Search results for: rainfall derivatives

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

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The subject of this paper is to correlate antibacterial behavior of benzimidazole derivatives with their molecular characteristics using chemometric QSAR (Quantitative Structure–Activity Relationships) approach. QSAR analysis has been carried out on the inhibitory activity of benzimidazole derivatives against Staphylococcus aureus. The data were processed by linear least squares (LLS) and artificial neural network (ANN) procedures. The LLS mathematical models have been developed as a calibration models for prediction of the inhibitory activity. The quality of the models was validated by leave one out (LOO) technique and by using external data set. High agreement between experimental and predicted inhibitory acivities indicated the good quality of the derived models. These results are part of the CMST COST Action No. CM1306 "Understanding Movement and Mechanism in Molecular Machines".

Keywords: Antibacterial, benzimidazoles, chemometric, QSAR.

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Authors: G. Vishnu, T. V. Bharat

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Rainfall plays a major role in the stability of natural slopes in tropical and subtropical regions. These slopes usually have high slope angles and are stable during the dry season. The critical rainfall intensity that might trigger a landslide may not be the highest rainfall. In addition to geological discontinuities and anthropogenic factors, water content, suction, and hydraulic conductivity also play a role. A thorough geotechnical investigation with the principles of unsaturated soil mechanics is required to predict the failures in these cases. The study discusses three landslide events that had occurred in residual hills of Guwahati, India. Rainfall data analysis, history image analysis, land use, and slope maps of the region were analyzed and discussed. The landslide occurred on June (24, 26, and 28) 2020, on the respective sites, but the highest rainfall was on June (6 and 17) 2020. The factors that lead to the landslide occurrence is the combination of critical events initiated with rainfall, causing a reduction in suction. The sites consist of a mixture of rocks and soil. The slope failure occurs due to the saturation of the soil layer leading to loss of soil strength resulting in the flow of the entire soil rock mass. The land-use change, construction activities, other human and natural activities that lead to faster disintegration of rock mass may accelerate the landslide events. Landslides in these slopes are inevitable, and the development of an early warning system (EWS) to save human lives and resources is a feasible way. The actual time of failure of a slope can be better predicted by considering all these factors rather than depending solely on the rainfall intensities. An effective EWS is required with less false alarms in these regions by proper instrumentation of slope and appropriate climatic downscaling.

Keywords: early warning system, historic image analysis, slope instrumentation, unsaturated soil mechanics

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Authors: Helmi Temimi

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In this paper, we study the super-convergence properties of the discontinuous Galerkin (DG) method applied to one-dimensional mth-order ordinary differential equations without introducing auxiliary variables. We found that nth−derivative of the DG solution exhibits an optimal O (hp+1−n) convergence rates in the L2-norm when p-degree piecewise polynomials with p≥1 are used. We further found that the odd-derivatives and the even derivatives are super convergent, respectively, at the upwind and downwind endpoints.

Keywords: discontinuous, galerkin, superconvergence, higherorder, error, estimates

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Authors: Andrey Matyukhin

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Russian official statistics have been showing a steady decline in residential real estate prices for several consecutive years. Price risk in real estate markets is thus affecting various groups of economic agents, namely, individuals, construction companies and financial institutions. Potential use of property derivatives might help mitigate adverse consequences of negative price dynamics. Unless a sustainable price indicator is developed, settlement of such instruments imposes constraints on counterparties involved while imposing restrictions on real estate market development. The study addresses geographical and classification heterogeneity in real estate prices by means of variance analysis in various groups of real estate properties. In conclusion, we determine optimal sample structure of representative real estate assets with sufficient level of price homogeneity. The composite price indicator based on the sample would have a higher level of robustness and reliability and hence improving liquidity in the market for property derivatives through underlying standardization. Unlike the majority of existing real estate price indices, calculated on country-wide basis, the optimal indices for Russian market shall be constructed on the city-level.

Keywords: price homogeneity, property derivatives, real estate price index, real estate price risk

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Authors: Messay Mulugeta, Degefa Tolossa

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The purpose of this paper is to scrutinize trends of climate risks in eastern and southeastern parts of Ethiopia. This part of the country appears severely affected by recurrent droughts, erratic rainfall, and increasing temperature condition. Particularly, erratic rains and moisture stresses have been forcibly threatening and shoving the people over many decades coupled with unproductive policy frameworks and weak institutional setups. These menaces have been more severe in dry lowlands where rainfall is more erratic and scarce. Long-term climate data of nine weather stations in eastern and southeastern parts of Ethiopia were obtained from National Meteorological Agency of Ethiopia (NMA). As issues related to climate risks are very intricate, different techniques and indices were applied to deal with the objectives of the study. It is concluded that erratic rainfall, moisture scarcity, and increasing temperature conditions have been the main challenges in eastern and southeastern Ethiopia. In fact, these risks can be eased by putting in place efficient and integrated rural development strategies, environmental rehabilitation plans of action in overworked areas, proper irrigation and water harvesting practices and well thought-out and genuine resettlement schemes.

Keywords: rainfall variability, erratic rains, precipitation concentration index (PCI), climatic pattern, Ethiopia

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Authors: Sherly Shelton, Zhaohui Lin

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In recent decades, the inter-annual variability of summer precipitation over the India and Sri Lanka has intensified significantly with an increased frequency of both abnormally dry and wet summers. Therefore prediction of the inter-annual variability of summer precipitation is crucial and urgent for water management and local agriculture scheduling. However, none of the hypotheses put forward so far could understand the relationship to monsoon variability and related factors that affect to the South West Monsoon (SWM) variability in Sri Lanka. This study focused to identify the spatial and temporal variability of SWM rainfall events from June to September (JJAS) over Sri Lanka and associated trend. The monthly rainfall records covering 1980-2013 over the Sri Lanka are used for 19 stations to investigate long-term trends in SWM rainfall over Sri Lanka. The linear trends of atmospheric variables are calculated to understand the drivers behind the changers described based on the observed precipitation, sea surface temperature and atmospheric reanalysis products data for 34 years (1980–2013). Empirical orthogonal function (EOF) analysis was applied to understand the spatial and temporal behaviour of seasonal SWM rainfall variability and also investigate whether the trend pattern is the dominant mode that explains SWM rainfall variability. The spatial and stations based precipitation over the country showed statistically insignificant decreasing trends except few stations. The first two EOFs of seasonal (JJAS) mean of rainfall explained 52% and 23 % of the total variance and first PC showed positive loadings of the SWM rainfall for the whole landmass while strongest positive lording can be seen in western/ southwestern part of the Sri Lanka. There is a negative correlation (r ≤ -0.3) between SMRI and SST in the Arabian Sea and Central Indian Ocean which indicate that lower temperature in the Arabian Sea and Central Indian Ocean are associated with greater rainfall over the country. This study also shows that consistently warming throughout the Indian Ocean. The result shows that the perceptible water over the county is decreasing with the time which the influence to the reduction of precipitation over the area by weakening drawn draft. In addition, evaporation is getting weaker over the Arabian Sea, Bay of Bengal and Sri Lankan landmass which leads to reduction of moisture availability required for the SWM rainfall over Sri Lanka. At the same time, weakening of the SST gradients between Arabian Sea and Bay of Bengal can deteriorate the monsoon circulation, untimely which diminish SWM over Sri Lanka. The decreasing trends of moisture, moisture transport, zonal wind, moisture divergence with weakening evaporation over Arabian Sea, during the past decade having an aggravating influence on decreasing trends of monsoon rainfall over the Sri Lanka.

Keywords: Arabian Sea, moisture flux convergence, South West Monsoon, Sri Lanka, sea surface temperature

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Authors: Arragaw Alemayehu, Woldeamlak Bewket

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The aim of this study was to understand the influence of current climate variability on crop production in the central highlands of Ethiopia. We used monthly rainfall and temperature data from 132 points each representing a pixel of 10×10 km. The data are reconstructions based on station records and meteorological satellite observations. Production data of the five major crops in the area were collected from the Central Statistical Agency for the period 2004-2013 and for the main cropping season, locally known as Meher. The production data are at the Enumeration Area (EA ) level and hence the best available dataset on crop production. The results show statistically significant decreasing trends in March–May (Belg) rainfall in the area. However, June – September (Kiremt) rainfall showed increasing trends in Efratana Gidim and Menz Gera Meder which the latter is statistically significant. Annual rainfall also showed positive trends in the area except Basona Werana where significant negative trends were observed. On the other hand, maximum and minimum temperatures showed warming trends in the study area. Correlation results have shown that crop production and area of cultivation have positive correlation with rainfall, and negative with temperature. When the trends in crop production are investigated, most crops showed negative trends and below average production was observed. Regression results have shown that rainfall was the most important determinant of crop production in the area. It is concluded that current climate variability has a significant influence on crop production in the area and any unfavorable change in the local climate in the future will have serious implications for household level food security. Efforts to adapt to the ongoing climate change should begin from tackling the current climate variability and take a climate risk management approach.

Keywords: central highlands, climate variability, crop production, Ethiopia, regression, trend

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Authors: Paweł Stączek, Tomasz Plech, Aleksandra Strzelczyk, Katarzyna Dzitko, Monika Wujec, Edyta Kuśmierz, Piotr Paneth, Agata Paneth

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In this contribution, we will describe the inhibitory potency of nine thiosemicarbazide derivatives against bacterial type IIA topoisomerases, their antibacterial profile, and molecular modeling evaluation. We have found that one of the tested compounds, 4-benzoyl-1-(2-methyl-furan-3-ylcarbonyl) thiosemicarbazide, remarkably inhibits the activity of S. aureus DNA gyrase with the IC50 below 5 μM. Besides, this compound displays antibacterial activity on Staphylococcus spp. and E. faecalis at non-cytotoxic concentrations in mammalian cells, with minimal inhibitory concentrations (MICs) values at 25 μg/mL. Based on the enzymatic and molecular modeling studies we propose two factors, i.e. geometry of molecule and hydrophobic/hydrophilic balance as important molecular properties for developing thiosemicarbazide derivatives as potent Staphylococcus aureus DNA gyrase inhibitors.

Keywords: bioactivity, drug design, topoisomerase, molecular modeling

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Authors: Eric Muñoz de la Torre, Julián González Trinidad, Efrén González Ramírez

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Rain varies greatly in its duration, intensity, and spatial coverage, it is important to have sub-daily rainfall data for various applications, including risk prevention. However, the ground measurements are limited by the low and irregular density of rain gauges. An alternative to this problem are the Satellite Precipitation Products (SPPs) that use passive microwave and infrared sensors to estimate rainfall, as IMERG, however, these SPPs have to be validated before their application. The aim of this study is to evaluate the performance of the IMERG: Integrated Multi-satellitE Retrievals for Global Precipitation Measurament final run V06B SPP in a semi-arid region of Mexico, using 4 automatic rain gauges (pluviographs) sub-daily data of October 2019 and June to September 2021, using the Minimum inter-event Time (MIT) criterion to separate unique rain events with a dry period of 10 hrs. for the purpose of evaluating the rainfall properties (depth, duration and intensity). Point to pixel analysis, continuous, categorical, and volumetric statistical metrics were used. Results show that IMERG is capable to estimate the rainfall depth with a slight overestimation but is unable to identify the real duration and intensity of the rain events, showing large overestimations and underestimations, respectively. The study zone presented 80 to 85 % of convective rain events, the rest were stratiform rain events, classified by the depth magnitude variation of IMERG pixels and pluviographs. IMERG showed poorer performance at detecting the first ones but had a good performance at estimating stratiform rain events that are originated by Cold Fronts.

Keywords: IMERG, rainfall, rain gauge, remote sensing, statistical evaluation

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Authors: Guillermo E. Quintero, Edwin G. Perez, Oriel Sanchez, Christian Espinosa-Bustos, Denis Fuentealba, Margarita E. Aliaga

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Bisulfite ion (HSO3-) has been used as a preservative in food, drinks, and medication. However, it is well-known that HSO3- can cause health problems like asthma and allergic reactions in people. Due to the above, the development of analytical methods for detecting this ion has gained great interest. In line with the above, the current use of colorimetric and/or fluorescent probes as a detection technique has acquired great relevance due to their high sensitivity and accuracy. In this context, 2-quinolinone derivatives have been found to possess promising activity as antiviral agents, sensitizers in solar cells, antifungals, antioxidants, and sensors. In particular, 7-(diethylamino)-2-quinolinone derivatives have attracted attention in recent years since their suitable photophysical properties become promising fluorescent probes. In Addition, there is evidence that photophysical properties and reactivity can be affected by the study medium, such as micellar media. Based on the above background, 7-(diethylamino)-2-quinolinone derivatives based chalcone will be able to be incorporated into a cationic micellar environment (Cetyltrimethylammonium bromide, CTAB). Furthermore, the supramolecular control induced by the micellar environment will increase the reactivity of these derivatives towards nucleophilic analytes such as HSO3- (Michael-type addition reaction), leading to the generation of new colorimetric and/or fluorescent probes. In the present study, two derivatives of 7-(diethylamino)-2-quinolinone based chalcone DQD1-2 were synthesized according to the method reported by the literature. These derivatives were structurally characterized by 1H, 13C NMR, and HRMS-ESI. In addition, UV-VIS and fluorescence studies determined absorption bands near 450 nm, emission bands near 600 nm, fluorescence quantum yields near 0.01, and fluorescence lifetimes of 5 ps. In line with the foregoing, these photophysical properties aforementioned were improved in the presence of a cationic micellar medium using CTAB thanks to the formation of adducts presenting association constants of the order of 2,5x105 M-1, increasing the quantum yields to 0.12 and the fluorescence lifetimes corresponding to two lifetimes near to 120 and 400 ps for DQD1 and DQD2. Besides, thanks to the presence of the micellar medium, the reactivity of these derivatives with nucleophilic analytes, such as HSO3-, was increased. This was achieved through kinetic studies, which demonstrated an increase in the bimolecular rate constants in the presence of a micellar medium. Finally, probe DQD1 was chosen as the best sensor since it was assessed to detect HSO3- with excellent results.

Keywords: bisulfite detection, cationic micelle, colorimetric probes, quinolinone derivatives

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Authors: Pinel Sebastien, Bourrin François, De Madron Du Rieu Xavier, Ludwig Wolfgang, Arnau Pedro

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Heavy precipitation constitutes a major meteorological threat in the western Mediterranean. Research has investigated the relationship between the states of the Mediterranean Sea and the atmosphere with the precipitation for short temporal windows. However, at a larger temporal scale, the precursor signals of heavy rainfall in the sea and atmosphere have drawn little attention. Moreover, despite ongoing improvements in numerical weather prediction, the medium-term forecasting of rainfall events remains a difficult task. Here, we aim to investigate the influence of early-spring environmental parameters on the following autumnal heavy precipitations. Hence, we develop a machine learning model to predict extreme autumnal rainfall with a 6-month lead time over the Spanish Catalan coastal area, based on i) the sea pattern (main current-LPC and Sea Surface Temperature-SST) at the mesoscale scale, ii) 4 European weather teleconnection patterns (NAO, WeMo, SCAND, MO) at synoptic scale, and iii) the hydrological regime of the main local river (Rhône River). The accuracy of the developed model classifier is evaluated via statistical analysis based on classification accuracy, logarithmic and confusion matrix by comparing with rainfall estimates from rain gauges and satellite observations (CHIRPS-2.0). Sensitivity tests are carried out by changing the model configuration, such as sea SST, sea LPC, river regime, and synoptic atmosphere configuration. The sensitivity analysis suggests a negligible influence from the hydrological regime, unlike SST, LPC, and specific teleconnection weather patterns. At last, this study illustrates how public datasets can be integrated into a machine learning model for heavy rainfall prediction and can interest local policies for management purposes.

Keywords: extreme hazards, sensitivity analysis, heavy rainfall, machine learning, sea-atmosphere modeling, precipitation forecasting

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Authors: Mohamed El Moctar Abeidi

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The indazole derivatives exhibit a wide spectrum of biological activities. They are known for their anti-tumor, antiplatelet, anti-viral, anti-microbial, anti-inflammatory, anti-leishmania and even anti-spermatogen. As part of our research on the synthesis of a number of heterocycles capable of exhibiting a biological and pharmacological property, due to our ongoing interest in the development of a simple and low-cost procedure for obtaining heterocyclic compounds that may have an interest for medicinal purposes. We present in this work the synthesis of 6-nitro-indazoles derivatives, using two different methods. the first method is the alkylation of Nitroindazole by two different alkylating agents under the conditions of solid/liquid phase transfer catalysis in N, N-dimethylformamide (DMF) in the presence of potassium carbonate (K₂CO₃) as a base, and tetra-n-butylammonium bromide (BTBA) as a catalyst. While the other method is the 1,3-dipolar cycloaddition, in this case, we have undertaken the preparation of bi-heterocyclic containing the 6-nitroindazole associate with group of isoxazoline, isoxazole or 1,2,3-Triazole under normal conditions and, under the catalytic conditions of the click chemistry we were also able to determine the structures without any ambiguity by the ¹H and ¹³C NMR.

Keywords: indazole, 6-nitroindazole, isoxazole, 1, 2, 3-Triazole

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Authors: Shweta Verma

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Background: Epilepsy is a chronic non-communicable central nervous system (CNS) disorder which affects a large population of all ages. Different classes of drugs are used for the treatment of this neurological disorder, but due to augmented drug resistance and side effects, these drugs become incompetent. Therefore, we design the synthesis of ten new derivatives of Phenytoin. The moiety of Phenytoin was hybridized with different phenols by using three step approach. The synthesized molecules were then investigated for different physicochemical parameters, such as Log P values using diverse software programs and to predict the potential to cross the blood-brain barrier. Objective: The Phenytoin derivatives were designed, synthesized, and characterized to meet the structural necessities indispensable for antiepileptic activity. Method: Firstly, the chloroacetylation of the 5,5-diphenyl hydantoin was carried out, and then various substituted phenols were added to it. The synthesized compounds were characterized and evaluated for antianxiety activity by elevated plus maze method and antiepileptic activity by using subcutaneous pentylenetetrazole (scPTZ) and maximal electroshock (MES) models and neurotoxicity. Result: The number of derivatives of 5,5-diphenyl hydantoin was developed and optimized. The number of parameters was optimized which reveal that the compound containing chloro group such as C3 and C6 showed imperative potential when compared with the standard drug Diazepam. Other compounds containing nitro and methyl group were also found to possess activity. Conclusion: It was summarized that the new compounds of 5,5-diphenyl hydantoin derivatives were synthesized. The results of the data show that the compound containing chloro group is more potent for CNS activity. The new compounds have the probability of being optimized further to engender new scaffolds to treat various CNS disorders.

Keywords: phenytoin, parameters, CNS activity, blood-brain barrier, Log P, CNS active

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Authors: Esma Kocaoglu, Oktay Talaz, Huseyin Cavdar, Murat Senturk, Deniz Eki̇nci̇

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Glutathione reductase (GR) is a crucial antioxidant enzyme which is responsible for the maintenance of the antioxidant GSH (glutathione) molecule. Antimalarial effects of some chemical molecules are attributed to their inhibition of GR; thus inhibitors of this enzyme are expected to be promising candidates for the treatment of malaria. In this work, GR inhibitory properties of N-Methylpyrrole derivatives are reported. Firstly, GR was purified by means of affinity chromatography using 2’,5’-ADP-Sepharose 4B as ligand. Enzymatic activity was measured by Beutler’s method. Synthesis of the compounds was approved by thin layer chromatography and column chromatography. Different inhibitor concentrations were used and all compounds were tested in triplicate at each concentration used. It was found that all compounds have better inhibitory activity than the strong GR inhibitor N,N-bis(2-chloroethyl)-N-nitrosourea, especially three molecules, 8m, 8n, and 8q, are the best among them with low micromolar I₅₀ values. Findings of our study indicate that these Schiff base derivatives are strong GR inhibitors which can be used as leads for designation of novel antimalaria candidates.

Keywords: glutathione reductase, antimalaria, inhibitor, enzyme

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Authors: Asaad Y. Shamseldin

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Analytical probabilistic approach is an innovative approach for urban stormwater modeling. It can provide information about the long-term performance of a stormwater management facility without being computationally very demanding. This paper explores the application of the analytical probabilistic approach in New Zealand. The paper presents the results of a case study aimed at development of an objective way of identifying what constitutes a rainfall storm event and the estimation of the corresponding statistical properties of storms using two selected automatic rainfall stations located in the Auckland region in New Zealand. The storm identification and the estimation of the storm statistical properties are regarded as the first step in the development of the analytical probabilistic models. The paper provides a recommendation about the definition of the storm inter-event time to be used in conjunction with the analytical probabilistic approach.

Keywords: hydrology, rainfall storm, storm inter-event time, New Zealand, stormwater management

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Authors: Sanja Podunavac-Kuzmanović, Strahinja Kovačević, Lidija Jevrić, Evgenija Djurendić, Jovana Ajduković

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There are several methods for determination of the lipophilicity of biologically active compounds, however chromatography has been shown as a very suitable method for this purpose. Chromatographic (C18-RP-HPLC) analysis of a series of 24 17-picolyl and 17-picolinylidene androstane derivatives was carried out. The obtained retention indices (logk, methanol (90%) / water (10%)) were correlated with calculated physicochemical and lipophilicity descriptors. The QSRR analysis was carried out applying principal component regression (PCR) and partial least squares regression (PLS). The PCR and PLS model were selected on the basis of the highest variance and the lowest root mean square error of cross-validation. The obtained PCR and PLS model successfully correlate the calculated molecular descriptors with logk parameter indicating the significance of the lipophilicity of compounds in chromatographic process. On the basis of the obtained results it can be concluded that the obtained logk parameters of the analyzed androstane derivatives can be considered as their chromatographic lipophilicity. These results are the part of the project No. 114-451-347/2015-02, financially supported by the Provincial Secretariat for Science and Technological Development of Vojvodina and CMST COST Action CM1105.

Keywords: androstane derivatives, chromatography, molecular structure, principal component regression, partial least squares regression

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Authors: Rajarshi Sharma, Rashidul Alam, Visavino Seleyi, Yuvila Sangtam

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The Intensity-Duration-Frequency (IDF) relationship of rainfall amounts is one of the most commonly used tools in water resources engineering for planning, design and operation of water resources project, or for various engineering projects against design floods. The establishment of such relationships was reported as early as in 1932 (Bernard). Since then many sets of relationships have been constructed for several parts of the globe. The objective of this research is to derive IDF relationship of rainfall for western watershed of Guwahati, Assam. These relationships are useful in the design of urban drainage works, e.g. storm sewers, culverts and other hydraulic structures. In the study, rainfall depth for 10 years viz. 2001 to 2010 has been collected from the Regional Meteorological Centre Borjhar, Guwahati. Firstly, the data has been used to construct the mass curve for duration of more than 7 hours rainfall to calculate the maximum intensity and to form the intensity duration curves. Gumbel’s frequency analysis technique has been used to calculate the probable maximum rainfall intensities for a period of 2 yr, 5 yr, 10 yr, 50 yr, 100 yr from the maximum intensity. Finally, regression analysis has been used to develop the intensity-duration-frequency (IDF) curve. Thus, from the analysis the values for the constants ‘a’,‘b’ &‘c’ have been found out. The values of ‘a’ for which the sum of the squared deviation is minimum has been found out to be 40 and when the corresponding value of ‘c’ and ‘b’ for the minimum squared deviation of ‘a’ are 0.744 and 1981.527 respectively. The results obtained showed that in all the cases the correlation coefficient is very high indicating the goodness of fit of the formulae to estimate IDF curves in the region of interest.

Keywords: intensity-duration-frequency relationship, mass curve, regression analysis, correlation coefficient

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Authors: Zia Ullah, Ruh Ullah

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A research study was conceded in four locations (Swat, Dir, Kakul and Balakot) of Khyber Pakhtunkhwa, to find agro-climatic classes by using aridity index, Growing Degree Days of wheat and maize, crop growth index and Spatio-temporal analysis of rainfall by using long term climatic data (1970-2010). The climatic data used for research was acquired from Pakistan Meteorological Department (PMD) Islamabad, Agriculture Research Institute, Weather Station Peshawar and Tarnab Peshawar. Agro-climatic classes of each location were determined using three criteria mean temperature of the coldest month, mean temperature of the warmest month and aridity index. The agro-climatic classes of Dir, Swat, Kakul and Balakot were classified as Humid, Cold and very Warm (H-K-VW). Average aridity index of wheat for Dir, Swat, Kakul, and Balakot was 2.23, 2.67, 1.94 and 2.34 and for Maize was 1.31, 1.26, 1.97, and 2.83 respectively. The overall and decade-wise trend of GDD of Wheat and Maize was declined in Swat and Kakul while increased in Dir and Balakot.The average maximum CGI (1.26) and (0.73) of Wheat and Maize was observed for Balakot and Dir, while the minimum (1.09) and (0.62) was observed for Swat and Kakul. Spatio-temporal analysis of rainfall shows that the trend has increased in Swat while decreased in Dir, Kakul and Balakot. From the relation between rainfalls with altitude showed that there was an increasing trend between rainfalls with altitude. The maximum average rainfall was in Swat (2703mm) on altitude 2000m while the minimum average rainfall was observed in Kakul (1410mm) on altitude of 1255m.

Keywords: agro-climatic zones, aridity index, GDD, rainfall

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Authors: Taher S. Ababneh, Taghreed M. A. Jazzazi, Tareq M. A. Alshboul

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The inhibiting action against aluminum corrosion by three derivatives of 1,8-bis (benzylideneamino) naphthalene (BN) Schiff base has been investigated by means of DFT quantum chemical calculations at the B3LYP/6-31G(d) level of theory. The derivatives (CBN, NBN and MBN) were prepared from the condensation reaction of 1,8-diaminonaphthalene with substituted benzaldehyde (4-CN, 3-NO₂ and 3,4-(OMe)₂, respectively). Calculations were conducted to study the adsorption of each Schiff base on aluminum surface to evaluate its potential as a corrosion inhibitor. The computational structural features and electronic properties of each derivative such as relative energies and energies of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) have been reported. Thermodynamic functions and quantum chemical parameters such as the hardness of the inhibitor, the softness and the electrophilicity index were calculated to determine the derivative of the highest inhibition efficiency.

Keywords: corrosion, aluminum, DFT calculation, 1, 8-diaminonaphthalene, benzaldehyde

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Authors: Hao-Su Liu, Jun-Qing Lei

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This study introduces the theory of modified particle swarm optimizer and its application in time-domain expressions for bridge self-excited aerodynamic forces. Based on the indicial function expression and the rational function expression in time-domain expression for bridge self-excited aerodynamic forces, the characteristics of the two methods, i.e. the modified particle swarm optimizer and conventional search method, are compared in flutter derivatives’ fitting process. Theoretical analysis and numerical results indicate that adopting whether the indicial function expression or the rational function expression, the fitting flutter derivatives obtained by modified particle swarm optimizer have better goodness of fit with ones obtained from experiment. As to the flutter derivatives which have higher nonlinearity, the self-excited aerodynamic forces, using the flutter derivatives obtained through modified particle swarm optimizer fitting process, are much closer to the ones simulated by the experimental. The modified particle swarm optimizer was used to recognize the parameters of time-domain expressions for flutter derivatives of an actual long-span highway-railway truss bridge with double decks at the wind attack angle of 0°, -3° and +3°. It was found that this method could solve the bounded problems of attenuation coefficient effectively in conventional search method, and had the ability of searching in unboundedly area. Accordingly, this study provides a method for engineering industry to frequently and efficiently obtain the time-domain expressions for bridge self-excited aerodynamic forces.

Keywords: time-domain expressions, bridge self-excited aerodynamic forces, modified particle swarm optimizer, long-span highway-railway truss bridge

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Authors: Zair Mohammed El Amine, Chemouri Hafida, Derbal Habak Hassina

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Organic photovoltaic cells are electronic devices that convert sunlight into electricity. To this end, the number of studies on organic photovoltaic cells (OVCs) is growing, and this trend is expected to continue. Computational studies are still needed to verify and prove the capability of CVOs, specifically the nanometer molecule PCBM, based on successful experimental results. In this paper, we present a theoretical and computational investigation of PCBM and PC71BM derivatives using the DFT method. On this basis, we employ independent and time-dependent density theories. HOMO, LUMO and GAPH-L energies, ionization potentials and electronic affinity are determined and found to be in agreement with experiments. Using DFT theory based on B3LYP and M062X methods with bases 6-31G (d,p) and 6-311G (d), calculations show that the most efficient acceptors are presented in the group of PC71BM derivatives and are in substantial agreement with experiments. The geometries of the structures are optimized by Gaussian 09.

Keywords: PCBM, P3HT, organic cell solar, DFT, TD-DFT

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Authors: Rawhy Ismail

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Applying fractional calculus in the field of electromagnetics shows significant results. The fractionalization of the conventional curl operator leads to having additional solutions to an electromagnetic problem. This work restudies the concept of the fractional curl operator considering fractional time derivatives in Maxwell’s curl equations. In that sense, a general scheme for the wave loss term is introduced and the degree of freedom of the system is affected through imposing the new fractional parameters. The conventional case is recovered by setting all fractional derivatives to unity.

Keywords: curl operator, fractional calculus, fractional curl operators, Maxwell equations

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Authors: Priscila M. Lima, Corine A. P. de Almeida, Muriele R. de Lima, Fernando J. C. Magalhães Filho

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This work characterized the preliminary treatment in WWTPs in the state of Mato Grosso Do Sul (Brazil) and analyzed aspects of operation and maintenance of solid waste retained, and was evaluated the interference of this step in treatment efficiency beyond the relationship between solid waste generation with rainfall and seasonality in the region of each WTPs. The results shown that the standard setting in the preliminary treatment consists of grid along with Sand Trap, followed by Parshall that is used in 94.12% of WWTPs analyzed, and in 5.88% of WWTPs it was added the air-lift to the Sand Trap. Was concluded that the influence of rainfall, flow and seasonality associated with the rate of waste generation in the preliminary treatment, had little relation to the operation and maintenance of the primary treatment. But in some cases, precipitation data showed increased rainfall converging with increased flow and solid waste generation.

Keywords: pretreatment, sewage, solid waste, wastewater

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Authors: Henri Champliaud, Zhengkun Feng, Ngan Van Lê, Javad Gholipour

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In this article, a method is presented to effectively estimate the deformed shape of a thick plate due to line heating. The method uses a fifth order spline interpolation, with up to C3 continuity at specific points to compute the shape of the deformed geometry. First and second order derivatives over a surface are the resulting parameters of a given heating line on a plate. These parameters are determined through experiments and/or finite element simulations. Very accurate kriging models are fitted to real or virtual surfaces to build-up a database of maps. Maps of first and second order derivatives are then applied on numerical plate models to evaluate their evolving shapes through a sequence of heating lines. Adding an optimization process to this approach would allow determining the trajectories of heating lines needed to shape complex geometries, such as Francis turbine blades.

Keywords: deformation, kriging, fifth order spline interpolation, first, second and third order derivatives, C3 continuity, line heating, plate forming, thermal forming

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Authors: Adilson Elias Xavier, Otto Corrêa Rotunno Filho, Paulo Canedo De Magalhães

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This paper addresses the issue of automatic parameter estimation in conceptual rainfall-runoff (CRR) models. Due to threshold structures commonly occurring in CRR models, the associated mathematical optimization problems have the significant characteristic of being strongly non-differentiable. In order to face this enormous task, the resolution method proposed adopts a smoothing strategy using a special C∞ differentiable class function. The final estimation solution is obtained by solving a sequence of differentiable subproblems which gradually approach the original conceptual problem. The use of this technique, called Hyperbolic Smoothing Method (HSM), makes possible the application of the most powerful minimization algorithms, and also allows for the main difficulties presented by the original CRR problem to be overcome. A set of computational experiments is presented for the purpose of illustrating both the reliability and the efficiency of the proposed approach.

Keywords: rainfall-runoff models, automatic calibration, hyperbolic smoothing method

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Authors: W. Mazari, K. Boucherit, Z. Boucherit-Otmani, M. N. Rahmoun, M. Benabdallah

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The hospital or any other establishment of care can be considered as an ecosystem where the patient comes into contact with a frightening microbial universe and a risk to contract infection that is referred to as nosocomial or health care-associated. In these last years, the incidence of these infections has risen sharply. Several microorganisms are the cause of these nosocomial infections and the emergence of resistance of the microbial strains against antibiotics creates a danger to public health. The search for new antimicrobial agents to overcome this problem has produced interesting compounds through chemical synthesis, which plays a very important role in the research and discovery of new drugs. It is in this framework that our study was conducted at our laboratory and it involves evaluating the antibacterial activity of thirteen 2-pyridone derivatives synthesized by two methods, the diffusion disc method and the dilution method against eight Gram negative bacterial strains. The results seem interesting especially for two products that have shown the best activities against Escherichia coli ATCC 25922 and Enterobacter cloacae ATCC 13047 with CMI of 512µg/ml.

Keywords: heterocyclic derivatives, chemical synthesis, antimicrobial activity, biotechnology

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Authors: Nataša Kalajdžija, Strahinja Kovačević, Davor Lončar, Sanja Podunavac Kuzmanović, Lidija Jevrić

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In order to investigate the relationship between retention and structure, a quantitative Structure Retention Relationships (QSRRs) study was applied for the prediction of retention times of a set of 23 secoestrane derivatives in a reversed-phase thin-layer chromatography. After the calculation of molecular descriptors, a suitable set of molecular descriptors was selected by using step-wise multiple linear regressions. Artificial Neural Network (ANN) method was employed to model the nonlinear structure-activity relationships. The ANN technique resulted in 5-6-1 ANN model with the correlation coefficient of 0.98. We found that the following descriptors: Critical pressure, total energy, protease inhibition, distribution coefficient (LogD) and parameter of lipophilicity (miLogP) have a significant effect on the retention times. The prediction results are in very good agreement with the experimental ones. This approach provided a new and effective method for predicting the chromatographic retention index for the secoestrane derivatives investigated.

Keywords: lipophilicity, QSRR, RP TLC retention, secoestranes

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Authors: Nail Nazarov, Vladimir Zobov, Alexandra Vyshtakalyuk, Vyacheslav Semenov, Irina Galyametdinova, Vladimir Reznik

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There have been studied effects of xymedon and six new pyrimidine derivatives, that are close and distant analogs of xymedon, on rats' working capacity in the test 'swimming to failure'. It has been shown that a single administration of the studied compounds did not have a statistically significant effect in the test. In the conditions of multiple intraperitoneal administration of the studied pyrimidine derivatives, the compound L-ascorbate, 1-(2-hydroxyethyl)-4.6-dimethyl-1.2-dihydropyrimidine-2-one had the lowest toxicity and the most pronounced actoprotective effect. Introduction in the dose of 20 mg/kg caused a statistically significant increase 440 % in the duration of swimming of rats on the 14th day of the experiment compared with the control group. Multiple administration of the compound in the conditions of physical load did not affect leucopoiesis but stimulates erythropoiesis resulting in an increase in the number of erythrocytes and a hemoglobin level. The substance introduction under mixed exhausting loads prevented such changes of blood biochemical parameters as reduction of glucose, increased of urea and lactic acid levels, what indicates improvement in the animals' tolerability of loads and an anti-catabolic effect of the compound. Absence of hepato and cardiotoxic effects of the substance has been shown. This work was performed with the financial support of Russian Science Foundation (grant № 14-50-00014).

Keywords: actoprotectors, physical working capacity, pyrimidine derivatives, xymedon

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Authors: Gajanan M. Sonwane

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Nowadays, the entire pharmaceutical industry is facing the challenge of increasing efficiency and innovation. The major hurdles are the growing cost of research and development and a concurrent stagnating number of new chemical entities (NCEs). Hence, the challenge is to select the most druggable targets and to search the equivalent drug-like compounds, which also possess specific pharmacokinetic and toxicological properties that allow them to be developed as drugs. The present research work includes the studies of developing new anticancer heterocycles by using molecular modeling techniques. The heterocycles synthesized through such methodology are much effective as various physicochemical parameters have been already studied and the structure has been optimized for its best fit in the receptor. Hence, on the basis of the literature survey and considering the need to develop newer anticancer agents, new phenazinamine derivatives were designed by subjecting the nucleus to molecular modeling, viz., GQSAR analysis and docking studies. Simultaneously, these designed derivatives were subjected to in silico prediction of biological activity through PASS studies and then in silico toxicity risk assessment studies. In PASS studies, it was found that all the derivatives exhibited a good spectrum of biological activities confirming its anticancer potential. The toxicity risk assessment studies revealed that all the derivatives obey Lipinski’s rule. Amongst these series, compounds 4c, 5b and 6c were found to possess logP and drug-likeness values comparable with the standard Imatinib (used for anticancer activity studies) and also with the standard drug methotrexate (used for antimitotic activity studies). One of the most notable mutations is the threonine to isoleucine mutation at codon 315 (T315I), which is known to be resistant to all currently available TKI. Enzyme assay planned for confirmation of target selective activity.

Keywords: drug design, tyrosine kinases, anticancer, Phenazinamine

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Authors: Shweta Sinha, Mukesh Doble, Manju S. L.

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Pyrazole scaffold is an important group of compound in heterocyclic chemistry and is found to possess numerous uses in chemistry. Pyrazole derivatives are also known to possess important biological activities including antitumor, antimicrobial, antiviral, antifungal, anticancer and anti-inflammatory. Inflammation is associated with pain, allergy and asthma. Leukotrienes are mediators of various inflammatory and allergic disorders. 5-Lipoxygenase (5-LOX) is an important enzyme involved in the biosynthesis of leukotrienes and metabolism of arachidonic acid (AA) and thus targeted for anti-inflammation. In vitro inhibitory activity of pyrazol-3-yl thiazole 4-carboxylic acid derivatives is tested against enzyme 5-LOX. Most of these compounds exhibit good inhibitory activity against this enzyme. Binding mode study of these compounds is determined by computational tool. Further experiments are being done to understand the mechanism of action of these compounds in inhibiting this enzyme. To conclude, these compounds appear to be a promising target in drug design against 5-LOX.

Keywords: inflammation, inhibition, 5-lipoxygenase, pyrazole

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