IR, FT-Raman and UV-Visible spectra, as well as theoretically using the DFT approach with B3LYPfunctional in conjunction with 6-311++G(d,p) basis set. The optimized structure was determined by evaluating torsional scans about free rotation bonds. Structure parameters, harmonic vibrational frequencies, potential energy distribution(PED), and infrared and Raman intensities were computed. The computational results from the DFT approach, such asFT-IR, FT-Raman, and UV-Visible spectra, were compared with the experimental results and found good agreement. Observed and calculated frequencies agreed with an rms error of 8.42, 6.60, and 6.95 cm-1 for FMB, CMB, and BMB, respectively. Unambiguous vibrational assignments were made for all fundamentals using PED and eigenvectors. The electronic HOMO-LUMO, H-bonding, and strong conjugative interactions across different molecular entities are discussed using experimental and simulated Ultraviolet-Visible spectra. The title molecules' molecular properties such as dipole moment, mean polarizability, and first-order hyperpolarizability, were calculated to study their non-linear optical (NLO) behavior. The chemical reactivity descriptors and mapped electrostatic surface potential (MESP) were also evaluated. Natural bond orbital (NBO) analysis was used to examine the stability of molecules resulting from hyperconjugative interactions and charge delocalization.

Keywords: ftir/raman spectra, DFT, NLO, homo-lumo, NBO, halogenated benzoic acids

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Authors: Mohamed Moussaoui

Abstract:

A series of thirty-one potential inhibitors targeting the epidermal growth factor receptor kinase (EGFR), derived from quinazoline, underwent 3D-QSAR analysis using CoMFA and CoMSIA methodologies. The training and test sets of quinazoline derivatives were utilized to construct and validate the QSAR models, respectively, with dataset alignment performed using the lowest energy conformer of the most active compound. The best-performing CoMFA and CoMSIA models demonstrated impressive determination coefficients, with R² values of 0.981 and 0.978, respectively, and Leave One Out cross-validation determination coefficients, Q², of 0.645 and 0.729, respectively. Furthermore, external validation using a test set of five compounds yielded predicted determination coefficients, R² test, of 0.929 and 0.909 for CoMFA and CoMSIA, respectively. Building upon these promising results, eighteen new compounds were designed and assessed for drug likeness and ADMET properties through in silico methods. Additionally, molecular docking studies were conducted to elucidate the binding interactions between the selected compounds and the enzyme. Detailed molecular dynamics simulations were performed to analyze the stability, conformational changes, and binding interactions of the quinazoline derivatives with the EGFR kinase. These simulations provided deeper insights into the dynamic behavior of the compounds within the active site. This comprehensive analysis enhances the understanding of quinazoline derivatives as potential anti-cancer agents and provides valuable insights for lead optimization in the early stages of drug discovery, particularly for developing highly potent anticancer therapeutics

Keywords: 3D-QSAR, CoMFA, CoMSIA, ADMET, molecular docking, quinazoline, molecular dynamic, egfr inhibitors, lung cancer, anticancer

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