Search results for: compound topographic index

Authors: W. P. Hu, J. V. Kumar, Jeffrey J. P. Tsai

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The inhibition of SH2 domain regulated protein-protein interactions is an attractive target for developing an effective chemotherapeutic approach in the treatment of disease. Molecular simulation is a useful tool for developing new drugs and for studying molecular recognition. In this study, we searched potential drug compounds for the inhibition of SH2 domain by performing structural similarity search in PubChem Compound Database. A total of 37 compounds were screened from the database, and then we used the LibDock docking program to evaluate the inhibition effect. The best three compounds (AP22408, CID 71463546 and CID 9917321) were chosen for MD simulations after the LibDock docking. Our results show that the compound CID 9917321 can produce a more stable protein-ligand complex compared to other two currently known inhibitors of Src SH2 domain. The compound CID 9917321 may be useful for the inhibition of SH2 domain based on these computational results. Subsequently experiments are needed to verify the effect of compound CID 9917321 on the SH2 domain in the future studies.

Keywords: nonpeptide inhibitor, Src SH2 domain, LibDock, molecular dynamics simulation

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Authors: Srie Rezeki Nur Endah, Richa Mardianingrum

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Cancer is one of the most feared diseases and is considered the leading cause of death worldwide. Generally, cancer drugs are synthetic drugs with relatively more expensive prices and have harmful side effects, so many people turn to traditional medicine, for example by utilizing herbal medicine. Erythrina poeppigiana is one of the plants that can be used as a medicinal plant containing 10,11-dihidroerisodin compounds that are useful anticancer etnofarmakologi. The purpose of this study was to identify the target of 10,11 dihydroerisodin receptor compound as in silico anticancer candidate. The pure isolate was tested physicochemically by MS (Mass Spectrometry), UV-Vis (Ultraviolet – Visible), IR (Infra Red), 13C-NMR (Carbon-13 Nuclear Magnetic Resonance), 1H-NMR (Hydrogen-1 Nuclear Magnetic Resonance), to obtain the structure of 10,11-dihydroerisodin alkaloid compound then identified to target receptors in silico. From the results of the study, it was found that 10,11-dihydroerisodin compound can work on the Serine / threonine-protein kinase Chk1 receptor that serves as an anti-cancer candidate.

Keywords: anti-cancer, Erythrina poeppigiana, target receptor, 10, 11- dihidroerisodin

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Authors: Rong Guo, Mengshi Huang, Yujing Bai

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With the rapid development of urbanization, the urban population increases and urban sprawl appeared. And these issues led to a sharp deterioration of the ecological environment. So, the urban ecological security evaluation was imminent. The weights identify of index was a key step of the research of ecological security evaluation. The AHP was widely used in the extensive research of weights identify of ecological security index. The characteristics of authority and quantitative can fully reflect the views of relevant experts. On the basis of building the ecological security evaluation index of Harbin, the paper combed and used the basic principle of the AHP, and calculated the weights of Harbin ecological security evaluation index through the process of the expert opinions “summary-feedback-summary”. And lay a foundation of future study of Harbin ecological security index, and guide the quantitative evaluation of Harbin ecological security.

Keywords: AHP, ecological security, evaluation Index, weights identify, harbin

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Authors: O. Z. Jasim

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An accuracy digital map must satisfy the users for two main requirements, first, map must be visually readable and second, all the map elements must be in a good representation. These two requirements hold especially true for map generalization which aims at simplifying the representation of cartographic data. Different scales of maps are very important for any decision in any maps with different scales such as master plan and all the infrastructures maps in civil engineering. Cartographer cannot project the data onto a piece of paper, but he has to worry about its readability. The map layout of any geodatabase is very important, this layout is help to read, analyze or extract information from the map. There are many principles and guidelines of generalization that can be find in the cartographic literature. A manual reduction method for generalization depends on experience of map maker and therefore produces incompatible results. Digital generalization, rooted from conventional cartography, has become an increasing concern in both Geographic Information System (GIS) and mapping fields. This project is intended to review the state of the art of the new technology and help to understand the needs and plans for the implementation of digital generalization capability as well as increase the knowledge of production topographic maps.

Keywords: cartography, digital generalization, mapping, GIS

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Authors: Encarnación Álvarez, Rosa M. García-Fernández, Juan F. Muñoz, Francisco J. Blanco-Encomienda

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The problem of estimating a proportion has important applications in the field of economics, and in general, in many areas such as social sciences. A common application in economics is the estimation of the headcount index. In this paper, we define the general headcount index as a proportion. Furthermore, we introduce a new quantitative method for estimating the headcount index. In particular, we suggest to use the logistic regression estimator for the problem of estimating the headcount index. Assuming a real data set, results derived from Monte Carlo simulation studies indicate that the logistic regression estimator can be more accurate than the traditional estimator of the headcount index.

Keywords: poverty line, poor, risk of poverty, Monte Carlo simulations, sample

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Authors: R. Khenata, T. Djied, R. Ahmed, H. Baltache, S. Bin-Omran, A. Bouhemadou

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We predict structural, phase transition as well as opto-electronic properties of the filled-tetrahedral (Nowotny-Juza) NaZnAs compound in this study. Calculations are carried out by employing the full potential (FP) linearized augmented plane wave (LAPW) plus local orbitals (lo) scheme developed within the structure of density functional theory (DFT). Exchange-correlation energy/potential (EXC/VXC) functional is treated using Perdew-Burke and Ernzerhof (PBE) parameterization for generalized gradient approximation (GGA). In addition to Trans-Blaha (TB) modified Becke-Johnson (mBJ) potential is incorporated to get better precision for optoelectronic properties. Geometry optimization is carried out to obtain the reliable results of the total energy as well as other structural parameters for each phase of NaZnAs compound. Order of the structural transitions as a function of pressure is found as: Cu2Sb type → β → α phase in our study. Our calculated electronic energy band structures for all structural phases at the level of PBE-GGA as well as mBJ potential point out; NaZnAs compound is a direct (Γ–Γ) band gap semiconductor material. However, as compared to PBE-GGA, mBJ potential approximation reproduces higher values of fundamental band gap. Regarding the optical properties, calculations of real and imaginary parts of the dielectric function, refractive index, reflectivity coefficient, absorption coefficient and energy loss-function spectra are performed over a photon energy ranging from 0.0 to 30.0 eV by polarizing incident radiation in parallel to both [100] and [001] crystalline directions.

Keywords: NaZnAs, FP-LAPW+lo, structural properties, phase transition, electronic band-structure, optical properties

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Authors: Lizhou Chen, Abdelhamid Belgaid, Assem Elsayed, Xiaoming Yang

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Compression index is essential in foundation settlement calculation. The traditional method for determining compression index is consolidation test which is expensive and time consuming. Many researchers have used regression methods to develop empirical equations for predicting compression index from soil properties. Based on a large number of compression index data collected from consolidation tests, the accuracy of some popularly empirical equations were assessed. It was found that primary compression index is significantly overestimated in some equations while it is underestimated in others. The sensitivity analyses of soil parameters including water content, liquid limit and void ratio were performed. The results indicate that the compression index obtained from void ratio is most accurate. The ANOVA (analysis of variance) demonstrates that the equations with multiple soil parameters cannot provide better predictions than the equations with single soil parameter. In other words, it is not necessary to develop the relationships between compression index and multiple soil parameters. Meanwhile, it was noted that secondary compression index is approximately 0.7-5.0% of primary compression index with an average of 2.0%. In the end, the proposed prediction equations using power regression technique were provided that can provide more accurate predictions than those from existing equations.

Keywords: compression index, clay, settlement, consolidation, secondary compression index, soil parameter

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Authors: K. Santacruz-Gomez, E. Silva-Campa, S. Álvarez-García, V. Mata-Haro, D. Soto-Puebla, M. Pedroza-Montero

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Blood gamma irradiation is the only available method to prevent transfusion-associated graft versus host disease (TA-GVHD). However, when blood is irradiated, determine blood shelf time is crucial. Non-irradiated blood has a self-time from 21 to 35 days when is preserved with an anticoagulated solution and stored at 4°C. During their storage, red blood cells (RBC) undergo a series of biochemical, biomechanical and molecular changes involving what is known as storage lesion (SL). SL include loss of structural integrity of RBC, a decrease of 2,3-diphosphatidylglyceric acid levels, and an increase of both ion potassium concentration and hemoglobin (Hb). On the other hand, Atomic force Microscopy (AFM) represents a versatile tool for a nano-scale high-resolution topographic analysis in biological systems. In order to evaluate SL in irradiated and non-irradiated blood, RBC topography and morphometric parameters were obtained from an AFM XE-BIO system. Cell viability was followed using flow cytometry. Our results showed that early markers as nanoscale roughness, allow us to evaluate blood quality since another perspective.

Keywords: AFM, blood γ-irradiation, roughness, storage lesion

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

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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

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Authors: Ji-Yuan Lin, Yu-Ming Liou, Yi-Ting Chen, Chen-Syuan Lin

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Soil water index obtained by tank model is now commonly used in soil and sand disaster alarm system in Japan. Comparing with the rainfall trigging index in Taiwan, the tank model is easy to predict the slope water content on large-scale landslide. Therefore, this study aims to estimate the threshold value of large-scale landslide using the soil water index Sixteen typhoons and heavy rainfall events, were selected to establish the, to relationship between landslide event and soil water index. Finally, the proposed threshold values for landslides on country road No.89 are suggested in this study. The study results show that 95% landslide cases occurred in soil water index more than 125mm, and 30% of the more serious slope failure occurred in the soil water index is greater than 250mm. Beside, this study speculates when soil water index more than 250mm and the difference value between second tank and third tank less than -25mm, it leads to large-scale landslide more probably.

Keywords: soil water index, tank model, landslide, threshold values

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Authors: Kaveh Shahi, Helmi Z. M. Shafri, Ebrahim Taherzadeh

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In remote sensing, shadow causes problems in many applications such as change detection and classification. It is caused by objects which are elevated, thus can directly affect the accuracy of information. For these reasons, it is very important to detect shadows particularly in urban high spatial resolution imagery which created a significant problem. This paper focuses on automatic shadow detection based on a new spectral index for multispectral imagery known as Shadow Detection Index (SDI). The new spectral index was tested on different areas of World-View 2 images and the results demonstrated that the new spectral index has a massive potential to extract shadows effectively and automatically.

Keywords: spectral index, shadow detection, remote sensing images, World-View 2

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Authors: Kai-Cheng Hsu, Tzu-Ying Sung, Jinn-Moon Yang

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Colorectal cancer (CRC) is one of the main causes of cancer death in the world. Although several drugs have been developed to treat colorectal cancer, such as Regorafenib and 5-FU, their efficacy is often limited by the development of drug resistance. Therefore, development of new drugs with new scaffolds is necessary to treat CRC. Here, we used site-moiety maps to identify inhibitors against PIM1, LIMK1, SRC, and mTOR, which are often overexpressed in CRC. A site-moiety map represents physicochemical properties and moiety preferences of a binding site through anchors. An anchor contains three elements: (1) conserved interacting residues of a binding pocket; (2) moiety preference of the binding pocket; and (3) the type (e.g., hydrogen-bonding or van der Waals interactions) of interaction between the moieties and the binding pocket. Then, we performed a structure-based virtual screening of ~260,000 compounds and selected compound candidates with high site-moiety map scores for bioassays. Among these candidates, compound 1 and compound 2 inhibited the growth of CRC cells with IC50 values of <10 μM. The experimental result of enzyme-based assays indicated that compound 1 is a dual inhibitor against PIM1 (IC50 6 μM) and LIMK1(IC50 11 μM). Compound 2 was predicted as a SRC inhibitor and will be further validated. The compounds inhibited different protein targets compared to the current drugs. We believe that the compounds provide a starting point to design new drugs for CRC treatment.

Keywords: colorectal cancer, drug discovery, site-moiety map, virtual screening, PIM1, LIMK1

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Authors: Palwinder Singh, Baljit Kaur, Sukhmeet Kaur

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Amongst a library of rationally designed small peptides, (H)Gly-Gly-Phe-Leu(OMe) was identified, reducing prostaglandin production of COX-2 with IC50 60 nM vs. 6000 nM for COX-1. The 5 mg Kg-1 dose of this compound rescued albino mice by 80% from capsaicin-induced paw licking and recovered it by 60% from carrageenan-induced inflammation. The mode of action of the compound for targeting COX-2, iNOS, and VGSC was investigated by using substances P, L-arginine, and veratrine, respectively, as the biomarkers. The interactions of the potent compound with COX-2 were supported by the isothermal calorimetry experiments showing Ka 6.10±1.10x104 mol-1 and ΔG -100.3 k J mol-1 in comparison to Ka 0.41x103 ±0.09 mol-1 and ΔG -19.2±0.06 k J mol-1 for COX-1. This compound did not show toxicity up to 2000 mg Kg-1 dose. Furthermore, beyond the conventional mode of working with anti-inflammatory agents through enzyme inhibition, COX-2 was provided with a peptide-based alternate substrate. Proline-centered pentapeptide iso-conformational to arachidonic acid exhibited appreciable selectivity for COX-2 overcoming acetic acid and formalin-induced pain in rats to almost 80% and was treated as a substrate by the enzyme. Hence, we suggest small peptides as highly potent and promising candidates for their further development into an anti-inflammatory drug.

Keywords: small peptides, cyclooxygenase, inflammation, substrate

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Authors: Wheyming Song, Ssu-Ping Lin

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The primary advantage of package-on-package (PoP) packaging is that since it has less volume, it weighs less. But this is also related to its principal drawback, which is warpage. This research investigates how PoP package warpage patterns are affected by assembling process parameters, including substrate temperature, injection speed, injection temperature, and compound forces. We also investigate how warpage patterns are affected by the location of the silicon chip. The methodologies used in this research are design of experiment and warpage simulation via ANSYS. We propose a regression model to predict the warpage value as a function of substrate temperature, injection speed, injection temperature, and compound forces. Our results show that interaction effects exist between substrate temperature and compound forces and between injection speed and injection temperature. Therefore, determining the optimal values for substrate temperature, compound forces, injection speed, and injection temperature cannot be done individually. Also, our results show that the warpage patterns based on the location of silicon chips can be classified into 11 groups, with the largest warpage occurring at the left-most and right-most sides.

Keywords: package-on-package, warpage, design of experiment, simulation

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Authors: Y. Megrous, A. Chouaih, F. Hamzaoui

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The crystal structure of 4-Methyl-7-(salicylideneamino)coumarin C17H13NO3has been determined using X-ray diffraction to establish the configuration and stereochemistry of the molecule. This crystal is characterized by its nolinear activity. 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 in-crystal have been determined in order to understand the nature of inter-and intramolecular charge transfer. The study present the thermal motion and the structural analysis obtained from the least-square refinement on F2,this study has also allowed us to determine the electrostatic potential and therefore locate the electropositive part and the electronegative part in molecular scale of the title compound.

Keywords: electron charge density, net atomic charge, molecular dipole moment, X-ray diffraction

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Authors: Gurleen Kour, Mowkshi Khullar, B. K. Chandan, Parvinder Pal Singh, Kushalava Reddy Yumpalla, Gurunadham Munagala, Ram A. Vishwakarma, Zabeer Ahmed

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New chemotherapeutic compounds against multidrug-resistant Mycobacterium tuberculosis (Mtb) are urgently needed to combat drug resistance in tuberculosis (TB). Apart from in-vitro potency against the target, physiochemical properties and pharmacokinetic properties play an imperative role in the process of drug discovery. We have identified novel nitroimidazole derivatives with potential activity against mycobacterium tuberculosis. One lead candidates, MCD-017, which showed potent activity against H37Rv strain (MIC=0.5µg/ml) and was further evaluated in the process of drug development. Methods: Basic physicochemical parameters like solubility and lipophilicity (LogP) were evaluated. Thermodynamic solubility was determined in PBS buffer (pH 7.4) using LC/MS-MS. The partition coefficient (Log P) of the compound was determined between octanol and phosphate buffered saline (PBS at pH 7.4) at 25°C by the microscale shake flask method. The compound followed Lipinski’s rule of five, which is predictive of good oral bioavailability and was further evaluated for metabolic stability. In-vitro metabolic stability was determined in rat liver microsomes. The hepatotoxicity of the compound was also determined in HepG2 cell line. In vivo pharmacokinetic profile of the compound after oral dosing was also obtained using balb/c mice. Results: The compound exhibited favorable solubility and lipophilicity. The physical and chemical properties of the compound were made use of as the first determination of drug-like properties. The compound obeyed Lipinski’s rule of five, with molecular weight < 500, number of hydrogen bond donors (HBD) < 5 and number of hydrogen bond acceptors(HBA) not more then 10. The log P of the compound was less than 5 and therefore the compound is predictive of exhibiting good absorption and permeation. Pooled rat liver microsomes were prepared from rat liver homogenate for measuring the metabolic stability. 99% of the compound was not metabolized and remained intact. The compound did not exhibit cytoxicity in hepG2 cells upto 40 µg/ml. The compound revealed good pharmacokinetic profile at a dose of 5mg/kg administered orally with a half life (t1/2) of 1.15 hours, Cmax of 642ng/ml, clearance of 4.84 ml/min/kg and a volume of distribution of 8.05 l/kg. Conclusion : The emergence of multi drug resistance (MDR) and extensively drug resistant (XDR) Tuberculosis emphasize the requirement of novel drugs active against tuberculosis. Thus, the need to evaluate physicochemical and pharmacokinetic properties in the early stages of drug discovery is required to reduce the attrition associated with poor drug exposure. In summary, it can be concluded that MCD-017 may be considered a good candidate for further preclinical and clinical evaluations.

Keywords: mycobacterium tuberculosis, pharmacokinetics, physicochemical properties, hepatotoxicity

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Authors: Shittu Akinpelu, Issac Popoola

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The compound NbRhGe has been predicted to be a semiconductor with excellent mechanical properties. It is an indirect band gap material. The potential of NbRhGe for non-volatile data storage via element addition is being studied using the Density Functional Theory (DFT). Preliminary results on the electronic and magnetic properties are suggestive for their application in spintronic.

Keywords: half-metals, Heusler compound, semiconductor, spintronic

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Authors: Samson Davoyan, Ashot Davoyan, Ani Khachatryan

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The indexes (Global Competitiveness Index, Economic Freedom Index, Human Development Index, etc.) developed by different international and non-government organizations in time and space express the quantitative and qualitative features of different fields of various reforms implemented in different countries. The main objective of our research is to develop new methodology that we will use to create integral index based on many indexes and that will include many areas of reforms. To achieve our aim we have used econometric methods (regression model for panel data method). The basis of our methodology is the development of the new integral index based on quantitative assessment of the change of two main parameters: the score of the countries by different indexes and the change of the ranks of countries for following two periods of time. As a result of the usage of methods for analyzes we have defined the indexes that are used to create the new integral index and the scales for each of them. Analyzing quantitatively and qualitatively analysis through the integral index for more than 100 countries for 2009-2014, we have defined comparative efficiency that helps to conclude in which directions countries have implemented reforms more effectively compared to others and in which direction reforms have implemented less efficiently.

Keywords: development, rank, reforms, comparative, index, economic, corruption, social, program

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Authors: Febrina Natalia, Noriyuki Tanaka, Mitsuru Osaki

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Sustainability Index for REDD-plus implementation was constructed to evaluate the sustainability of different communities in 5 villages (Taruna Jaya, Tumbang Nusa, Marang, Terantang, and Seragam Jaya) in Central Kalimantan, Indonesia based on the main objectives of REDD-plus project (reducing emission from deforestation and forest degradation, increasing carbon stock, preserving biodiversity and sustaining forest management). This index was separately composed of 3 different components; (1) ecology, (2) economy, and (3) society. The index of sustainability was determined into four categories; 3,3-4,0 (excellent), 2,5-3,2 (good), 1,8-2,4 (fair), and 1,0-1,7 (poor). Overall, this technique aims to assist all stakeholders and local government in particular in providing information of villages’ sustainability index before implementing REDD-plus project that the assistance and benefits given to villages will be beneficial, effective and efficient.

Keywords: central kalimantan, Indonesia, REDD-plus, sustainability index

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Authors: M. Rose Ntsewa, P. E. Dlamini, V. E. Mbanjwa, R. Chauke

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Land-use change from undisturbed forest to tea plantation may lead to accumulation or loss of soil organic carbon (SOC). So far, the factors controlling the vertical distribution of SOC under the long-term establishment of tea plantation remain poorly understood, especially in oxisols. In this study, we quantified the vertical distribution of SOC under tea plantation compared to adjacent undisturbed forest Oxisols sited at different topographic positions and also determined controlling edaphic factors. SOC was greater in the 30-year-old tea plantation compared to undisturbed forest oxisols and declined with depth across all topographic positions. Most of the SOC was found in the downslope position due to erosion and deposition. In the topsoil, SOC was positively correlated with heavy metals; manganese (r=0.62-0.83; P<0.05) and copper (r=0.45-0.69), effective cation exchange capacity (ECEC) (r=0.72) and mean weight diameter (MWD) (r=0.72-0.73), while in the subsoil SOC was positively correlated with copper (r=0.89-0.92) and zinc (r=0.86), ECEC (r=0.56-0.69) and MWD (r=0.48). These relationships suggest that SOC in the tea plantation, oxisols is chemically stabilized via complexation with heavy metals, and physically stabilized by soil aggregates.

Keywords: oxisols, tea plantation, topography, undisturbed forest

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Authors: H. A. Bentounes, A. Abbad, W. Benstaali

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Using first principles calculations based on the density functional theory and local spin density approximation, we investigate optical properties of GaFeMnN quaternary compound. Results show that optical properties confirm that GaFeMnN can be a good candidate in the design of thin film solar cells in the visible and ultraviolet parts of the spectrum, and a good sensor in the infrared

Keywords: GaN, optical absorption, semi-metallic, dielectric function

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Authors: Sirwan Kamal, Hsein Kew, Hamid Jahromi

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This paper reports results of a study conducted to investigate strength, sorptivity, and permeability under pressure of concrete specimens, cured using a water-based curing compound. The specimens are treated with waterproofing admixtures or surface treatments to enhance performance while exposed to water. Four types of concrete specimens were prepared in the laboratory, Portland cement (CEM I), Portland-fly ash (CEM II/A-V), Blast-furnace cement (CEM III) and Portland-silica fume (CEM II/A-D). Concrete cubes were de-molded three hours after casting, and sprayed with a curing compound. Admixtures were added to the mix during batching, whereas surface treatments were applied on concrete after 28 days. Compressive strength test was carried out to assess the efficiency of curing compound to develop required strength. In addition, sorptivity and permeability tests were conducted to evaluate the performance of treated specimens with respect to water ingress. Results show that strength development in specimens cured with curing compound achieved up to 96% and 90% at 7 and 28 days respectively, compared to cubes cured in water. Moreover, specimens treated with waterproofing admixtures or surface treatments materials characterized by hydrophobic impregnation considerably reduced water penetration compared to untreated control cubes. On the other hand, cubes treated with admixtures or surface treatments materials characterized by crystalline effect were ineffective in reducing water penetration.

Keywords: admixtures, concrete, curing compound, surface treatments

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Authors: Sheraz Gul

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The requirements for progressing a compound to clinical trials is well established and relies on the results from in-vitro and in-vivo animal tests to indicate that it is likely to be safe and efficacious when testing in humans. The typical data package required will include demonstrating compound safety, toxicity, bioavailability, pharmacodynamics (potential effects of the compound on body systems) and pharmacokinetics (how the compound is potentially absorbed, distributed, metabolised and eliminated after dosing in humans). If the desired criteria are met and the compound meets the clinical Candidate criteria and is deemed worthy of further development, a submission to regulatory bodies such as the US Food & Drug Administration for an exploratory Investigational New Drug Study can be made. The purpose of this study is to collect data to establish that the compound will not expose humans to unreasonable risks when used in limited, early-stage clinical studies in patients or normal volunteer subjects (Phase I). These studies are also designed to determine the metabolism and pharmacologic actions of the drug in humans, the side effects associated with increasing doses, and, if possible, to gain early evidence on their effectiveness. In order to reach the above goals, we have developed a pre-clinical high throughput Absorption, Distribution, Metabolism and Excretion–Toxicity (ADME–Toxicity) panel of assays to identify compounds that are likely to meet the Lead and Candidate compound acceptance criteria. This panel includes solubility studies in a range of biological fluids, cell viability studies in cancer and primary cell-lines, mitochondrial toxicity, off-target effects (across the kinase, protease, histone deacetylase, phosphodiesterase and GPCR protein families), CYP450 inhibition (5 different CYP450 enzymes), CYP450 induction, cardio-toxicity (hERG) and gene-toxicity. This panel of assays has been applied to multiple compound series developed in a number of projects delivering Lead and clinical Candidates and examples from these will be presented.

Keywords: absorption, distribution, metabolism and excretion–toxicity , drug discovery, food and drug administration , pharmacodynamics

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Authors: Arunkumar Thirugnanasambantham, Velraj Ramalingam

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An experimental attempt has been made to study the effect of system integration by two different concentrator assisted desalting systems. The compound parabolic concentrator (CPC) and compound conical concentrator (CCC) are used in this research work. Two solar desalination systems, the single slope solar still (SSSS) and pyramid solar still (PSS), have been integrated with a CCC and compound parabolic concentrator-concentric circular tubular solar still (CPC-CCTSS). To study the effect of system integration, a thick cloth prevents the entry of sunlight into the solar still top. Additionally, the concentrator assisted desalting systems are equipped with phase change material (PCM) for enhancement. In CCC-SSSS, PCM has been filled inside copper balls and placed on the SSSS basin. The PCM is loaded in the specially designed circular trough of the tubular solar still. Here, the used concentrators and distillers are not the same. Two methodologies are followed here to produce the fresh water even while the distillers are blocked from the sunlight. They are (1) thermosyphon effect in CCC-SSSS and (2) waste heat recovery from CPC-CCTSS. The results showed that the productivity of CCC-SSSS, CCC-SSSS with PCM and CCC-SSSS (PCM) top cover shaded were found as 2680 ml / m² / day, 3240 ml / m² / day, and 1646 ml / m² / day. Similarly, the productivity of the CPC-CCTSS-PSS, CPC-CCTSS (PCM)-PSS and CPC-CCTSS (PCM)-PSS top cover shaded were found as 7160 ml / m² / day, 7346 ml / m² / day, and ml / m² / day. The productivity of the CCC-SSSS and CPC-CCTSS-PSS is examined, and conclusions are drawn such as the solar radiation blocked distillers productivity did not drop to zero.

Keywords: compound conical concentrator, compound parabolic concentrator, desalination, system integration

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Authors: Asep Sukohar, Ramadhan Triyandi, Muhammad Iqbal, Sahidin, Suharyani

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Introduction: Resveratrol is a class of bioactive chemicals found in melinjo, which has a wide range of biological actions. The purpose of this study is to determine the linarin content of the melinjo fraksi by using preparative-high-performance liquid chromatography (prep-HPLC). Method: Extraction used the soxhletation method with 96% ethanol solvent. Fractionation used ethyl acetate and ethanol in a ratio of 1:1. Tracing of linarin compound used prep-HPLC with a mobile phase ratio of distilled water: methanol (55: 45, v/v). The presence of linarin was detected using a wavelength of 215 nm. Fourier Transform Infrared (FTIR) was used to identify the functional groups of compound. Result: The retention time required to elute the ethyl acetate fraction was 2.601 minutes. Compound separation identification using Fourier Transform Infrared Spectroscopy - Quest Attenuated Total Reflectance (FTIR - QATR) has a similarity value range with standards from 0 to 1000. The elution results of the ethyl acetate fraction have similar values with the standard compounds linarin (668), resveratrol (578), and catechin (455). Conclusion: Tracing for active compound in the ethyl acetate fraction of Gnetum Gnemon L. using prep-HPLC showed a strong suspicion of the presence of linarin compound.

Keywords: Gnetum gnemon L., linarin, prep-HPLC, fraction ethyl acetate

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Authors: Hind O. Osman, Tilal Elsaman, Bashir A. Yousef, Esraa Elhadi, Aimun A. E. Ahmed, Eyman Mohamed Eltayib, Malik Suliman Mohamed, Magdi Awadalla Mohamed

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Epilepsy is the most common neurological condition and cause of substantial morbidity and mortality. In the present study, the molecular hybridization tool was adopted to obtain six Schiff bases of isatin and adamantane-1-carbohydrazide (18–23). Then, their anticonvulsant activity was evaluated using a pentylenetetrazole- (PTZ-) induced seizure model using phenobarbitone as a positive control. Our findings showed that compounds 18–23 provided significant protection against PTZ-induced seizure, and maximum activities were associated with compound 23. Moreover, all investigated compounds increased the latency of induced convulsion and reduced the duration of epilepsy, with compound 23 being the best. Interestingly, most of the synthesized molecules showed a reduction in neurological symptoms and severity of the seizure. Molecular docking studies suggest GABA-A receptor as a potential target, and in silico ADME screening revealed that the pharmaceutical properties of compound 23 are within the specified limit. Thus, compound 23 was identified as a promising candidate that warrants further drug discovery processes.

Keywords: isatin and adamantane, anticonvulsant activity, PTZ-induced seizure, molecular docking

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Authors: Ehsan Abshirini

Abstract:

Rivers as one of the most important topographic factors have played a strategic role not only on the appearance of cities but they also affect the structure and morphology of cities. In this paper author intends to find out how a city in its physical network interacts with a river flowing inside. The pilot study is Angers, a city in western France, in which it is influenced by the Maine River. To this purpose space syntax method integrating with GIS is used to extract the properties of physical form of cities in terms of global and local integration value, accessibility and choice value. Simulating the state of absence of river in this city and comparing the result to the current state of city according to the effect of river on the morphology of areas located in different banks of river is also part of interest in this paper. The results show that although a river is not comparable to the city based on size and the area occupied by, it has a significant effect on the form of the city in both global and local properties. In addition, this study endorses that tracking the effect of river-cities and their interaction to rivers in a hybrid of space syntax and GIS may lead researchers to improve their interpretation of physical form of these types of cities.

Keywords: river-cities, Physical form, space syntax properties, GIS, topographic factor

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Authors: A. Belay, B. Kebede

Abstract:

The concentration- and temperature-dependent refractive indices of solutions extracted from defective and non-defective coffee beans have been investigated using a He–Ne laser. The refractive index has a linear relationship with the presumed concentration of the coffee solutions in the range of 0.5–3%. Higher and lower values of refractive index were obtained for immature and non-defective coffee beans, respectively. The Refractive index of bean extracts can be successfully used to separate defective from non-defective beans.

Keywords: coffee extract, refractive index, temperature dependence

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Authors: Abdul Jalil M. Khalaf, Esraa M. Kadhim

Abstract:

The Hosoya polynomial of a graph G is a graphical invariant polynomial that its first derivative at x= 1 is equal to the Wiener index and second derivative at x=1 is equal to the Hyper-Wiener index. In this paper we study the Hosoya polynomial of zero-divisor graphs.

Keywords: Hosoya polynomial, wiener index, Hyper-Wiener index, zero-divisor graphs

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Authors: Nima Samie, Batoul Sadat Haerian, Sekaran Muniandy, M. S. Kanthimathi

Abstract:

Colon and breast cancers are categorized as the most prevalent types of cancer worldwide. Recently, the broad clinical application of metal complex compounds has led to the discovery of potential therapeutic drugs. The aim of this study was to evaluate the cytotoxic action of a selected nickel complex compound (NCC) against human colon and breast cancer cells. In this context, we determined the potency of the compound in the induction of apoptosis, cell cycle arrest, and cytoskeleton rearrangement. HT-29, WiDr, CCD-18Co, MCF-7 and Hs 190.T cell lines were used to determine the IC50 of the compound using the MTT assay. Analysis of apoptosis was carried out using immunofluorescence, acridine orange/ propidium iodide double staining, Annexin-V-FITC assay, evaluation of the translocation of NF-kB, oxygen radical antioxidant capacity, quenching of reactive oxygen species content , measurement of LDH release, caspase-3/-7, -8 and -9 assays and western blotting. The cell cycle arrest was examined using flowcytometry and gene expression was assessed using qPCR array. Results showed that our nickel complex compound displayed a potent suppressive effect on HT-29, WiDr, MCF-7 and Hs 190.T after 24 h of treatment with IC50 value of 2.02±0.54, 2.13±0.65, 3.76±015 and 3.14±0.45 µM respectively. This cytotoxic effect on normal cells was insignificant. Dipping in the mitochondrial membrane potential and increased release of cytochrome c from the mitochondria indicated induction of the intrinsic apoptosis pathway by the nickel complex compound. Activation of this pathway was further evidenced by significant activation of caspase 9 and 3/7.The nickel complex compound (NCC) was also shown activate the extrinsic pathways of apoptosis by activation of caspase-8 which is linked to the suppression of NF-kB translocation to the nucleus. Cell cycle arrest in the G1 phase and up-regulation of glutathione reductase, based on excessive ROS production were also observed. The results of this study suggest that the nickel complex compound is a potent anti-cancer agent inducing both intrinsic and extrinsic pathways as well as cell cycle arrest in colon and breast cancer cells.

Keywords: nickel complex, apoptosis, cytoskeletal rearrangement, colon cancer, breast cancer

Procedia PDF Downloads 290