Search results for: molecular evolution

Authors: T. Ganesan, M. S. Aris, I. Elamvazuthi, Momen Kamal Tageldeen

Abstract:

Terms set in power purchase agreements (PPA) challenge power utility companies in balancing between the returns (from maximizing power production) and securing long term supply contracts at capped production. The production limitation set in the PPA has driven efforts to maximize profits through efficient and economic power production. In this paper, a combined industrial-scale gas turbine (GT) - absorption chiller (AC) system is considered to cool the GT air intake for reducing the plant’s heat rate (HR). This GT-AC system is optimized while considering power output limitations imposed by the PPA. In addition, the proposed formulation accounts for uncertainties in the ambient temperature using Type-2 fuzzy programming. Using the enhanced chaotic differential evolution (CEDE), the Pareto frontier was constructed and the optimization results are analyzed in detail.

Keywords: absorption chillers (AC), turbine inlet air cooling (TIC), power purchase agreement (PPA), multiobjective optimization, type-2 fuzzy programming, chaotic differential evolution (CDDE)

Procedia PDF Downloads 310

Authors: M. F. Elzarei, A. M. Alseaf

Abstract:

Hundred uncorrelated animal and thirty six markers were used in this study to study the molecular characterization of Saudi native Ardi goat (BM18189, ILSTS030, INRA005, OarFCB48, BM2113, ILSTS033, INRA023, RM088, CSRD247, ILSTS034, INRA063, SRCRSP1, ILSTS002, ILSTS044, INRA172, SRCRSP5, ILSTS005, ILSTS049, MAF70, SRCRSP8, ILSTS011, ILSTS058, OarAE54, SRCRSP9, ILSTS019, ILSTS059, OARCP34, TGLA53, ILSTS022, ILSTS082, OARE129, TGLA73, ILSTS029, ILSTS087, OARE193, and RM004). Ardi goat showed high variability. The mean number of alleles per locus ranged from 5 in SRCRSP1 locus to 13.5 in CSRD247 locus. Gene diversities varied within a wide range, from 0.53 in ILSTS002 locus to 0.86 in RM088 locus. Hardy-Weinberg equilibrium was tested in order to evaluate the significance of inbreeding occurring in each locus in Ardi population. Only SRCRSP9, INRA005, ILSTS030 loci showed significance in this way.

Keywords: molecular characterization, microsatellite markers, Ardi goats, Hardy-Weinberg equilibrium

Procedia PDF Downloads 328

Authors: A. Douka, S. Vouyiouka, L. M. Papaspyridi, D. Korres, C. Papaspyrides

Abstract:

A "green" process was studied for the preparation of partially renewable aliphatic polyesters based on 1,4-butanediol and 1,8-octanediol with various diacids and derivatives, namely diethyl succinate, adipic acid, sebacic acid, 1,12-dodecanedioic acid and 1,14-tetradecanedioic acid. A first step of enzymatic prepolymerization was carried out in the presence of two different solvents, toluene and diphenylether, applying molecular sieves and vacuum, respectively, to remove polycondensation by-products. Poly(octylene adipate) (PE 8.6), poly(octylene dodecanate)(PE 8.12) and poly(octylene tetradecanate) (PE 8.14) were firstly enzymatically produced in toluene using molecular sieves giving however, low-molecular-weight products. Thereafter, the synthesis of PE 8.12 and PE 8.14 was examined under optimized conditions using diphenylether as solvent and a more vigorous by-product removal step, such as application of vacuum. Apart from these polyesters, the optimized process was also implemented for the production of another long-chain polyester-poly(octylene sebacate) (PE 8.10) and a short-chain polyester-poly(butylene succinate) (PE 4.4). Subsequently, bulk post-polymerization in the melt or solid state was performed. SSP runs involved absence of biocatalyst and reaction temperatures (T) in the vicinity of the prepolymer melting point (Tm-T varied between 15.5 up to 4oC). Focusing on PE 4.4 and PE 8.12, SSP took place under vacuum or flowing nitrogen leading to increase of the molecular weight and improvement of the end product physical appearance and thermal properties.

Keywords: aliphatic polyester, enzymatic polymerization, solid state polymerization, Novozym 435

Procedia PDF Downloads 324

Authors: Bikshalu Kalagadda, Srikanth Rangu

Abstract:

The important object of images segmentation is to extract objects with respect to some input features. One of the important methods for image segmentation is Level set method. Generally medical images and synthetic images with low contrast of pixel profile, for such images difficult to locate interested features in images. In conventional level set function, develops irregularity during its process of evaluation of contour of objects, this destroy the stability of evolution process. For this problem a remedy is proposed, a new hybrid algorithm is Clustering Level Set Evolution. Kernel fuzzy particles swarm optimization clustering with the Distance Regularized Level Set (DRLS) and Selective Binary, and Gaussian Filtering Regularized Level Set (SBGFRLS) methods are used. The ability of identifying different regions becomes easy with improved speed. Efficiency of the modified method can be evaluated by comparing with the previous method for similar specifications. Comparison can be carried out by considering medical and synthetic images.

Keywords: segmentation, clustering, level set function, re-initialization, Kernel fuzzy, swarm optimization

Procedia PDF Downloads 352

Authors: Strahinja Kovačević, Sanja Podunavac-Kuzmanović, Lidija Jevrić, Cristina Prandi, Piermichele Kobauri

Abstract:

The present study is based on molecular modeling of a series of twelve 5-(4-substituent-phenoxy)-3-methylfuran-2(5H)-one derivatives which have potential of strigolactones mimics toward Striga hermonthica. The first step of the analysis included the calculation of molecular descriptors which numerically describe the structures of the analyzed compounds. The descriptors ALOGP (lipophilicity), AClogS (water solubility) and BBB (blood-brain barrier penetration), served as the input variables in multiple linear regression (MLR) modeling of germination activity toward S. hermonthica. Two MLR models were obtained. The first MLR model contains ALOGP and AClogS descriptors, while the second one is based on these two descriptors plus BBB descriptor. Despite the braking Topliss-Costello rule in the second MLR model, it has much better statistical and cross-validation characteristics than the first one. The ALOGP and AClogS descriptors are often very suitable predictors of the biological activity of many compounds. They are very important descriptors of the biological behavior and availability of a compound in any biological system (i.e. the ability to pass through the cell membranes). BBB descriptor defines the ability of a molecule to pass through the blood-brain barrier. Besides the lipophilicity of a compound, this descriptor carries the information of the molecular bulkiness (its value strongly depends on molecular bulkiness). According to the obtained results of MLR modeling, these three descriptors are considered as very good predictors of germination activity of the analyzed compounds toward S. hermonthica seeds. This article is based upon work from COST Action (FA1206), supported by COST (European Cooperation in Science and Technology).

Keywords: chemometrics, germination activity, molecular modeling, QSAR analysis, strigolactones

Procedia PDF Downloads 287

Authors: Maria Pintea, Nigel Mason

Abstract:

Induced chemistry is one of the newest pathways in the nanotechnology field with applications in the focused electron beam induced processes for deposition of nm scale structures. Si(OPr)₄ and Ti(OEt)₄ are two of the precursors that have not been so extensively researched, though highly sought for semiconductor and medical applications fields, the two compounds make good candidates for FEBIP and are the subject of velocity slice map imaging analysis for deposition purposes, offering information on kinetic energies, fragmentation channels, and angular distributions. The velocity slice map imaging technique is a method used for the characterization of molecular dynamics of the molecule and the fragmentation channels as a result of induced chemistry. To support the gas-phase analysis, Meso-Bio-Nano simulations of irradiation dynamics studies are employed with final results on Fe(CO)₅ deposited on various substrates. The software is capable of running large scale simulations for complex biomolecular, nano- and mesoscopic systems with applications to thermos-mechanical DNA damage, complex materials, gases, nanoparticles for cancer research and deposition applications for nanotechnology, using a large library of classical potentials, many-body force fields, molecular force fields involved in the classical molecular dynamics.

Keywords: focused electron beam induced deposition, FEBID, induced chemistry, molecular dynamics, velocity map slice imaging

Procedia PDF Downloads 109

Authors: A. Chouaih, N. Benhalima, N. Boukabcha, R. Rahmani, F. Hamzaoui

Abstract:

Zwitterionic compounds have received the interest of chemists and physicists due to their applications as nonlinear optical materials. Recently, zwitterionic compounds exhibiting high nonlinear optical activity have been investigated. In this context, the molecular electron charge density distribution of the title compound is described accurately using the multipolar model of Hansen and Coppens. The net atomic charge and the molecular dipole moment have been determined in order to understand the nature of inter- and intramolecular charge transfer. The study reveals the nature of intermolecular interactions including charge transfer and hydrogen bonds in the title compound. In this crystal, the molecules form dimers via intermolecular hydrogen bonds. The dimers are further linked by C–H...O hydrogen bonds into chains along the c crystallographic axis. This study has also allowed us to determine various nonlinear optical properties such as molecular electrostatic potential, polarizability, and hyperpolarizability of the title compound.

Keywords: organic compounds, polarizability, hyperpolarizability, dipole moment

Procedia PDF Downloads 417

Authors: P. Agnivesh, P. V. Ponambala Moorthi

Abstract:

Evolution of information modelling leads to the visualisation of well-organized built environment. Building Information Modelling (BIM) is considered as evolution in the off-site construction which essentially enhances and controls the present scenario of on-site construction paradigms. Promptness, sustainability and security are considered as the important characteristics of the building information modelling. Projects that uses BIM are tied firmly by technology but distributed organizationally. This allows different team members in the project to associate and integrate the works and work flows. This will in turn improve the efficiency of work breakdown structure. Internationally BIM had been accepted as modern computer aided way of information sharing by construction industry for efficient way of manipulation in order to avoid the on-site misperceptions. Even though, in developing countries like India BIM is in the phase of start and requires lot of mandates and policies to be brought about by the government for its widespread implementations. This paper reviews the current scenario of BIM worldwide and in India and suggests for the improved implementation of building modelling for Indian policy condition.

Keywords: building information modelling, Indian polity, information modelling, information sharing, mandates and policies, sustainability.

Procedia PDF Downloads 375

Authors: A. Baqqal, O. Abduhamid, H. Abdul-Hameed, T. Messager, G. Ayoub

Abstract:

In this contribution, the effect of crystal content on the cyclic response of semi-crystalline polyethylene is studied over a large strain range. Experimental observations on a high-density polyethylene with 72% crystal content and an ultralow density polyethylene with 15% crystal content are reported. The cyclic stretching does appear a thermoplastic-like response for high crystallinity and an elastomeric-like response for low crystallinity, both characterized by a stress-softening, a hysteresis and a residual strain, whose amount depends on the crystallinity and the applied strain. Based on the experimental observations, a unified viscoelastic-viscoplastic constitutive model capturing the polyethylene cyclic response features is proposed. A two-phase representation of the polyethylene microstructure allows taking into consideration the effective contribution of the crystalline and amorphous phases to the intermolecular resistance to deformation which is coupled, to capture the strain hardening, to a resistance to molecular orientation. The polyethylene cyclic response features are captured by introducing evolution laws for the model parameters affected by the microstructure alteration due to the cyclic stretching.

Keywords: cyclic loading unloading, polyethylene, semi-crystalline polymer, viscoelastic-viscoplastic constitutive model

Procedia PDF Downloads 224

Authors: Sakshi Bhalla

Abstract:

On the one hand, given their seemingly simplistic, near universal usage and understanding, emoji are discarded as a potential step back in the evolution of communication. On the other, their effectiveness, pervasiveness, and adaptability across and within contexts are undeniable. In this study, the responses of 40 people (categorized by age) were recorded based on a uniform two-part questionnaire where they were required to a) identify the meaning of 15 emoji when placed in isolation, and b) interpret the meaning of the same 15 emoji when placed in a context-defining posting on Twitter. Their responses were studied on the basis of deviation from their responses that identified the emoji in isolation, as well as the originally intended meaning ascribed to the emoji. Based on an analysis of these results, it was discovered that each of the five age categories uses, understands and perceives emoji differently, which could be attributed to the degree of exposure they have undergone. For example, in the case of the youngest category (aged < 20), it was observed that they were the least accurate at correctly identifying emoji in isolation (~55%). Further, their proclivity to change their response with respect to the context was also the least (~31%). However, an analysis of each of their individual responses showed that these first-borns of social media seem to have reached a point where emojis no longer inspire their most literal meanings to them. The meaning and implication of these emoji have evolved to imply their context-derived meanings, even when placed in isolation. These trends carry forward meaningfully for the other four groups as well. In the case of the oldest category (aged > 35), however, the trends indicated inaccuracy and therefore, a higher incidence of a proclivity to change their responses. When studied in a continuum, the responses indicate that slowly and steadily, emoji are evolving from pictograms to ideograms. That is to suggest that they do not just indicate a one-to-one relation between a singular form and singular meaning. In fact, they communicate increasingly complicated ideas. This is much like the evolution of ancient hieroglyphics on papyrus reed or cuneiform on Sumerian clay tablets, which evolved from simple pictograms to progressively more complex ideograms. This evolution within communication is parallel to and contingent on the simultaneous evolution of communication. What’s astounding is the capacity of humans to leverage different platforms to facilitate such changes. Twiterese, as it is now called, is one of the instances where language is adapting to the demands of the digital world. That it does not have a spoken component, an ostensible grammar, and lacks standardization of use and meaning, as some might suggest, may seem like impediments in qualifying it as the 'language' of the digital world. However, that kind of a declarative remains a function of time, and time alone.

Keywords: communication, emoji, language, Twitter

Procedia PDF Downloads 95

Authors: Sihana Ahmeti Lika, Merita Dauti, Ledjan Malaj

Abstract:

The objective of this study is to analyze the prophylactic usage of low molecular weight heparine (LMWH) along pregnancy and the correlation between their usage and month/week of pregnancy, in the Department of Gynecology and Obstetrics, at Clinical Hospital in Tetovo. A retrospective study was undertaken during 01 January–31 December 2012. Over of one year, the total number of patients was 4636. Among the 1447 (32.21%) pregnant women, 298 (20.59%) of them were prescribed LMWH. The majority of patients given LMWH, 119 (39.93%) were diagnosed hypercoagulable. The age group with the highest attendance was 25-35, 141 patients (47.32%). For 195 (65.44%) patients, this was their first pregnancy. Earliest stage of using LMWH was the second month of pregnancy 4 (1.34%) cases. The most common patients, were 70 women along the seventh month (23.49%), followed by 68 in the ninth month of pregnancy (22.81%). Women in the 28th gestational week, were found to be the most affected, a total of 55 (78.57%) were in that week. Clexane 2000 and Fraxiparine 0.3 were the most common for which low molecular weight heparine was prescribed. The number of patients which received Clexane 2000 was 84 (28.19%), followed by those with Fraxiparine 0.3 81 (27.18%). The administration of LMWH is associated with long hospitalization (median 14,6 days).

Keywords: hypercoagulable state, low moleculare weight heparine, month of pregnancy, pregnant women

Procedia PDF Downloads 349

Authors: Mohamed Khiatine, Ramdane Bahar

Abstract:

The research performed during the last years has revealed that the seismic response of the soilis significantly non linear and hysteresis to the deformationsitundergoes during earthquakes and notably during violent shaking. This nonlinear behavior of soils can be characterized by curves showing the evolution of shearmodulus and damping versus distortion. Also, in this context, geotechnical seismic engineering problems often require the characterization of dynamic soil properties over a wide range of deformation. This determination of dynamic soil properties is key to predict the seismic response of soils for important civil engineering structures. This communication discusses a numerical analysis method for evaluating the nonlinear dynamic properties of soils in Algeriausing the FLAC2D software and the database resulting from geophysical and geotechnical studies when laboratory dynamic tests are not available. The nonlinear model proposed by Ramberg-Osgood and limited by the Mohr-coulomb criterion is used.

Keywords: degradation, shear modulus, damping, ramberg-osgood, numerical analysis.

Procedia PDF Downloads 107

Authors: Archana Gupta, Rajesh Kumar

Abstract:

The chemistry of chalcones has generated intensive scientific studies throughout the world. Especially, interest has been focused on the synthesis and biodynamic activities of chalcones. The blue light transmittance, excellent crystallizability and the two planar rings connected through a conjugated double bond show that chalcone derivatives are superior nonlinear organic compounds. 3-(2-Chloro-6-fluoro¬phen¬yl)-1-(2-thien¬yl) prop-2-en-1-one, 3-(2, 4- Dichlorophenyl) – 1 - (4-methylphenyl) – prop -2-en-1-one, (2E)-3-[4-(methylsulfanyl) phenyl]-1-(4-nitrophenyl) prop-2-en-1-one are some chalcone derivatives exhibiting non linear optical (NLO) properties. NLO materials have been extensively investigated in recent years as they are the key elements for photonic technologies of optical communication, optical interconnect oscillator, amplifier, frequency converter etc. Due to their high molecular hyperpolarizabilities, organic materials display a number of significant NLO properties. Experimental measurements and theoretical calculations on molecular hyperpolarizability β have become one of the key factors in the design of second order NLO materials. Theoretical determination of hyperpolarizability is quite useful both in understanding the relationship between the molecular structure and NLO properties. It also provides a guideline to experimentalists for the design and synthesis of organic NLO materials. Quantum-chemical calculations have made an important contribution to the understanding of the electronic polarization underlying the molecular NLO processes and the establishment of structure–property relationships. In the present investigation, the detailed vibrational analysis of some chalcone derivatives is taken up to understand the correlation of the charge transfer interaction and the NLO activity of the molecules based on density functional theory calculations. The vibrational modes contributing toward the NLO activity have been identified and analyzed. Rather large hyperpolarizability derived by theoretical calculations suggests the possible future use of these compounds for non-linear optical applications. The study suggests the importance of π - conjugated systems for non-linear optical properties and the possibility of charge transfer interactions. We hope that the results of the present study of chalcone derivatives are of assistance in development of new efficient materials for technological applications.

Keywords: hyperpolarizability, molecular structure, NLO material, quantum chemical calculations

Procedia PDF Downloads 234

Authors: Cinthia Campoverde, Mateo Benavidez, Victor Arias, Milton Torres

Abstract:

This article focuses on the 3D electromagnetic mapping of the intensity of the signal received by a mobile antenna within the open areas of the Department of Livestock of the Escuela Superior Politecnica de Chimborazo (ESPOCH), located in the city of Riobamba, Ecuador. The transmitting antenna belongs to the mobile telephone company ”TUENTI”, and is analyzed in the 2 GHz bands, operating at a frequency of 1940 MHz, using Long Term Evolution (LTE). Power signal strength data in the area were measured empirically using the ”Network Cell Info” application. A total of 170 samples were collected, distributed in 19 concentric circles around the base station. 3 campaigns were carried out at the same time, with similar traffic, and average values were obtained at each point, which varies between -65.33 dBm to -101.67 dBm. Also, the two virtualization software used are Sketchup and Unreal. Finally, the virtualized environment was visualized through virtual reality using Oculus 3D glasses, where the power levels are displayed according to a range of powers.

Keywords: reception power, LTE technology, virtualization, virtual reality, power levels

Procedia PDF Downloads 90

Authors: Fouzi Aboura

Abstract:

The fractional order proportional-integral-derivative (FOPID) controller or fractional order (PIλDµ) is a proportional-integral-derivative (PID) controller where integral order (λ) and derivative order (µ) are fractional, one of the important application of classical PID is the Automatic Voltage Regulator (AVR).The FOPID controller needs five parameters optimization while the design of conventional PID controller needs only three parameters to be optimized. In our paper we have proposed a comparison between algorithms Differential Evolution (DE) and Hybrid Genetic Algorithm Particle Swarm Optimization (HGAPSO) ,we have studied theirs characteristics and performance analysis to find an optimum parameters of the FOPID controller, a new objective function is also proposed to take into account the relation between the performance criteria’s.

Keywords: FOPID controller, fractional order, AVR system, objective function, optimization, GA, PSO, HGAPSO

Procedia PDF Downloads 90

Authors: Diego Liberati

Abstract:

Standard molecular modeling is traditionally done through Schroedinger equations via the help of powerful tools helping to manage them atom by atom, often needing High Performance Computing. Here, a full portfolio of new tools, conjugating statistical inference in the so called eXplainable Artificial Intelligence framework (in the form of Machine Learning of understandable rules) to the more traditional modeling and simulation control theory of mixed dynamic logic hybrid processes, is offered as quite a general purpose even if making an example to a popular chemical physics set of problems.

Keywords: understandable rules ML, k-means, PCA, PieceWise Affine Auto Regression with eXogenous input

Procedia PDF Downloads 29

Authors: Michael Aupetit, Mahmoud Al-ismail, Khaled Mohamed

Abstract:

Cancer is a major public health problem all over the world. Breast cancer has the highest incidence rate over all cancers for women in Qatar making its study a top priority of the country. Human cancer is a dynamic disease that develops over an extended period through the accumulation of a series of genetic alterations. A Darwinian process drives the tumor cells toward higher malignancy growing the branches of a progression tree in the space of genes expression. Although it is not possible to track these genetic alterations dynamically for one patient, it is possible to reconstruct the progression tree from the aggregation of thousands of tumor cells’ genetic profiles from thousands of different patients at different stages of the disease. Analyzing the progression tree is a way to detect pivotal molecular events that drive the malignant evolution and to provide a guide for the development of cancer diagnostics, prognostics and targeted therapeutics. In this work we present the development of a Visual Analytic web platform CanVis enabling users to upload gene-expression data and analyze their progression tree. The server computes the progression tree based on state-of-the-art techniques and allows an interactive visual exploration of this tree and the gene-expression data along its branching structure helping to discover potential driver genes.

Keywords: breast cancer, progression tree, visual analytics, web platform

Procedia PDF Downloads 416

Authors: Zeev Wiesman, Paula Berman, Nitzan Meiri, Charles Linder

Abstract:

Supramolecular chemistry refers to the domain of chemistry beyond that of molecules and focuses on the chemical systems made up of a discrete number of assembled molecular sub units or components. Biodiesel components self arrangements is closely related/affect their physical properties in combustion systems and emission. Due to technological difficulties, knowledge regarding the molecular packing of FAMEs (biodiesel) in the liquid phase is limited. Spectral tools such as X-ray and NMR are known to provide evidences related to molecular structure organization. Recently, it was reported by our research group that using 1H Time Domain NMR methodology based on relaxation time and self diffusion coefficients, FAMEs clusters with different motilities can be accurately studied in the liquid phase. Head to head dimarization with quasi-smectic clusters organization, based on molecular motion analysis, was clearly demonstrated. These findings about the assembly/packing of the FAME components are directly associated with fluidity/viscosity of the biodiesel. Furthermore, these findings may provide information of micro/nano-particles that are formed in the delivery and injection system of various combustion systems (affected by thermodynamic conditions). Various relevant parameters to combustion such as: distillation/Liquid Gas phase transition, cetane number/ignition delay, shoot, oxidation/NOX emission maybe predicted. These data may open the window for further optimization of FAME/diesel mixture in terms of combustion and emission.

Keywords: supermolecular chemistry, FAMEs, liquid phase, fluidity, LF-NMR

Procedia PDF Downloads 341

Authors: Amina Bayazid, Habiba Fetati, Houari Toumi

Abstract:

Introduction: The clinical value of vitamin K antagonists (VKA) has been widely demonstrated in numerous indications. Unfortunately, VKA are not devoid of drawbacks and risk of serious bleeding. The iatrogenic induced by these drugs is a major public health problem. Patients & Methods: We conducted a retrospective study period extending from February 2012 to August 2013 in the pharmacovigilance service of EHUO (clinical pharmacology unit). The prescription of painkillers was analyzed in patients on VKA followed at our level. The influence of these analgesics on the evolution of the INR is an important component in our work. Results: We counted a total of 195 patients, of whom 32 (or 16.41% of the total population) had received analgesic treatment. The frequencies of different categories of analgesics administered were: • Analgesics opioids: 0% • Analgesics weak opioids: Tramadol: 21.87% • The non-opioid analgesics: -AINS: 71.87% (indomethacin: 68.75% ibuprofen: 3.12%) - Paracetamol: 6.25% -Salicyles (Acetylsalicylic acid): 0%. Conclusion: The management of pain in patients under vitamin K antagonists has special features, given their many drug interactions with analgesics and their influence on the evolution of the INR which can have dramatic consequences. As such, special attention must be paid to the use of analgesics in this type of patient.

Keywords: vitamin K antagonists, pain killers, interactions, INR

Procedia PDF Downloads 300

Authors: S. Ghalem, M. Mesmoudi, I. Daoudand, H. Allali

Abstract:

The nitrogen-containing bisphosphonates (N-BPs) are well established as the treatments of choice for disorders of excessive bone resorption, myeloma and bone metastases, and osteoporosis. They inhibit farnesyl pyrophosphate synthase (FFPS), a key enzyme in the mevalonate pathway, resulting in inhibition of the prenylation of small GTP-binding proteins in osteoclasts and disruption of their cytoskeleton, adhesion/spreading, and invasion of cancer cells. A very few examples for synthesis of α-amino bisphosphonates based on several amino acids are known from the literature. In the present work, esters of aminoacid react with ketophsophonate (or their analog acid or acyl) to afford the desired products, α-iminophosphonates. The reaction of imine with dimethyl phosphate in the presence of catalytic amount of I2 give ester of α-aminobisphosphonate as sole product in good yield. Finally, we used computational docking methods to predict how several α-aminobisphosphonates bind to FPPS and how R and X influence. Pamidronate, β-aminobisphosphonate already marketed, was used as reference. These results are of interest since they represent a new and simple way to sythesize α-aminobisphosphonates with a free COOH group increased by R2 functionalisable and opening up the possibility of using the molecular docking to facilitate the design of other, novel FFPS inhibitors.

Keywords: drug research, cancer, α-amino bisphosphonates, molecular docking

Procedia PDF Downloads 271

Authors: A. L. Balieiro, D. S. Silveira, R. A. Santos, L. S. Freitas, O. L. S. De Alsina, A. S. Lima, C. M. F. Soares

Abstract:

The state of Sergipe has been emerging in milk production, mainly in the dairy basin located in the northeast of the state of the Brazil. However, this area concentrates the production of dairy, developing diverse products with higher aggregated value and scent and regional flavours. With this goal the present wok allows the development of dairy drinks with reduced lactose index, using kefir grains flavored with mangaba pulp. Initially, the removal of milk lactose was evaluated in adsorption columns completed with silica particles obtained by molecular impression technique, using sol ? gel method with the presence and absence of lactose biomolecule, molecular imprinted polymer (PIM) or pure matrix (MP), respectively. Then kefir grains were used for the development of dairy drinks flavored with regional fruits (mangaba). The products were analyzed sensorially, evaluated the probiotic potential and the removal of the lactose. Among the products obtained, the one that present best result in the sensorially was to the drink with removal PIM flavored of mangaba, for which around 60% of the testers indicated that would buy the new product.

Keywords: molecular imprinted polymer, milk, lactose, kefir

Procedia PDF Downloads 286

Authors: S. Cherif, A. Medjahed, M. Bouafia, A. Manallah

Abstract:

A light wave is characterized by 4 characteristics: its amplitude, its frequency, its phase and the direction of polarization of its luminous vector (the electric field). It is in this last characteristic that we will be interested. The polarization of the light was introduced in order to describe the vectorial behavior of the light; it describes the way in which the electric field evolves in a point of space. Our work consists in studying diffusing mediums. Different types of biological fluids were selected to study the evolution of each with increasing scattering power of the medium, and in the same time to make a comparison between them. When crossing these mediums, the light undergoes modifications and/or deterioration of its initial state of polarization. This phenomenon is related to the properties of the medium, the idea is to compare the characteristics of the entering and outgoing light from the studied medium by a white light. The advantage of this model is that it is experimentally accessible workable intensity measurements with CCD sensors and allows operation in 2D. The latter information is used to discriminate some physical properties of the studied areas. We chose four types of milk to study the evolution of each with increasing scattering power of the medium.

Keywords: light polarization, Mueller matrix, Mueller images, diffusing medium, milk

Procedia PDF Downloads 330

Authors: Rakesh C. Mathad, G. Y. Lokesh, Basavegowda

Abstract:

In agriculture using quality seeds of improved varieties is very important to ensure higher productivity thereby food security and sustainability. To ensure good productivity, seeds should have characters as described by the breeder. To know whether the characters as described by the breeder are expressing in a variety such as genuineness or genetic purity, field grow out test (GOT) is done. In pigeon pea which is long durational crop, conducting a GOT may take very long time and expensive also. Since in pigeon pea flower character is a most distinguishing character from the contaminants, conducting a field grow out test require 120-130 days or till flower emergence, which may increase cost of storage and seed production. This will also delay the distribution of seed inventory to the pigeon pea growing areas. In this view during 2014-15 with financial support of Govt. of Karnataka, India, a project to develop a molecular genetic test for newly developed variety of pigeon pea cv.TS3R was commissioned at Seed Unit, UAS, Raichur. A molecular test was developed with the help SSR markers to identify pure variety from possible off types in newly released pigeon pea variety TS3R. In the investigation, 44 primer pairs were screened to identify the specific marker associated with this variety. Pigeon pea cv. TS3R could be clearly identified by using the primer CCM 293 based on the banding pattern resolved on gel electrophoresis and PCR reactions. However some of the markers like AHSSR 46, CCM 82 and CCM 57 can be used to test other popular varieties in the region like Asha, GRG-811 and Maruti respectively. Further to develop this in to a lab test, the seed sample size was standardized to 200 seeds and a grow out matrix was developed. This matrix was used to sample 12 days old leaves to extract DNA. The lab test results were validated with actual field GOT test results and found variations within the acceptable limit of 1%. This molecular method can now be employed to test the genetic purity in pigeon pea cv TS3R which reduces the time and can be a cheaper alternative method for field GOT.

Keywords: genuineness, grow-out matrix, molecular genetic purity, SSR markers

Procedia PDF Downloads 284

Authors: Ram V. Mohan, John Rivas-Murillo, Ahmed Mohamed, Wayne D. Hodo

Abstract:

Cementitious materials, an excellent example of highly complex, heterogeneous material systems, are cement-based systems that include cement paste, mortar, and concrete that are heavily used in civil infrastructure; though commonly used are one of the most complex in terms of the material morphology and structure than most materials, for example, crystalline metals. Processes and features occurring at the nanometer sized morphological structures affect the performance, deformation/failure behavior at larger length scales. In addition, cementitious materials undergo chemical and morphological changes gaining strength during the transient hydration process. Hydration in cement is a very complex process creating complex microstructures and the associated molecular structures that vary with hydration. A fundamental understanding can be gained through multi-scale level modeling for the behavior and properties of cementitious materials starting from the material chemistry level atomistic scale to further explore their role and the manifested effects at larger length and engineering scales. This predictive modeling enables the understanding, and studying the influence of material chemistry level changes and nanomaterial additives on the expected resultant material characteristics and deformation behavior. Atomistic-molecular dynamic level modeling is required to couple material science to engineering mechanics. Starting at the molecular level a comprehensive description of the material’s chemistry is required to understand the fundamental properties that govern behavior occurring across each relevant length scale. Material chemistry level models and molecular dynamics modeling and simulations are employed in our work to describe the molecular-level chemistry features of calcium-silicate-hydrate (CSH), one of the key hydrated constituents of cement paste, their associated deformation and failure. The molecular level atomic structure for CSH can be represented by Jennite mineral structure. Jennite has been widely accepted by researchers and is typically used to represent the molecular structure of the CSH gel formed during the hydration of cement clinkers. This paper will focus on our recent work on the shear and compressive deformation and failure behavior of CSH represented by Jennite mineral structure that has been widely accepted by researchers and is typically used to represent the molecular structure of CSH formed during the hydration of cement clinkers. The deformation and failure behavior under shear and compression loading deformation in traditional hydrated CSH; effect of material chemistry changes on the predicted stress-strain behavior, transition from linear to non-linear behavior and identify the on-set of failure based on material chemistry structures of CSH Jennite and changes in its chemistry structure will be discussed.

Keywords: cementitious materials, deformation, failure, material chemistry modeling

Procedia PDF Downloads 286

Authors: Rouhollah Radjabi, Mojtaba Zarei, Elham Sanatgar, Hossein Shouhani

Abstract:

RAPD molecular markers in order to discrimination of the Iranian native Bombyx mori silkworm breeds were used. DNA extraction using phenol - chloroform was and the qualitative and quantitative measurements of extracted DNA and its dilution, the obtained bands on agarose gel 1.5 percent were marked and analyzed. Results showed that the bands are observed between 250-2500 bp and most bands have been observed as Gilani-orange, the lowest bands observed are Khorasani-lemon. Primer 3 with 100% polymorphism with the highest polymorphism and primer 2 with 61.5 polymorphism had the lowest percentage of polymorphism. Cluster analysis of races and placed them in three main groups, races Gilani - orange, Baghdad and Khorasani -pink if the first group, camel's thorn, Herati - yellow race was alone in the second group and Khorasani – lemon was alone in the third group. The greatest similarity between the races, between Khorasani- pink and Baghdad (0.64). RAPD markers have been determined different silkworm races based on various morphological or economic characteristics except geographic origin.

Keywords: silkworm, molecular marker, RAPD, Iran

Procedia PDF Downloads 431

Authors: Malik Imtiaz Ahmad

Abstract:

The prime sources of Islamic Law or Shariah are Quran and Sunnah and is applied to the personal and public affairs of Muslims. Islamic law is deemed to be divine and furnishes a complete code of conduct based upon universal values to build honesty, trust, righteousness, piety, charity, and social justice. The primary focus of this paper was to examine the development of Islamic jurisprudence (Fiqh) over time and its relevance to the field of Islamic finance. This encompassed a comprehensive analysis of the historical context, key legal principles, and their application in contemporary financial systems adhering to Islamic principles. This study aimed to elucidate the deep-rooted connection between Islamic law and finance, offering valuable insights for practitioners and policymakers in the Islamic finance sector. Understanding the historical context and legal underpinnings is crucial for ensuring the compliance and ethicality of modern financial systems adhering to Islamic principles. Fintech solutions are developing fields to accelerate the digitalization of Islamic finance products and services for the harmonization of global investors' mandate. Through this study, we focus on institutional governance that will improve Sharia compliance, efficiency, transparency in decision-making, and Islamic finance's contribution to humanity through the SDGs program. The research paper employed an extensive literature review, historical analysis, examination of legal principles, and case studies to trace the evolution of Islamic law and its contemporary application in Islamic finance, providing a concise yet comprehensive understanding of this intricate relationship. Through these research methodologies, the aim was to provide a comprehensive and insightful exploration of the historical evolution of Islamic law and its relevance to contemporary Islamic finance, thereby contributing to a deeper understanding of this unique and growing sector of the global financial industry.

Keywords: sharia, sequencing Islamic jurisprudence, Islamic congruent marketing, social development goals of Islamic finance

Procedia PDF Downloads 71

Authors: Sebastian Gerber, Julian Fesel, Christian Zimmer, Pauline Yzombard, Daniel Comparat, Michael Doser

Abstract:

Molecular anions play a central role in a wide range of fields: from atmospheric and interstellar science, anionic superhalogens to the chemistry of highly correlated systems. However, up to now the synthesis of negative ions in a controlled manner at ultracold temperatures, relevant for the processes in which they are involved, is currently limited to a few Kelvin by supersonic beam expansion followed by resistive, buffer gas or electron cooling in cryogenic environments. We present a realistic scheme for laser cooling of C2- molecules to sub-Kelvin temperatures, which has so far only been achieved for a few neutral diatomic molecules. The generation of a pulsed source of C2- and subsequent laser cooling techniques of C2- molecules confined in a Penning trap are reviewed. Further, laser cooling of one anionic species would allow to sympathetically cool other molecular anions, electrons and antiprotons that are confined in the same trapping potential. In this presentation the status of the experiment and the feasibility of C2- sympathetic Doppler laser cooling, photo-detachment cooling and AC-Stark Sisyphus cooling will be reviewed.

Keywords: antiprotons, anions, cooling of ions and molecules, Doppler cooling, photo-detachment, penning trap, Sisyphus cooling, sympathetic cooling

Procedia PDF Downloads 381

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

Abstract:

Quantitative structure-retention relationship (QSRR) analysis was used to predict the chromatographic behavior of s-triazine derivatives by using theoretical descriptors computed from the chemical structure. Fundamental basis of the reported investigation is to relate molecular topological descriptors with chromatographic behavior of s-triazine derivatives obtained by reversed-phase (RP) thin layer chromatography (TLC) on silica gel impregnated with paraffin oil and applied ethanol-water (φ = 0.5-0.8; v/v). Retention parameter (RM0) of 14 investigated s-triazine derivatives was used as dependent variable while simple connectivity index different orders were used as independent variables. The best QSRR model for predicting RM0 value was obtained with simple third order connectivity index (3χ) in the second-degree polynomial equation. Numerical values of the correlation coefficient (r=0.915), Fisher's value (F=28.34) and root mean square error (RMSE = 0.36) indicate that model is statistically significant. In order to test the predictive power of the QSRR model leave-one-out cross-validation technique has been applied. The parameters of the internal cross-validation analysis (r2CV=0.79, r2adj=0.81, PRESS=1.89) reflect the high predictive ability of the generated model and it confirms that can be used to predict RM0 value. Multivariate classification technique, hierarchical cluster analysis (HCA), has been applied in order to group molecules according to their molecular connectivity indices. HCA is a descriptive statistical method and it is the most frequently used for important area of data processing such is classification. The HCA performed on simple molecular connectivity indices obtained from the 2D structure of investigated s-triazine compounds resulted in two main clusters in which compounds molecules were grouped according to the number of atoms in the molecule. This is in agreement with the fact that these descriptors were calculated on the basis of the number of atoms in the molecule of the investigated s-triazine derivatives.

Keywords: s-triazines, QSRR, chemometrics, chromatography, molecular descriptors

Procedia PDF Downloads 393

Authors: Hassan Nour, Nouh Mounadi, Oussama Abchir, Belaidi Salah, Samir Chtita

Abstract:

Cholinesterase enzymes are biological catalysts essential for the transformation of acetylcholine, which is a neurotransmitter implicated in memory and learning, into acetic acid and choline, altering the neurotransmission process in Alzheimer’s disease patients. Therefore, inhibition of cholinesterase enzymes is a relevant strategy for the symptomatic treatment of Alzheimer’s disease. The current investigation aims to explore potential Cholinesterase (ChE) inhibitors through a comprehensive computational approach. Forty-nine phytoconstituents extracted from Cannabis sativa L were in-silico screened using molecular docking, pharmacokinetic and toxicological analysis to evaluate their possible inhibitory effect towards the cholinesterase enzymes. Two phytoconstituents belonging to cannabinoid derivatives were revealed to be promising candidates for Alzheimer therapy by acting as cholinesterase inhibitors. They have exhibited high binding affinities towards the cholinesterase enzymes and showed their ability to interact with key residues involved in cholinesterase enzymatic activity. In addition, they presented good ADMET profiles allowing them to be promising oral drug candidates. Furthermore, molecular dynamics (MD) simulations were executed to explore their interactions stability under mimetic biological conditions and thus support our findings. To corroborate the docking results, the binding free energy corresponding to the more stable ligand-ChE complexes was re-estimated by applying the MM-PBSA method. MD and MM-PBSA studies affirmed that the ligand-ChE recognition is spontaneous reaction leading to stable complexes. The conducted investigations have led to great findings that would strongly guide the pharmaceutical industries towards the rational development of potent anti-Alzheimer agents.

Keywords: alzheimer’s disease, molecular docking, cannabis sativa l, cholinesterase inhibitors

Procedia PDF Downloads 73

Authors: Tivani Phosa Mashamba-Thompson, Mahmoud E. S. Soliman

Abstract:

To date, the cause of neurodegeneration is not well understood and diseases that stem from neurodegeneration currently have no known cures. Cathepsin B (CB) enzyme is known to be involved in the production of peptide neurotransmitters and toxic peptides in neurodegenerative diseases (NDs). CA-074Me is a membrane-permeable irreversible selective cathepsin B (CB) inhibitor as confirmed by in vivo studies. Due to the lack of the crystal structure, the binding mode of CA-074Me with the human CB at molecular level has not been previously reported. The main aim of this study is to gain an insight into the binding mode of CB CA-074Me to human CB using various computational tools. Herein, molecular dynamics simulations, binding free energy calculations and per-residue energy decomposition analysis were employed to accomplish the aim of the study. Another objective was to identify novel CB inhibitors based on the structure of CA-074Me using fragment based drug design using scaffold hoping drug design approach. Results showed that two of the designed ligands (hit 1 and hit 2) were found to have better binding affinities than the prototype inhibitor, CA-074Me, by ~2-3 kcal/mol. Per-residue energy decomposition showed that amino acid residues Cys29, Gly196, His197 and Val174 contributed the most towards the binding. The Van der Waals binding forces were found to be the major component of the binding interactions. The findings of this study should assist medicinal chemist towards the design of potential irreversible CB inhibitors.

Keywords: cathepsin B, scaffold hopping, docking, molecular dynamics, binding-free energy, neurodegerative diseases

Procedia PDF Downloads 377