Search results for: natural molecular crowding

Authors: Feny Mentang, Roike Iwan Montolalu, Henny Adeleida Dien, Kristhina P. Rahael, Tomy Moga, Ayub Meko, Siegfried Berhimpon

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Smoked fish is one of the famous fish products in North Sulawesi, Indonesia. Research in producing smoked fish using smoke liquid, and the use of that product as main taste for a new “natural condiment” have been done, including a series of researches to find materials for sachet. Research aims are to determine the effectiveness of smoked edible sachets, in preventing oxidation of natural condiment, stored in ambient temperature. Two kinds of natural condiment flavors were used, i.e. smoked Skipjack flavor, and Sea Food flavor. Three variables of edible sachets were used for the natural condiments, i.e. non-sachet, edible sachet without smoke liquid, and edible sachet with smoke liquid. The natural condiments were then stored in ambient temperature, for 0, 10, 20, and 30 days. To determine the effectiveness of edible sachets in preventing oxidation, analysis of TBA, water content, and pH were conducted. The results shown that natural condiment with smoked seafood taste had TBA values higher than that of smoked Skipjack. Edible sachet gave a highly significant effect (P > 0.01) on TBA. Natural condiment in smoked edible sachet has a lower TBA than natural condiment non-sachet, and with sachet without smoke liquid. The longer storing time, the higher TBA, especially for non-sachet and with sachet without smoke liquid. There were no significant effect (P > 0.05) of edible sachet on water content and pH.

Keywords: edible sachet, smoke liquid, natural condiment, oxidation

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Authors: R. O. Ocaya, J. J. Terblans

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The laws of Newtonian mechanics allow ab-initio molecular dynamics to model and simulate particle trajectories in material science by defining a differentiable potential function. This paper discusses some considerations for the coding of ab-initio programs for simulation on a standalone computer and illustrates the approach by C language codes in the context of embedded metallic atoms in the face-centred cubic structure. The algorithms use velocity-time integration to determine particle parameter evolution for up to several thousands of particles in a thermodynamical ensemble. Such functions are reusable and can be placed in a redistributable header library file. While there are both commercial and free packages available, their heuristic nature prevents dissection. In addition, developing own codes has the obvious advantage of teaching techniques applicable to new problems.

Keywords: C language, molecular dynamics, simulation, embedded atom method

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Authors: Jonathan R. Olsen, Natalie Nicholls, Jenna Panter, Hannah Burnett, Michael Tornow, Richard Mitchell

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The 20-minute neighborhood is a policy priority for governments worldwide and a key feature of this policy is providing access to natural space within 800 meters of home. The study aims were to (1) examine the association between distance to nearest natural space and frequent use over time and (2) examine whether frequent use and changes in use were patterned by income and housing tenure over time. Bi-annual Scottish Household Survey data were obtained for 2013 to 2019 (n:42128 aged 16+). Adults were asked the walking distance to their nearest natural space, the frequency of visits to this space and their housing tenure, as well as age, sex and income. We examined the association between distance from home of nearest natural space, housing tenure, and the likelihood of frequent natural space use (visited once a week or more). Two-way interaction terms were further applied to explore variation in the association between tenure and frequent natural space use over time. We found that 87% of respondents lived within 10 minute walk of a natural space, meeting the policy specification for a 20-minute neighbourhood. Greater proximity to natural space was associated with increased use; individuals living a 6 to 10 minute walk and over 10 minute walk were respectively 53% and 78% less likely to report frequent natural space use than those living within a 5 minute walk. Housing tenure was an important predictor of frequent natural space use; private renters and homeowners were more likely to report frequent natural space use than social renters. Our findings provide evidence that proximity to natural space is a strong predictor of frequent use. Our study provides important evidence that time-based access measures alone do not consider deep-rooted socioeconomic variation in use of Natural space. Policy makers should ensure a nuanced lens is applied to operationalising and monitoring the 20-minute neighbourhood to safeguard against exacerbating existing inequalities.

Keywords: natural space, housing, inequalities, 20-minute neighbourhood, urban design

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Authors: A. Rajabpour, A. Hadizadeh Kheirkhah

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Heat transfer is of great importance to biological systems in order to function properly. In the present study, specific heat capacity as one of the most important heat transfer properties is calculated for a soluble in water Lysozyme protein. Using equilibrium molecular dynamics (MD) simulation, specific heat capacities of pure water, dry lysozyme, and lysozyme-water solution are calculated at 300K for different weight fractions. It is found that MD results are in good agreement with ideal binary mixing rule at small weight fractions. Results of all simulations have been validated with experimental data.

Keywords: specific heat capacity, molecular dynamics simulation, lysozyme protein, equilibrium

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Authors: K. Krizova, R. Hela

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The paper a summary of the results of concretes with partial substitution of natural aggregates with recycled concrete is solved. Design formulas of the concretes were characterised with 20, 40 and 60% substitution of natural 8-16 mm fraction aggregates with a selected recycled concrete of analogous coarse fractions. With the product samples an evaluation of coarse fraction aggregates influence on fresh concrete consistency and concrete strength in time was carried out. The results of concretes with aggregates substitution will be compared to reference formula containing only the fractions of natural aggregates.

Keywords: recycled concrete, natural aggregates, fresh concrete, properties of concrete

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Authors: Ahmad Saadiq, Neeraj Sahu

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The partial or full replacement of natural coarse aggregate by recycled concrete aggregate (RCA) is of great benefit to the environment, as the demand of natural coarse aggregate reduces. In the modern construction and practice, the use of RCA is limited to backfilling and road construction. The establishment of RCA for its wide application can only be done after having an understanding of the use of RCA in conventional concrete. To have an insight to this, various tests to determine the compressive strength, elastic strength, workability, durability and drying shrinkage tests can be done and the test results may be different from that obtained from natural coarse aggregates, by using natural coarse aggregate in concrete. This paper gives a comprehensive review of the said tests done on RCA concrete. The results obtained from the tests indicate that RCA concrete gives comparable compressive strength, stiffness, and workability relative to the corresponding results obtained from the natural coarse aggregates. However, the durability and drying shrinkage had more variance but well within recommended limits.

Keywords: aggregate, compressive strength, durability, modulus of elasticity, recycled concrete, shrinkage, workability

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Authors: Nouf Alharbi

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The electrospray deposition technique became an important method that enables fragile, nonvolatile molecules to be deposited in situ in high vacuum environments. Furthermore, it is considered one of the ways to close the gap between basic surface science and molecular engineering, which represents a gradual change in the range of scientist research. Also, this paper talked about one of the most important techniques that have been developed and aimed for helping to further develop and characterize the electrospray by providing data collected using an image charge detection instrument. Image charge detection mass spectrometry (CDMS) is used to measure speed and charge distributions of the molecular ions. As well as, some data has been included using SIMION simulation to simulate the energies and masses of the molecular ions through the system in order to refine the mass-selection process.

Keywords: charge, deposition, electrospray, image, ions, molecules, SIMION

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Authors: Gerardo Arias, Richard Wall, Jamie Stevens

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Lucilia bufonivora Moniez, is an obligate parasite of toads and frogs widely distributed in Europe. Its sister taxon Lucilia silvarum Meigen behaves mainly as a carrion breeder in Europe, however it has been reported as a facultative parasite of amphibians. These two closely related species are morphologically almost identical, which has led to misidentification, and in fact, it has been suggested that the amphibian myiasis cases by L. silvarum reported in Europe should be attributed to L. bufonivora. Both species remain poorly studied and their taxonomic relationships are still unclear. The identification of the larval specimens involved in amphibian myiasis with molecular tools and phylogenetic analysis of these two closely related species may resolve this problem. In this work seventeen unidentified larval specimens extracted from toad myiasis cases of the UK, the Netherlands and Switzerland were obtained, their COX1 (mtDNA) and EF1-α (Nuclear DNA) gene regions were amplified and then sequenced. The 17 larval samples were identified with both molecular markers as L. bufonivora. Phylogenetic analysis was carried out with 10 other blowfly species, including L. silvarum samples from the UK and USA. Bayesian Inference trees of COX1 and a combined-gene dataset suggested that L. silvarum and L. bufonivora are separate sister species. However, the nuclear gene EF1-α does not appear to resolve their relationships, suggesting that the rates of evolution of the mtDNA are much faster than those of the nuclear DNA. This work provides the molecular evidence for successful identification of L. bufonivora and a molecular analysis of the populations of this obligate parasite from different locations across Europe. The relationships with L. silvarum are discussed.

Keywords: calliphoridae, molecular evolution, myiasis, obligate parasitism

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Authors: Jiahui Song

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The use of high-intensity, nanosecond electric pulses has been a recent development in biomedical. High-intensity (∼100 kV/cm), nanosecond duration-pulsed electric fields have been shown to induce cellular electroporation. This will lead to an increase in transmembrane conductivity and diffusive permeability. These effects will also alter the electrical potential across the membrane. The applications include electrically triggered intracellular calcium release, shrinkage of tumors, and temporary blockage of the action potential in nerves. In this research, the dynamics of pore formation with the presence of an externally applied electric field is studied on the basis of molecular dynamics (MD) simulations using the GROMACS package. MD simulations show pore formation occurs for a pulse with the amplitude of 0.5V/nm at 1ns at temperature 316°K. Also increasing temperatures facilitate pore formation. When the temperature is increased to 323°K, pore forms at 0.75ns with the pulse amplitude of 0.5V/nm. For statistical significance, a total of eight MD simulations are carried out with different starting molecular velocities for each simulation. Also, actual experimental observations are compared against MD simulation results.

Keywords: molecular dynamics, high-intensity, nanosecond, electroporation

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Authors: Emma K. Sales, Nilda G. Butardo

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The project was undertaken to determine the effects of modified tissue culture protocols e.g. age of culture and hormone levels (2,4-D) in generating somaclonal variation. Moreover, the utility of molecular markers (SSR and MSAP) in sorting off types/somaclones were investigated. Results show that somaclonal variation is in effect due to prolonged subculture and high 2,4-D concentration. The resultant variation was observed to be due to high level of methylation events specifically cytosine methylation either at the internal or external cytosine and was identified by methylation sensitive amplification polymorphism (MSAP). Simple sequence repeats (SSR) on the other hand, was able to associate a marker to a trait of interest. These therefore, show that molecular markers can be an important tool in sorting out variation/mutants at an early stage.

Keywords: methylation, MSAP, somaclones, SSR, subculture, 2, 4-D

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Authors: Hadi Kafil, Ali Ecder

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Heat transfer by natural convection in two-dimensional and three-dimensional axisymmetric enclosure fitted with partially heated vertical walls is investigated numerically. The range of Rayleigh number is varied from 10³ until convective flow becomes unstable. This research focuses on multiplicity and transition phenomena in natural convection and is based on a parametric analysis to study the onset of bifurcations. It is found that, even at low Rayleigh numbers, the flow undergoes a series of turning-point bifurcations which increase the rate of natural convention. On the other hand, by partially heating or cooling the walls, more effective results can be achieved for both heating and cooling applications, such as cooling of electronic devices and heating processes in solidification and crystal growth.

Keywords: natural convection, partial heated, onset of bifurcation, Rayleigh number

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Authors: Clarisse Umutoni, Augustine Ayantunde, Matthew Turner, Germain J. Sawadogo

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Decentralized governance of natural resources is considered one of the key strategies for promoting sustainable management of natural resources at local level. The rationale behind decentralization of natural resources is that local populations are both better situated and more highly motivated than outside agencies to manage the resources in an ecologically and economically sustainable manner. Effective decentralized natural resource management requires strong local natural resource institutions. Therefore, strengthening local institutions governing natural resource management is essential to promoting strong participation of local communities in managing their resources. This paper investigated the existing local institutions (rules, norms and or local conventions) governing the management of natural resources and forms of community participation in the development of these natural resource institutions. Group discussions and individual interviews were conducted to collect data. Our findings showed significant variation within the study sites regarding the level of knowledge of existing local rules and norms governing the management of natural resources by the respondents. The results also show that participation was dominated by a small group of individuals, often community leaders and elites. The results suggest that women are marginalized. In general, factors which influence the level of participation include; age, year of residence in the community, gender and education level. This study also highlights the strengths of local natural resource institutions especially if enforced. Presently, the big challenge that faces the institutions governing natural resource use in the study area is the system of representativeness in the community in the development of local rules and norms as community leaders and household heads often dominate, which does not encourage active participation of community members. Therefore, for effective implementation of local natural resource institutions, the interest of key natural resource users should be taken into account. It is also important to promote rules and norms that attempt to protect or strengthen women’s access to natural resources in the community.

Keywords: decentralization, land use plan, local institutions, Mali

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Authors: Parisa Javid

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In architecture, daylight contributes to humans' mental and physical well-being and reduces the consumption of fossil fuels. Accordingly, Iran's rich architecture has valuable achievements and experiences that should be recognized and introduced to the Iranian and international architecture communities. There are many ways to reduce energy consumption in buildings, but electricity accounts for a large part of that consumption. Lighting up spaces with natural light is a significant factor in reducing energy consumption and preventing electricity dissipation. Aside from being expensive, electric lighting systems cause excessive heat and physical injury (eyes). This study is based on library records and documents. Modern lighting systems are used to reduce energy consumption in the interior of a building to allow for optimal transmission of natural light. It discusses how to use natural light in architecture and the benefits of natural light in buildings. Solar energy can be used more efficiently, and electrical power can be saved in residential, administrative, commercial, and educational buildings by using new methods such as light tubes and mirror directors. Modern lighting systems, natural light, and reduced energy consumption are keywords for these systems, which quickly return their investment.

Keywords: modern lighting systems, natural light, reduced energy consumption

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Authors: Z. Bayat

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A quantitative structure–property relationship (QSPR) study was performed to develop models those relate the structures of 65 Kovats retention index (RI) of adamantane derivatives. Molecular descriptors derived solely from 3D structures of the molecular compounds. The usefulness of the quantum chemical descriptors, calculated at the level of the DFT theories using 6-311+G** basis set for QSAR study of adamantane derivatives was examined. The use of descriptors calculated only from molecular structure eliminates the need to experimental determination of properties for use in the correlation and allows for the estimation of RI for molecules not yet synthesized. The prediction results are in good agreement with the experimental value. A multi-parametric equation containing maximum Four descriptors at B3LYP/6-31+G** method with good statistical qualities (R2train=0.913, Ftrain=97.67, R2test=0.770, Ftest=3.21, Q2LOO=0.895, R2adj=0.904, Q2LGO=0.844) was obtained by Multiple Linear Regression using stepwise method.

Keywords: DFT, adamantane, QSAR, Kovat

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Authors: Misha Alexander, S. B. Waykar

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Visual Cryptography is a special unbreakable encryption technique that transforms the secret image into random noisy pixels. These shares are transmitted over the network and because of its noisy texture it attracts the hackers. To address this issue a Natural Visual Secret Sharing Scheme (NVSS) was introduced that uses natural shares either in digital or printed form to generate the noisy secret share. This scheme greatly reduces the transmission risk but causes distortion in the retrieved secret image through variation in settings and properties of digital devices used to capture the natural image during encryption / decryption phase. This paper proposes a new NVSS scheme that extracts the secret key from randomly selected unaltered multiple natural images. To further improve the security of the shares data hiding techniques such as Steganography and Alpha channel watermarking are proposed.

Keywords: decryption, encryption, natural visual secret sharing, natural images, noisy share, pixel swapping

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Authors: W. Deboucha, M. N. Oudjit, A. Bouzid, L. Belagraa, A.Noui

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The cement manufacturing is the one of the factors that pollutes the atmosphere in the industrial sector. The common way to reduce this pollution is using mineral additions as partial replacement of Portland cement. Particularly, natural pozzolana (NP) is component in which they can be used to decrease the rate of pollution. The main objective of this experimental work is the study of the effect of mineral addition (natural pozzolana) on the capillary water absorption and compressive-flexural strength of cement mortar. The results obtained in the present research showed that the higher dosages of natural pozzolana added could be the principal parameter of such decrease in strength at early and medium term. Further, this increase of incorporated addition has been believed to reduce the capillary water absorption.

Keywords: Natural pozzolana, mortar, strength, capillary absorption

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Authors: Babak Rezavand

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Pneumocystis carinii pneumonia (PCP) is one of the main causes of morbidity and mortality among immunocompromised and HIV-positive patients and remained one of the most important common opportunistic infections in these individuals in the world. Pneumocystis infection has been reported in many mammals. The aim of this study was to determine the Pneumocystis infection in wild rats as natural reservoirs of this organism in Tehran city, Iran. Fifty three rats (Rattus rattus) were live trapped in different areas of Tehran city, Iran. After isolation of their lung tissues and homogenization in sterile conditions, DNA was extracted. DNAs from all of the Pneumocystis species were amplified by pAZ102-H and pAZ102-E primers, and Nested PCR was performed using pAZ102-X and pAZ102-W primers from the initial PCR product for all the species of Pneumocystis. Amplification of the genome revealed the presence of Pneumocystis in the lungs of 17 rats (32%) through a PCR product with a bandwidth of 346 bp. In the Nested PCR amplification, from the PCR product of 53 rats, 64.2% of the samples were positive with a bandwidth of 261bp. Pneumocystis SPP infestation is highly prevalent among wild rats in Tehran city, indicating the existence of infection in the natural ecosystem of these rodents. As a host, rat plays an important role in the transmission of the microorganism in the world.

Keywords: pneumocystis SPP, rattus rattus, nested PCR, Tehran

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Authors: Chakrapani Pullagummi, Arun Jyothi Bheemagani, B. Chandra Sekhar Singh, Prem Kumar, A. Roja Rani

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Diabetes mellitus describes a metabolic disorder of multiple aetiology characterized by chronic hyperglycaemia with disturbances of carbohydrate, fat and protein metabolism resulting from defects in insulin secretion and its action. The objective of present study was alloxan induced diabetes in S.D (Sprague Dawley) rats, treated with leaf extract of Andrographis paniculata and bark extract of Erythrina indica. Plant extract treated rats were analyzed biochemically and molecularly. on normal and diabetic rats. The changes in MDA (lipid peroxidation) and glucose (by GOD method) levels in blood of both normal and diabetic rat were analyzed. Diabetes induced rats were treated with methanolic extracts of Andrographis paniculata leaf and Erythrina indica bark which are of medicinal importance. Later after inducing diabetes the rats were treated with medicinal plant extracts, Andrographis paniculata leaf and Erythrina indica bark which are well known for their anti diabetic and antioxidative property in order to control the glucose and MDA levels. The blood plasma of diabetic and normal rats was analyzed for the levels of MDA (lipid peroxidation) and glucose levels. Results of this study suggested that the Andrographis paniculata leaf and Erythrina indica can be used as a potential natural antidiabetic agent for treating and postponing the appearance of complications that arise due to Diabetes. Molecular study deals with the analysis of binding mechanism of 2 selected natural compounds from Andrographis and Erythrina extracts against the novel target for type T2D namely PPAR-γ compared with Rosiglitazone (standard compound). The results revealed that most of the selected herbal lead compounds were effective targets against the receptors. These compounds showed favorable interactions with the amino acid residues thereby substantiating their proven efficacy as anti-diabetic compounds.

Keywords: andrographis paniculata, erythrina indica, alloxan, lipid peroxidation, blood glucose level, PPAR-γ

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Authors: Khaled M. Alhawiti

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This paper investigates the future of medicine and the use of Natural language processing. The importance of having correct clinical information available online is remarkable; improving patient care at affordable costs could be achieved using automated applications to use the online clinical information. The major challenge towards the retrieval of such vital information is to have it appropriately coded. Majority of the online patient reports are not found to be coded and not accessible as its recorded in natural language text. The use of Natural Language processing provides a feasible solution by retrieving and organizing clinical information, available in text and transforming clinical data that is available for use. Systems used in NLP are rather complex to construct, as they entail considerable knowledge, however significant development has been made. Newly formed NLP systems have been tested and have established performance that is promising and considered as practical clinical applications.

Keywords: clinical information, information retrieval, natural language processing, automated applications

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Authors: Nicole C. Valdez, Vincent L. Borromeo, Conrad C. Chong, Ahmad F. Mazahery

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Breast cancer is the most prevalent cancer worldwide, where the majority of cases are estrogen-receptor positive and involve 2 receptor proteins. The binding of estrogen to estrogen receptor alpha (ERα) promotes breast cancer growth, while it's binding to estrogen-receptor beta (ERβ) inhibits tumor growth. While natural products have been a promising source of chemotherapeutic agents, the challenge remains in finding a bioactive compound that specifically targets cancer cells, minimizing side effects on normal cells. Flavonoids are natural products that act as phytoestrogens and induce the same response as estrogen. They are able to compete with estrogen for binding to ERα; however, it has a higher binding affinity for ERβ. Their abundance in nature and low toxicity make them a potential candidate for breast cancer treatment. This study aimed to determine which particular flavonoids can specifically recognize ERβ and potentially be used for breast cancer treatment through molecular docking. A total of 206 flavonoids comprised of 97 isoflavones and 109 flavanones were collected from ZINC15, while the 3D structures of ERβ and ERα were obtained from Protein Data Bank. These flavonoid subclasses were chosen as they bind more strongly to ERs due to their chemical structure. The structures of the flavonoid ligands were converted using Open Babel, while the estrogen receptor protein structures were prepared using Autodock MGL Tools. The optimal binding site was found using BIOVIA Discovery Studio Visualizer before docking all flavonoids on both ERβ and ERα through Autodock Vina. Genistein is a flavonoid that exhibits anticancer effects by binding to ERβ, so its binding affinity was used as a baseline. Eriodictyol and 4”,6”-Di-O-Galloylprunin both exceeded genistein’s binding affinity for ERβ and was lower than its binding affinity for ERα. Of the two, eriodictyol was pursued due to its antitumor properties on a lung cancer cell line and on glioma cells. It is able to arrest the cell cycle at the G2/M phase by inhibiting the mTOR/PI3k/Akt cascade and is able to induce apoptosis via the PI3K/Akt/NF-kB pathway. Protein pathway and gene analysis were also conducted using ChEMBL and PANTHER and it was shown that eriodictyol might induce anticancer effects through the ROS1, CA7, KMO, and KDM1A genes which are involved in cell proliferation in breast cancer, non-small cell lung cancer, and other diseases. The high binding affinity of eriodictyol to ERβ, as well as its potential affected genes and antitumor effects, therefore, make it a candidate for the development of new breast cancer treatment. Verification through in vitro experiments such as checking the upregulation and downregulation of genes through qPCR and checking cell cycle arrest using a flow cytometry assay is recommended.

Keywords: breast cancer, estrogen receptor, flavonoid, molecular docking

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Authors: Muhammet Baldan, Emel Timuçin

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Generally, absorption and bioavailability increase if solubility increases; therefore, it is crucial to predict them in drug discovery applications. Molecular descriptors and Molecular properties are traditionally used for the prediction of water solubility. There are various key descriptors that are used for this purpose, namely Drogan Descriptors, Morgan Descriptors, Maccs keys, etc., and each has different prediction capabilities with differentiating successes between different data sets. Another source for the prediction of solubility is structural features; they are commonly used for the prediction of solubility. However, there are little to no studies that combine three or more properties or descriptors for prediction to produce a more powerful prediction model. Unlike available models, we used a combination of those features in a random forest machine learning model for improved solubility prediction to better predict and, therefore, contribute to drug discovery systems.

Keywords: solubility, random forest, molecular descriptors, maccs keys

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Authors: Ncoza Dlova, Tivani Mashamba-Thompson

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Garcinia livingstonei (Clusiaceae) extracts, morelloflavone- 7″- sulphate and sargaol were shown to be effective against hyper-pigmentation through inhibition of tyrosinase enzyme, in vitro . The aim of this study is to elucidate the structural mechanism through which morelloflavone- 7″- sulphate and sargaol binds human tyrosinase. Implementing a homology model to construct a tyrosinase model using the crystal structure of a functional unit from Octopus hemocyanin (PDB: 1JS8) as a reference template enabled us to create a human tyrosinase model. Molecular dynamics and binding free energy calculations were optimized to enable molecular dynamics simulation of the copper dependent inhibitors. Results show the importance of the hydrogen bond formation morelloflavone- 7″- sulphate and sargaol between compound and active site residues. Both complexes demonstrated the metallic coordination between compound and arginine residue as well as copper ions within the active site. The comprehensive molecular insight gained from this study should be vital in understanding the binding mechanism morelloflavone- 7″- sulphate and sargaol. Moreover, these results will assist in the design of novel of metal ion dependent enzyme inhibitors as potential anti-hyper-pigmentation disorder therapies.

Keywords: hyper-pigmentation disorders, dyschromia African skin, morelloflavone- 7″- sulphate, sagoal

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Authors: Simin Eydivand, Ali Ghanadieslami, Reza Amiri

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Natural gas liquids (NGLs) are light hydrocarbons that are dissolved in associated or non‐associated natural gas in a hydrocarbon reservoir and are produced within a gas stream. There are different ways to calculate the price of NGL. In this study, a spreadsheet calculation method is used for calculation of NGL price with an attractive economy of IRR 25%. For a typical NGL Plant with 3,200,000 t/y capacity of investment and operation of 90% capacity to have IRR 25%, the price of NGL is calculated 277 $/t.

Keywords: natural gas liquid, NGL, LPG, price, NGL fractionation, NF, investment, IRR, NPV

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Authors: Mouna Baassi, Mohamed Moussaoui, Hatim Soufi, Sanchaita RajkhowaI, Ashwani Sharma, Subrata Sinha, Said Belaaouad

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Human Immunodeficiency Virus type 1 protease (HIV-1 PR) is one of the most challenging targets of antiretroviral therapy used in the treatment of AIDS-infected people. The performance of protease inhibitors (PIs) is limited by the development of protease mutations that can promote resistance to the treatment. The current study was carried out using statistics and bioinformatics tools. A series of thirty-three compounds with known enzymatic inhibitory activities against HIV-1 protease was used in this paper to build a mathematical model relating the structure to the biological activity. These compounds were designed by software; their descriptors were computed using various tools, such as Gaussian, Chem3D, ChemSketch and MarvinSketch. Computational methods generated the best model based on its statistical parameters. The model’s applicability domain (AD) was elaborated. Furthermore, one compound has been proposed as efficient against HIV-1 protease with comparable biological activity to the existing ones; this drug candidate was evaluated using ADMET properties and Lipinski’s rule. Molecular Docking performed on Wild Type and Mutant Type HIV-1 proteases allowed the investigation of the interaction types displayed between the proteases and the ligands, Darunavir (DRV) and the new drug (ND). Molecular dynamics simulation was also used in order to investigate the complexes’ stability, allowing a comparative study of the performance of both ligands (DRV & ND). Our study suggested that the new molecule showed comparable results to that of Darunavir and may be used for further experimental studies. Our study may also be used as a pipeline to search and design new potential inhibitors of HIV-1 proteases.

Keywords: QSAR, ADMET properties, molecular docking, molecular dynamics simulation.

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Authors: Ewelina Nowak, Anna Wisla-Swider, Krzysztof Danel

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Aqueous suspensions of DNA were illuminated with linearly polarized visible light and ultraviolet for 5, 15, 20 and 40 h. In order to check the nature of modification, DNA interactions were characterized by FTIR spectroscopy. For each illuminated sample, weight average molecular weight and hydrodynamic radius were measured by high pressure size exclusion chromatography. Resulting optical changes for illuminated DNA were investigated using UV-Vis spectra and photoluminescent. Optical properties show potential application in sensors based on modified DNA. Then selected DNA-surfactant complexes were illuminated with electromagnetic radiation for 5h. Molecular structure, optical characteristic were examinated for obtained complexes. Illumination led to changes of complexes physicochemical properties as compared with native DNA. Observed changes were induced by rearrangement of the molecular structure of DNA chains.

Keywords: biopolymers, deoxyribonucleic acid, ionic liquids, linearly polarized visible light, ultraviolet

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Authors: Araujo J. F. Marina, Araujo F. Marcus Vinicius, Mulinari R. Daniella

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Due to the resultant leachate from waste decomposition in landfills has polluter potential hundred times greater than domestic sewage, this is considered a problem related to the depreciation of environment requiring pre-disposal treatment. In seeking to improve this situation, this project proposes the treatment of landfill leachate using natural fibers intercropped with advanced oxidation processes. The selected natural fibers were palm, coconut and banana fiber. These materials give sustainability to the project because, besides having adsorbent capacity, are often part of waste discarded. The study was conducted in laboratory scale. In trials, the effluents were characterized as Chemical Oxygen Demand (COD), Turbidity and Color. The results indicate that is technically promising since that there were extremely oxidative conditions, the use of certain natural fibers in the reduction of pollutants in leachate have been obtained results of COD removals between 67.9% and 90.9%, Turbidity between 88.0% and 99.7% and Color between 67.4% and 90.4%. The expectation generated is to continue evaluating the association of efficiency of other natural fibers with other landfill leachate treatment processes.

Keywords: lndfill leachate, chemical treatment, natural fibers, advanced oxidation processes

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Authors: F. S. Irwansyah, I. Farida, Y. Maulana

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Studying chemistry requires the ability to understand three levels of understanding in the form of macroscopic, submicroscopic and symbolic, but the lack of emphasis on the submicroscopic level leads to the understanding of chemical concepts becoming incomplete, due to the limitations of the tools capable of providing visualization of submicroscopic concepts. The purpose of this study describes the stages of making augmented reality learning media on the concept of molecular geometry and analyze the feasibility test result of augmented reality learning media on the concept of molecular geometry. This research uses Research and Development (R & D) method which produces a product of AR learning media on molecular geometry concept and test the effectiveness of the product. Research stages include concept analysis and learning indicators, design development, validation, feasibility, and limited testing. The stages of validation and limited trial are aimed to get feedback in the form of assessment, suggestion and improvement on learning aspect, material substance aspect, visual communication aspect and software engineering aspects and media feasibility in terms of media creation purpose to be used in learning. The results of the overall feasibility test obtained r-calculation 0,7-0,9 with the interpretation of high feasibility value, whereas the result of limited trial got the percentage of eligibility with the average value equal to 70,83-92,5%. This percentage indicates that AR's learning media product on the concept of molecular geometry, deserves to be used as a learning resource.

Keywords: android, augmented reality, chemical learning, geometry

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Authors: Yulin Liang

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Under the background of protecting ecology, natural education is an effective way for people to understand nature. At the same time, it is a new means of sustainable development of eco-tourism, which can improve the functions of China's protected areas and develop new business formats for the development of national parks. This study takes national park gateway communities as the research object and uses literature review, inductive reasoning and other research methods to sort out the development process of natural education in China and the research progress of natural education design in national park gateway communities. Finally, we discuss how gateway communities can use natural education to transform their development methods and provide a theoretical and practical basis for the development of gateway communities in national parks.

Keywords: natural education, gateway communities, national parks, sustainable development

Procedia PDF Downloads 52

Authors: Shilpi, Indu Gaur, Neha Bhadauria, Susmita Goswami, Prabir K. Paul

Abstract:

Cultivation and consumption of organically grown fruits and vegetables have increased by several folds. However, the presence of Human Enteric Pathogens on the surface of organically grown vegetables causing Gastro-intestinal diseases, are most likely due to contaminated water and fecal matter of farm animals. Human Enteric Pathogens are adapted to colonize the human gut, and also colonize plant surface. Microbes on plant surface communicate with each other to establish quorum sensing. The cross talk study is important because the enteric pathogens on phylloplane have been reported to mask the beneficial resident bacteria of plant. In the present study, HEPs and bacterial colonizers were identified using 16s rRNA sequencing. Microbial colonization patterns after interaction between Human Enteric Pathogens and natural bacterial residents on tomato phylloplane was studied. Tomato plants raised under aseptic conditions were inoculated with a mixture of Serratia fonticola and Klebsiella pneumoniae. The molecules involved in cross-talk between Human Enteric Pathogens and regular bacterial colonizers were isolated and identified using molecular techniques and HPLC. The colonization pattern was studied by leaf imprint method after 48 hours of incubation. The associated protein-protein interaction in the host cytoplasm was studied by use of crosslinkers. From treated leaves the crosstalk molecules and interaction proteins were separated on 1D SDS-PAGE and analyzed by MALDI-TOF-TOF analysis. The study is critical in understanding the molecular aspects of HEP’s adaption to phylloplane. The study revealed human enteric pathogens aggressively interact among themselves and resident bacteria. HEPs induced establishment of a signaling cascade through protein-protein interaction in the host cytoplasm. The study revealed that the adaptation of Human Enteric Pathogens on phylloplane of Solanum lycopersicum involves the establishment of complex molecular interaction between the microbe and the host including microbe-microbe interaction leading to an establishment of quorum sensing. The outcome will help in minimizing the HEP load on fresh farm produce, thereby curtailing incidences of food-borne diseases.

Keywords: crosslinkers, human enteric pathogens (HEPs), phylloplane, quorum sensing

Procedia PDF Downloads 261

Authors: T. Garba, Y. Y. Babanyara, M. Isah, A. K. Muktari, R. Y. Abdullahi

Abstract:

The increased in demand of fuel wood for heating, cooking and sometimes bakery has continued to exert appreciable impact on natural vegetation. This study focus on the use of multi-temporal data from land sat TM of 1986, land sat EMT of 1999 and lands sat ETM of 2006 to investigate the changes of Natural Vegetation resulting from charcoal production activities. The three images were classified based on bare soil, built up areas, cultivated land, and natural vegetation, Rock out crop and water bodies. From the classified images Land sat TM of 1986 it shows natural vegetation of the study area to be 308,941.48 hectares equivalent to 50% of the area it then reduces to 278,061.21 which is 42.92% in 1999 it again depreciated to 199,647.81 in 2006 equivalent to 30.83% of the area. Consequently cultivated continue increasing from 259,346.80 hectares (42%) in 1986 to 312,966.27 hectares (48.3%) in 1999 and then to 341.719.92 hectares (52.78%). These show that within the span of 20 years (1986 to 2006) the natural vegetation is depreciated by 119,293.81 hectares. This implies that if the menace is not control the natural might likely be lost in another twenty years. This is because forest cleared for charcoal production is normally converted to farmland. The study therefore concluded that there is the need for alternatives source of domestic energy such as the use of biomass which can easily be accessible and affordable to people. In addition, the study recommended that there should be strong policies enforcement for the protection forest reserved.

Keywords: charcoal, classification, data, images, land use, natural vegetation

Procedia PDF Downloads 354