Search results for: mean molecular area isotherms

Authors: Nien-Ming Hong, Kuei-Fang Huang

Abstract:

Climate change is an important issue in future, which seriously affects water resources for a long term planning and management. Flood assessment is highly related with climate and land use. Increasing rainfall and urbanization will induce the inundated area in future. For adapting the impacts of climate change, a land use planning is a good strategy for reducing flood damage. The study is to build a trade-off process with different land use types. The Ta-Liao watershed is the study area with three types of land uses that are build-up, farm and forest. The build-up area is concentrated in the downstream of the watershed. Different rainfall amounts are applied for assessing the land use in 1996, 2005 and 2013. The adapted strategies are based on retarding the development of urban and a trade-off process. When a land changes from farm area to built-up area in downstream, this study is to search for a farm area and change it to forest/grass area or building a retention area in the upstream. For assessing the effects of the strategy, the inundation area is simulated by the Flo-2D model with different rainfall conditions and land uses. The results show inundation maps of several cases with land use change planning. The results also show the trade-off strategies and retention areas can decrease the inundated area and divide the inundated area, which are better than retarding urban development. The land use change is usually non-reverse and the planning should be constructed before the climate change.

Keywords: climate change, land use change, flood risk assessment, land use planning

Procedia PDF Downloads 310

Authors: Rizwan H. Khan, Saima Nusrat

Abstract:

Despite the fact that amyloid associated neurodegenerative diseases and non-neuropathic systemic amyloidosis have allured the research endeavors, as no curative drugs have been proclaimed up till now except for symptomatic cure. Therapeutic compounds which can diminish or disaggregate such toxic oligomers and fibrillar species have been examined and more are on its way. In the present study, we had reported an extensive biophysical, microscopic and computational study, revealing that L-3, 4-dihydroxyphenylalanine (L-Dopa) possess undeniable potency to inhibit heat induced human lysozyme (HL) amyloid fibrillation and also retain the fibril disaggregating potential. L-Dopa interferes in the amyloid fibrillogenesis process by interacting hydrophobically and also by forming hydrogen bonds with the amino acid residues found in amyloid fibril forming prone region of HL as elucidated by molecular docking results. L-Dopa also disaggregates the mature amyloid fibrils into some unorganised species. Thus, L-Dopa and related compounds can work as a promising inhibitor for the therapeutic advancement prospective against systemic amyloidosis.

Keywords: amyloids, disaggregation, human lysozyme, molecular docking

Procedia PDF Downloads 298

Authors: Ebissa Gadissa Kedir

Abstract:

This paper presents the potential groundwater assessment and sustainable management in the selected study area. It is the most preferred water source in all climatic zones for its convenient availability, drought dependability, excellent quality, and low development cost. The rural areas, which account for more than 85% of the country's population, are encountered a shortage of potable water supply which can be solved by proper groundwater utilization. For the present study area, the groundwater potential is assessed and analysed. Thus, the study area falls in four potential groundwater zones ranging from poor to high. However, the current groundwater management practices in the study area are poor. Despite the pervasive and devastating challenges, immediate and proper responses have not yet been given to the problem. Thus, such frustrating threats and challenges have initiated the researcher to work in the project area.

Keywords: GW potential, GW management, GW sustainability, South gonder, Ethiopia

Procedia PDF Downloads 31

Authors: Sayani Chatterjee, Kusum Lata Pangtey, Sarita Singh, Harvir Singh

Abstract:

Biodegradation leads to a systematic alteration of the chemical and physical properties of crude oil showing sequential depletion of n-alkane, cycloalkanes, aromatic which increases its specific gravity, viscosity and the abundance of heteroatom-containing compounds. The biodegradation leads to a change in the molecular fingerprints and geochemical parameters of degraded oils, thus make source and maturity identification inconclusive or ambiguous. Asphaltene is equivalent to the most labile part of the respective kerogen and generally has high molecular weight. Its complex chemical structure with substantial microporous units makes it suitable to occlude the hydrocarbon expelled from the source. The occluded molecules are well preserved by the macromolecular structure and thus prevented from secondary alterations. They retain primary organic geochemical information over the geological time. The present study involves the extraction of this occluded hydrocarbon from the asphaltene cage through mild oxidative degradation using mild oxidative reagents like Hydrogen Peroxide (H₂O₂) and Acetic Acid (CH₃COOH) on purified asphaltene of the biodegraded oils of Mansa, Lanwa and Santhal fields in Cambay Basin. The study of these extracted occluded hydrocarbons was carried out for establishing oil to oil and oil to source correlation in the Mehsana block of Cambay Basin. The n-alkane and biomarker analysis through GC and GC-MS of these occluded hydrocarbons show similar biomarker imprint as the normal oil in the area and hence correlatable with them. The abundance of C29 steranes, presence of Oleanane, Gammacerane and 4-Methyl sterane depicts that the oils are derived from terrestrial organic matter deposited in the stratified saline water column in the marine environment with moderate maturity (VRc 0.6-0.8). The oil source correlation study suggests that the oils are derived from Jotana-Warosan Low area. The developed geochemical technique to extract the occluded hydrocarbon has effectively resolved the ambiguity that resulted from the inconclusive fingerprint of the biodegraded oil and the method can be also applied in other biodegraded oils as well.

Keywords: asphaltene, biomarkers, correlation, mild oxidation, occluded hydrocarbon

Procedia PDF Downloads 135

Authors: Safitri W. Nur, Prathisto Panuntun L. Unggul, M. Ivan Adi Perdana, R. Dary Wira Mahadika

Abstract:

On soft soil areas, high embankment as a preloading needed to improve the bearing capacity of the soil. For sustainable development, the construction of embankment must not disturb the area around of them. So, the influence area must be known before the contractor applied their embankment design. For several cases in Indonesia, the area around of embankment construction is housing resident and other building. So that, the influence area must be identified to avoid the differential settlement occurs on the buildings around of them. Differential settlement causes the building crack. Each building has a limited tolerance for the differential settlement. For concrete buildings, the tolerance is 0,002 – 0,003 m and for steel buildings, the tolerance is 0,006 – 0,008 m. If the differential settlement stands on the range of that value, building crack can be avoided. In fact, the settlement around of embankment is assumed as zero. Because of that, so many problems happen when high embankment applied on soft soil area. This research used the superposition method combined with plaxis analysis to know the influences area around of embankment in some location with the differential characteristic of the soft soil. The undisturbed soil samples take on 55 locations with undisturbed soil samples at some soft soils location in Indonesia. Based on this research, it was concluded that the effects of embankment variation are if more gentle the slope, the influence area will be greater and vice versa. The largest of the influence area with h initial embankment equal to 2 - 6 m with slopes 1:1, 1:2, 1:3, 1:4, 1:5, 1:6, 1:7, 1:8 is 32 m from the edge of the embankment.

Keywords: differential settlement, embankment, influence area, slope, soft soil

Procedia PDF Downloads 380

Authors: Shokofeh Ebrtahimi

Abstract:

Let G be the chemical graph of a molecule. The matrix D = [dij ] is called the detour matrix of G, if dij is the length of longest path between atoms i and j. The sum of all entries above the main diagonal of D is called the detour index of G.Chemical graph theory is the topology branch of mathematical chemistry which applies graph theory to mathematical modelling of chemical phenomena.[1] The pioneers of the chemical graph theory are Alexandru Balaban, Ante Graovac, Ivan Gutman, Haruo Hosoya, Milan Randić and Nenad TrinajstićLet G be the chemical graph of a molecule. The matrix D = [dij ] is called the detour matrix of G, if dij is the length of longest path between atoms i and j. The sum of all entries above the main diagonal of D is called the detour index of G. In this paper, a new program for computing the detour index of molecular graphs of nanotubes by heptagons is determineded. Some Conjectures about detour index of Molecular graphs of nanotubes is included.

Keywords: chemical graph, detour matrix, Detour index, carbon nanotube

Procedia PDF Downloads 257

Authors: A. Didaoui, N. Benhalima, M. Elkeurti, A. Chouaih, F. Hamzaoui

Abstract:

The monomer and dimer structures of the title molecule have been obtained from density functional theory (DFT) B3LYP method with 6-31G (d,p) as basis set calculations. The optimized geometrical parameters obtained by B3LYP/6-31G (d,p) method show good agreement with xperimental X-ray data. The polarizability and first order hyperpolarizabilty of the title molecule were calculated and interpreted. the intermolecular N–H•••O hydrogen bonds are discussed in dimer structure of the molecule. The vibrational wave numbers and their assignments were examined theoretically using the Gaussian 03 set of quantum chemistry codes. The predicted frontier molecular orbital energies at B3LYP/6-31G(d,p) method set show that charge transfer occurs within the molecule. The frontier molecular orbital calculations clearly show the inverse relationship of HOMO–LUMO gap with the total static hyperpolarizability. The results also show that N-(2-Methylphenyl)-2-nitrobenzenesulfonamide molecule may have nonlinear optical (NLO) comportment with non-zero values.

Keywords: DFT, Gaussian 03, NLO, N-(2-Methylphenyl)-2-nitrobenzenesulfonamide

Procedia PDF Downloads 519

Authors: N. Khelloul, N. Benhalima, A. Chouaih, F. Hamzaoui

Abstract:

The monomer and dimer structures of the title molecule have been obtained from density functional theory (DFT) B3LYP method with 6-31G (d,p) as basis set calculations. The optimized geometrical parameters obtained by B3LYP/6-31G (d,p) method shows good agreement with experimental X-ray data. The polarizability and first order hyperpolarizabilty of the title molecule were calculated and interpreted. The intermolecular N–H•••O hydrogen bonds are discussed in dimer structure of the molecule. The vibrational wave numbers and their assignments were examined theoretically using the Gaussian 09 set of quantum chemistry codes. The predicted frontier molecular orbital energies at B3LYP/6-31G(d,p) method set show that charge transfer occurs within the molecule. The frontier molecular orbital calculations clearly show the inverse relationship of HOMO–LUMO gap with the total static hyperpolarizability. The results also show that 2-Chloro-N-(2-methylphenyl) benzamide 2 molecule may have nonlinear optical (NLO) comportment with non-zero values.

Keywords: DFT, HOMO, LUMO, NLO

Procedia PDF Downloads 304

Authors: Michael Zenker, Henrik Prinzhorn, Christian Böning, Tom Strating

Abstract:

Large-scale products are often assembled according to the job-site principle, meaning that during the assembly the product is located at a fixed position, while the area requirements are constantly changing. On one hand, the product itself is growing with each assembly step, whereas varying areas for storage, machines or working areas are temporarily required. This is an important factor when arranging products to be assembled within the factory. Currently, it is common to reserve a fixed area for each product to avoid overlaps or collisions with the other assemblies. Intending to be large enough to include the product and all adjacent areas, this reserved area corresponds to the superposition of the maximum extents of all required areas of the product. In this procedure, the reserved area is usually poorly utilized over the course of the entire assembly process; instead a large part of it remains unused. If the available area is a limited resource, a systematic arrangement of the products, which complies with the dynamic area requirements, will lead to an increased area utilization and productivity. This paper presents the results of a study on the arrangement of assembly objects assuming dynamic, competing area requirements. First, the problem situation is extensively explained, and existing research on associated topics is described and evaluated on the possibility of an adaptation. Then, a newly developed mathematical optimization model is introduced. This model allows an optimal arrangement of dynamic areas, considering logical and practical constraints. Finally, in order to quantify the potential of the developed method, some test series results are presented, showing the possible increase in area utilization.

Keywords: dynamic area requirements, facility layout problem, optimization model, product assembly

Procedia PDF Downloads 202

Authors: Martynova Alina, Lyubov Buzoleva

Abstract:

Streptococcus pneumoniae is the causative agent of pneumonias and meningitids throught all the world. Having high genetic diversity, this microorganism can cause different clinical forms of pneumococcal infections and microbiologically it is really difficult diagnosed by routine methods. Also, epidemiological surveillance requires more developed methods of molecular typing because the recent method of serotyping doesn't allow to distinguish invasive and non-invasive isolates properly. Non-coding genome of bacteria seems to be the interesting source for seeking of highly distinguishable markers to discriminate the subspecies of such a variable bacteria as Streptococcus pneumoniae. Technically, we proposed scheme of discrimination of S.pneumoniae strains with amplification of non-coding region (SP_1932) with the following restriction with 2 types of enzymes of Alu1 and Mn1. Aim: This research aimed to compare different methods of typing and their application for molecular epidemiology purposes. Methods: we analyzed population of 100 strains of S.pneumoniae isolated from different patients by different molecular epidemiology methods such as pulse-field gel electophoresis (PFGE), restriction polymorphism analysis (RFLP) and multilolocus sequence typing (MLST), and all of them were compared with classic typing method as serotyping. The discriminative power was estimated with Simpson Index (SI). Results: We revealed that the most discriminative typing method is RFLP (SI=0,97, there were distinguished 42 genotypes).PFGE was slightly less discriminative (SI=0,95, we identified 35 genotypes). MLST is still the best reference method (SI=1.0). Classic method of serotyping showed quite weak discriminative power (SI=0,93, 24 genotypes). In addition, sensivity of RFLP was 100%, specificity was 97,09%. Conclusion: the most appropriate method for routine epidemiology surveillance is RFLP with non-coding region of Streptococcsu pneumoniae, then PFGE, though in some cases these results should be obligatory confirmed by MLST.

Keywords: molecular epidemiology typing, non-coding genome, Streptococcus pneumoniae, MLST

Procedia PDF Downloads 359

Authors: Rhaptyalyani Herno Della, Nyimas Septi Rika Putri, Rika Nabila

Abstract:

The growth of population and economic activities in urban areas needs support economic development, needs to be balanced with adequate environmental infrastructure development. Settlement can avoid from rundown condition and uninhabitable if the development of urban area accordance with healthy development. Identifying database of slum in this study reference to the Review of the Spatial Plan Development of Palembang City, Laws of Public Works Department about Technical Guidelines on the Quality Improvement Housing and Slum and Urban Spatial Global Report on Human Settlements 2003. A case study for identifying in Palembang riverbanks area are located in two districts; Ilir Timur I and Ilir Timur II. This study do the identification of slum areas based on several variables about physical and non physical aspect, then the result of identification are used to define a policy that can be used to improve the area.

Keywords: slum, riverbanks area, urban area, infrastructure

Procedia PDF Downloads 314

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

Abstract:

Complexes of ionic liquids with different heterocyclic-rings were synthesized by ion exchange reactions with pure salmon DNA. Ionic liquids (ILs) like 1-hexyl-3-methylimidazolium chloride, 1-butyl-4-methylpyridinium chloride and 1-ethyl-1-methylpyrrolidinium bromide were used. The ILs were built into helical state and confirmed by IR spectrometric techniques. Patterns of UV-Vis, photoluminescence, IR, and CD spectra indicated inclusion of small molecules into DNA structure. Molecular weight and radii of gyrations values of ILs-DNA complexes chains were established by HPSEC–MALLS–RI method. Modification DNA with 1-ethyl-1-methylpyrrolidinium bromide gives more uniform material and leads to elimination of high molecular weight chains. Thus, the incorporation DNA double helical structure with both 1-hexyl-3-methylimidazolium chloride and 1-butyl-4-methylpyridinium chloride exhibited higher molecular weight values. Scanning electron microscopy images indicate formation of nanofibre structures in all DNA complexes. Fluorescence depends strongly on the environment in which the chromophores are inserted and simultaneously on the molecular interactions with the biopolymer matrix. The most intensive emission was observed for DNA-imidazole ring complex. Decrease in intensity UV-Vis peak absorption is a consequence of a reduction in the spatial order of polynucleotide strands and provides different π–π stacking structure. Changes in optical properties confirmed by spectroscopy methods make DNA-ILs complexes potential biosensor applications.

Keywords: biopolymers, biosensors, cationic surfactant, DNA, DNA-gels

Procedia PDF Downloads 161

Authors: Fouzia Perveen, Rumana Qureshi

Abstract:

The presently studied twelve anticancer drugs are the cytotoxic agents which inhibit the replication of DNA and activity of enzymes involved in DNA replication namely topoisomerase-II, polymerase and helicase and have shown remarkable anticancer activity in clinical trials. In this study, we performed molecular docking studies of twelve antitumor drugs against DNA and DNA enzymes in the presence and absence of ascorbic acid (AA) and developed the quantitative structure-activity relationship (QSAR) model for anticancer activity screening. A number of electronic and steric descriptors were calculated using MOE software package. QSAR was established showing a correlation of binding strength with various physicochemical descriptors. Out of these twelve, eight cytotoxic drugs were tested on Non-Small Cell Lung Cancer cell lines (H-157 and H-1299) in the absence and presence of ascorbic acid and experimental IC50 values were calculated. From the docking studies, binding constants were calculated indicating the strength of drug-DNA and drug-enzyme complex formation and it was correlated to the IC50 values (both experimental and theoretical). These results can offer useful references for directing the molecular design of DNA enzyme inhibitor with improved anticancer activity.

Keywords: ascorbic acid, binding constant, cytotoxic agents, cell culture, DNA, DNA enzymes, molecular docking

Procedia PDF Downloads 398

Authors: Jessica Carolina Hernandez Galeano, Juan Carlos Moreno Pirajan, Liliana Giraldo

Abstract:

Carbon gels are materials whose structure and porous texture can be designed and controlled on a nanoscale. Among their characteristics it is found their low density, large surface area and high degree of porosity. These materials are produced by a sol-gel polymerization of organic monomers using basic or acid catalysts, followed by drying and controlled carbonization. In this work, the synthesis and characterization of carbon aerogels from resorcinol, phenol and formaldehyde in ethanol is described. The aim of this study is obtaining different carbonaceous materials in the form of spheres using the Stöber method to perform a further evaluation of CO₂ adsorption of each material. In general, the synthesis consisted of a sol-gel polymerization process that generates a cluster (cross-linked organic monomers) from the precursors in the presence of NH₃ as a catalyst. This cluster was subjected to specific conditions of gelling and curing (30°C for 24 hours and 100°C for 24 hours, respectively) and CO₂ supercritical drying. Finally, the dry material was subjected to a process of carbonization or pyrolysis, in N₂ atmosphere at 350°C (1° C / min) for 2 h and 600°C (1°C / min) for 4 hours, to obtain porous solids that retain the structure initially desired. For this work, both the concentrations of the precursors and the proportion of ammonia in the medium where modify to describe the effect of the use of phenol and the amount of catalyst in the resulting material. Carbon aerogels were characterized by Scanning Electron Microscope (SEM), N₂ isotherms, infrared spectroscopy (IR) and X-ray Powder Diffraction (XRD) showing the obtention of carbon spheres in the nanometric scale with BET areas around 500 m2g-1.

Keywords: carbon aerogels, carbon spheres, CO₂ adsorption, Stöber method

Procedia PDF Downloads 109

Authors: Lucia Rozumová, Ivo Šafařík, Jana Seidlerová, Pavel Kůs

Abstract:

Biosorption by biological waste materials from agriculture industry could be a cost-effective technique for removing metal ions from wastewater. The performance of new biosorbent systems, consisting of the waste matrixes which were magnetically modified by iron oxide nanoparticles, for the removal of lead ions from an aqueous solution was tested. The use of low-cost and eco-friendly adsorbents has been investigated as an ideal alternative to the current expensive methods. This article deals with the removal of metal ions from aqueous solutions by modified waste products - orange peels, sawdust, peanuts husks, used tea leaves and ground coffee sediment. Magnetically modified waste materials were suspended in methanol and then was added ferrofluid (magnetic iron oxide nanoparticles). This modification process gives the predictions for the formation of the smart materials with new properties. Prepared material was characterized by using scanning electron microscopy, specific surface area and pore size analyzer. Studies were focused on the sorption and desorption properties. The changes of iron content in magnetically modified materials after treatment were observed as well. Adsorption process has been modelled by adsorption isotherms. The results show that magnetically modified materials during the dynamic sorption and desorption are stable at the high adsorbed amount of lead ions. The results of this study indicate that the biological waste materials as sorbent with new properties are highly effective for the treatment of wastewater.

Keywords: biological waste, sorption, metal ions, ferrofluid

Procedia PDF Downloads 107

Authors: Ali M. EL-Soll

Abstract:

Physical properties of Sarir waxy crude oil was investigated, pour-point was determined using ASTM D-79 procedure, paraffin content and carbon number distribution of the paraffin was determined using gas liquid Chromatography(GLC), polymeric additives were prepared and their structures were confirmed using IR spectrophotometer. The molecular weight and molecular weigh distribution of these additives were determined by gel permeation chromatography (GPC). the performance of the synthesized additives as pour-point depressants was evaluated, for the mentioned crude oil.

Keywords: sarir, waxy, crude, pour point, depressants

Procedia PDF Downloads 426

Authors: A. Didaoui, N. Benhalima, M. Elkeurti, A. Chouaih, F. Hamzaoui

Abstract:

The monomer and dimer structures of the title molecule have been obtained from density functional theory (DFT) B3LYP method with 6-31G(d,p) as basis set calculations. The optimized geometrical parameters obtained by B3LYP/6-31G(d,p) method show good agreement with experimental X-ray data. The polarizability and first order hyperpolarizability of the title molecule were calculated and interpreted. The intermolecular N–H•••O hydrogen bonds are discussed in dimer structure of the molecule. The vibrational wave numbers and their assignments were examined theoretically using the Gaussian 03 set of quantum chemistry codes. The predicted frontier molecular orbital energies at B3LYP/6-31G(d,p) method set show that charge transfer occurs within the molecule. The frontier molecular orbital calculations clearly show the inverse relationship of HOMO–LUMO gap with the total static hyperpolarizability. The results also show that N-(2-Methylphenyl)-2-nitrobenzenesulfonamide molecule may have nonlinear optical (NLO) comportment with non-zero values.

Keywords: DFT, Gaussian 03, NLO, N-(2-Methylphenyl)-2-nitrobenzenesulfonamide, polarizability

Procedia PDF Downloads 296

Authors: H. H. Lee, D. Y. Kim, S. W. Lee, J. H. Kim, J. H. Kim, W. Z. Oh, S. J. Choi

Abstract:

In recent years, carbon nanotubes (CNTs) have been widely employed as a sorbent for the removal of various metal ions from water due to their unique properties such as large surface area, light mass density, high porous and hollow structure, and strong interaction between the pollutant molecules and CNTs. To apply CNTs to the sorption of Cs+ from aqueous solutions, they must first be functionalized to increase their hydrophilicity and therefore, enhance their applicability to the sorption of polar and relatively low-molecular-weight species. The objective of this study is to investigate the preparation of magnetically separable multi-walled carbon nanotubes (MWCNTs-m) as a sorbents for the removal of Cs+ from aqueous solutions. The MWCNTs-m was prepared using pristine MWCNTs and iron precursor Fe(acac)3. For the selective removal of Cs+ from aqueous solutions, the MWCNTs-m was functionalized with zinc hexacyanoferrate (MWCNTs-m-ZnFC). The physicochemical properties of the synthesized sorbents were characterized with various techniques, including transmission electron microscopy (TEM), specific surface area analysis, Fourier transform-infrared (FT-IR) spectroscopy, and vibrating-sample magnetometer. The MWCNTs-m-ZnFC was found to be easily separated from aqueous solutions by using magnetic field. The MWCNTs-m-ZnFC exhibited a high capacity for sorbing Cs+ from aqueous solutions because of their strong affinity for Cs+ and specific surface area. The sorption ability of the MWCNTs-m-ZnFC for Cs+ was maintained even in the presence of co-existing ions (Na+). Considering these results, the CNT-m-ZnFCs have great potential for use as an effective sorbent for the selective removal of radioactive Cs+ ions from aqueous solutions.

Keywords: multi-walled carbon nanotubes, magnetic materials, cesium, zinc hexacyanoferrate, sorption

Procedia PDF Downloads 300

Authors: Strahinja Kovačević, Sanja Podunavac-Kuzmanović, Lidija Jevrić, Milica Karadžić

Abstract:

The present study is based on the quantitative structure-activity relationship (QSAR) analysis of eighteen compounds with anti-prion activity. The structures and anti-prion activities (expressed in response units, RU%) of the analyzed compounds are taken from CHEMBL database. In the first step of analysis 85 molecular descriptors were calculated and based on them the hierarchical cluster analysis (HCA) and principal component analysis (PCA) were carried out in order to detect potential significant similarities or dissimilarities among the studied compounds. The calculated molecular descriptors were physicochemical, lipophilicity and ADMET (absorption, distribution, metabolism, excretion and toxicity) descriptors. The first stage of the QSAR analysis was simple linear regression modeling. It resulted in one acceptable model that correlates Henry's law constant with RU% units. The obtained 2D-QSAR model was validated by cross-validation as an internal validation method. The validation procedure confirmed the model’s quality and therefore it can be used for prediction of anti-prion activity. The next stage of the analysis of anti-prion activity will include 3D-QSAR and molecular docking approaches in order to select the most promising compounds in treatment of prion diseases. These results are the part of the project No. 114-451-268/2016-02 financially supported by the Provincial Secretariat for Science and Technological Development of AP Vojvodina.

Keywords: anti-prion activity, chemometrics, molecular modeling, QSAR

Procedia PDF Downloads 272

Authors: Dylan Treger, Lujia Zhang, Xiaoxiao Jia, Jessica H. Hui, Munkh-Amgalan Gantumur, Mizhou Hui, Li Liu

Abstract:

Hyaluronic acid (HA) is involved in wound healing via inflammation, granulation, and re-epithelialization mechanisms. The poor physical properties of natural high-molecular-weight polymers limit their direct use in the medical field. In this clinical study, we investigated whether the local injection of a tissue-permeable 35 kDa HA fragment (HA35) could favor the healing process in patients with chronic wounds accompanied by neuropathic pain. The HA35 fragments were freshly manufactured by degradation of high-molecular-weight HA with bovine testis-derived hyaluronidase PH20. Twenty patients in this study had nonhealing wounds and wound-related pain for more than 3 months. Freshly produced HA35 was locally injected into healthy skin immediately surrounding chronic wounds once a day for 10 days. Wound-associated pain and the degree of wound healing were evaluated. The injection of HA35 relieved the pain associated with chronic wounds in 24 hours. HA35 treatment significantly promoted the healing of chronic wounds, including expanded fresh granulation tissue on the wounds; reduced darkness or redness, dryness, and damaged areas on the surface of the skin surrounding the wounds; and decreased the size of the wound area. It can be concluded that the topical injection of tissue-permeable HA35 around chronic wounds has great potential to promote wound healing.

Keywords: 35 kDa hyaluronan fragment HA35, chronic wound, wound healing, tissue permeability

Procedia PDF Downloads 86

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 304

Authors: Asma Ahmed Aljohani, Mohammed Orif

Abstract:

The concentration of polycyclic aromatic hydrocarbons (PAH) in clam (A. glabrata) was examined in samples collected from Alseef Beach, 30 km south of Jeddah city. Gas chromatography-mass spectrometry (GC-MS) was used to analyse the 14 PAHs. The concentration of total PAHs was found to range from 11.521 to 40.149 ng/gdw with a mean concentration of 21.857 ng/gdw, which is lower compared to similar studies. The lower molecular weight PAHs with three rings comprised 18.14% of the total PAH concentrations in the clams, while the high molecular weight PAHs with four rings, five rings, and six rings account for 81.86%. Diagnostic ratios for PAH source distinction suggested pyrogenic or anthropogenic sources.

Keywords: bivalves, biomonitoring, hydrocarbons, PAHs

Procedia PDF Downloads 62

Authors: Esra Ipekci, Murad Aydin Sanda

Abstract:

The flora of Bozdağ (Konya) and its surroundings were investigated between 2003 and 2005 years; 700 herbarium specimens belonging to 482 taxa, 257 genera and 62 families were collected and identified from the area. The families which have the most taxa in research area are Asteraceae 67 (14.0%), Fabaceae 60 (12.6%), Lamiaceae 57 (11.9%), Brassicaceae 34 (7.1%), Poaceae 30 (6.3%), Rosaceae 24 (5.0%), Caryophyllaceae 23 (4.8%), Liliaceae 19 (4.0%), Boraginaceae 17 (3.6%), Apiaceae 13 (2.7%). The research area is in the district of Konya and is in the B4 square according to the Grid System. The phytogeographic elements are represented in the study area as follows; Mediterranean 72 (14.9%), Irano-Turanian 91 (18.9%), Euro-Siberian 21 (4.3%). The phytogeographic regions of 273 (56.6%) taxa are either multi regional or unknown. The number of endemic taxa is 79 (16.3%).

Keywords: Sizma, Bozdağ, Flora, Konya, Turkey

Procedia PDF Downloads 518

Authors: Kefi Rahmadio, Filipus Armando Ginting, Richard Nainggolan

Abstract:

This research shows the formation of the West Buru Basin and the potential utilization of this West Buru Basin as a geothermal potential. The research area is West Buru Island which is part of the West Buru Basin. The island is located in Maluku Province, with its capital city named Namlea. The island is divided into 10 districts, namely District Kepalamadan, Airbuaya District, Wapelau District, Namlea District, Waeapo District, Batabual District, Namrole District, Waesama District, Leksula District, and Ambalau District. The formation in this basin is Permian-Quarter. They start from the Formation Ghegan, Dalan Formation, Mefa Formation, Kuma Formation, Waeken Formation, Wakatin Formation, Ftau Formation and Leko Formation. These formations are composing this West Buru Basin. Determination of prospect area in the geothermal area with preliminary investigation stage through observation of manifestation, topographic shape and structure are found around prospect area. This is done because there is no data of earth that support the determination of prospect area more accurately. In Waepo area, electric power generated based on field observation and structural analysis, geothermal area of ​Waeapo was approximately 6 km², with reference to the SNI 'Classification of Geothermal Potential' (No.03-5012-1999), an area of ​​1 km² is assumed to be 12.5 MWe. The speculative potential of this area is (Q) = 6 x 12.5 MWe = 75 MWe. In the Bata Bual area, the geothermal prospect projected 4 km², the speculative potential of the Bata Bual area is worth (Q) = 4 x 12.5 MWe = 50 MWe. In Kepala Madan area, based on the estimation of manifestation area, there is a wide area of ​​prospect in Kepala Madan area about 4 km². The geothermal energy potential of the speculative level in Kepala Madan district is (Q) = 4 x 12.5 MWe = 50 MWe. These three areas are the largest geothermal potential on the island of West Buru. From the above research, it can be concluded that there is potential in West Buru Island. Further exploration is needed to find greater potential. Therefore, researchers want to explain the geothermal potential contained in the West Buru Basin, within the scope of West Buru Island. This potential can be utilized for the community of West Buru Island.

Keywords: West Buru basin, West Buru island, potential, Waepo, Bata Bual, Kepala Madan

Procedia PDF Downloads 193

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 296

Authors: Pham-Thi Huong, Byeong-Kyu Lee, Chi-Hyeon Lee, JiTae Kim

Abstract:

This study analyzed the removal of p-nitrophenol from wastewater using Fe-nano zeolite synthesized. The basic physical-chemical properties of Fe-nano zeolite was determined by X-ray diffraction (XRD), Fourier transform infrared (FTIR) spectroscopy. We focus on finding out the optimum conditions in adsorption and desorption processes for removal of p-nitrophenol by using Fe-nano zeolite in wastewater. The optimum pH for p-nitrophenol removal in wastewater was 5.0. Adsorption isotherms were better fitted with the Langmuir isotherm than with the Freundlich with 165.58 mg/g adsorption capacity of p-nitrophenol. These findings support potential of Fe-nano zeolite as an effective adsorbent for p-nitrophenol removal from wastewater.

Keywords: Fe-nano zeolite, adsorption, wastewater, regeneration

Procedia PDF Downloads 279

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 258

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 79

Authors: Sundus Mona, Atif Adnan, Babar Ali, Fareeha Arshad, Allah Rakha

Abstract:

Molecular diversity is the variation in the abundance of species. Forensic entomology is a neglected field in Pakistan. Insects collected from the crime scene should be handled by forensic entomologists who are currently virtually non-existent in Pakistan. Correct identification of insect specimen along with knowledge of their biodiversity can aid in solving many problems related to complicated forensic cases. Inadequate morphological identification and insufficient thermal biological studies limit the entomological utility in Forensic Medicine. Recently molecular identification of entomological evidence has gained attention globally. DNA barcoding is the latest and established method for species identification. Only proper identification can provide a precise estimation of postmortem intervals. Arthropods are known to be the first tourists scavenging on decomposing dead matter. The objective of the proposed study was to identify species by molecular techniques and analyze their phylogenetic importance with barcoded necrophagous insect species of early succession on human cadavers. Based upon this identification, the study outcomes will be the utilization of established DNA bar codes to identify carrion feeding insect species for concordant estimation of post mortem interval. A molecular identification method involving sequencing of a 658bp ‘barcode’ fragment of the mitochondrial cytochrome oxidase subunit 1 (CO1) gene from collected specimens of unknown dipteral species from cadavers of Lahore was evaluated. Nucleotide sequence divergences were calculated using MEGA 7 and Arlequin, and a neighbor-joining phylogenetic tree was generated. Three species were identified, Chrysomya megacephala, Chrysomya saffranea, and Chrysomya rufifacies with low genetic diversity. The fixation index was 0.83992 that suggests a need for further studies to identify and classify forensically relevant insects in Pakistan. There is an exigency demand for further research especially when immature forms of arthropods are recovered from the crime scene.

Keywords: molecular diversity, DNA barcoding, species identification, forensically relevant

Procedia PDF Downloads 118

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 391