Search results for: docking station

Authors: Amna J. Ghith, Khaled Abu Zid, Khairia Youssef, Nasser Saad

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Backgrounds: The multikinase and vascular endothelial growth factor (VEGF) receptor inhibitors interrupt the pathway by which angiogenesis becomes established and promulgated, resulting in the inadequate nourishment of metastatic disease. VEGFR-2 has been the principal target of anti-angiogenic therapies. We disclose the new thieno pyrimidines as inhibitors of VEGFR-2 designed by a molecular modeling approach with increased synergistic activity and decreased side effects. Purpose: 2-substituted thieno pyrimidines are designed and synthesized with anticipated anticancer activity based on its in silico molecular docking study that supports the initial pharmacophoric hypothesis with a same binding mode of interaction at the ATP-binding site of VEGFR-2 (PDB 2QU5) with high docking score. Methods: A series of compounds were designed using discovery studio 4.1/CDOCKER with a rational that mimic the pharmacophoric features present in the reported active compounds that targeted VEGFR-2. An in silico ADMET study was also performed to validate the bioavailability of the newly designed compounds. Results: The Compounds to be synthesized showed interaction energy comparable to or within the range of the benzimidazole inhibitor ligand when docked with VEGFR-2. ADMET study showed comparable results most of the compounds showed absorption within (95-99) zone varying according to different substitutions attached to thieno pyrimidine ring system. Conclusions: A series of 2-subsituted thienopyrimidines are to be synthesized with anticipated anticancer activity and according to docking study structure requirement for the design of VEGFR-2 inhibitors which can act as powerful anticancer agents.

Keywords: docking, discovery studio 4.1/CDOCKER, heterocycles based anticancer agents, 2-subsituted thienopyrimidines

Procedia PDF Downloads 212

Authors: Joo Min Kim, Dongyoun Shin

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The project Future Station (FS) seek for a deeper understanding of metro station. The main idea of the project is enhancing the underground environment by combining new architectural design with IoT technology. This research shows the understanding of the metro environment giving references regarding traditional design approaches and IoT combined space design. Based on the analysis, this research presents design alternatives in two metro stations those are chosen for a testbed. It also presents how the FS platform giving a response to travelers and deliver the benefit to metro operators. In conclusion, the project describes methods to build future metro service and platform that understand traveler’s intentions and giving appropriate services back for enhancing travel experience. It basically used contemporary technology such as smart sensing grid, big data analysis, smart building, and machine learning technology.

Keywords: future station, digital lifestyle experience, sustainable metro, smart metro, smart city

Procedia PDF Downloads 274

Authors: Mehran Fadaeinasab, Alireza Basiri, Yalda Kia, Hamed Karimian, Hapipah Mohd Ali, Vikneswaran Murugaiyah

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Two new, rauvolfine C and 3- methyl-10,11-dimethoxyl-6- methoxycarbonyl- β- carboline, along with five known indole alkaloids, macusine B, vinorine, undulifoline, isoresrpiline and rescinnamine were isolated from the bark of Rauvolfia reflexa. All the compounds showed good to moderate cholinesterase inhibitory activity with IC50 values in the range of 8.06 to 73.23 πM, except rauvolfine C that was inactive against acetylcholinesterase (AChE). Rescinnamine, a dual inhibitor was found to be the most potent inhibitor among the isolated alkaloids against both AChE and butyrylcholinesterase (BChE). Molecular docking revealed that rescinnamine interacted differently on AChE and BChE, by means of hydrophobic interactions and hydrogen bonding.

Keywords: Rauvolfia reflexa, indole alkaloids, acetylcholinesterase, butyrylcholinesterase, molecular docking

Procedia PDF Downloads 556

Authors: Geetakshi Arora, Danish Malhotra

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Diabetic wounds are serious health issues and often fail to heal, leading to limb amputation that makes the life of the patient miserable. Delayed wound healing has been characterized by an increase in matrix metalloproteinase-9 (MMP-9). Thus research throughout the world has been going on to develop selective MMP-9 inhibitors for aiding diabetic wound healing. Bioactive constituents from natural sources always served as potential leads in drug development with high rates of success. Considering the need for novel selective MMP-9 inhibitors and the importance of natural bioactive compounds in drug development, we have screened a library of bioactive constituents from plant sources that were effective in diabetic wound healing on human MMP-9 (hMMP-9) using molecular docking studies. Screened constituents are ranked according to their dock score, ∆G value (binding affinity), and Ligand efficiency evaluated from FleXX docking and Hyde scoring modules available with drug designing platform LeadIT. Rhamnocitrin showed the highest correlation between dock score, ∆G value (binding affinity), and Ligand efficiency was further explored for binding interactions with hMMP-9. The overall study suggest that Rhamnocitrin is sufficiently decorated with both hydrophilic and hydrophobic substitutions that perfectly block hMMP-9 and act as a potential lead in the design and development of selective hMMP-9 inhibitors.

Keywords: MMP-9, diabetic wound, molecular docking, phytoconstituents

Procedia PDF Downloads 95

Authors: Yue Huang, Yiheng Feng

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Due to the global pressure on climate and energy, many countries are vigorously promoting electric vehicles and building charging (public) charging facilities. Faced with the supply-demand gap of existing electric vehicle charging stations and unreasonable space usage in China, this paper takes the central city of Nanjing as an example, establishes a site selection model through multivariate data integration, conducts multiple linear regression SPSS analysis, gives quantitative site selection results, and provides optimization models and suggestions for charging station layout planning.

Keywords: electric vehicle, charging station, allocation optimization, urban mobility, urban infrastructure, nanjing

Procedia PDF Downloads 59

Authors: A. Miškinytė, A. Dėdelė

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Road traffic is one of the main sources of air pollution in urban areas associated with adverse effects on human health and environment. Nitrogen dioxide (NO2) is considered as traffic-related air pollutant, which concentrations tend to be higher near highways, along busy roads and in city centres and exceedances are mainly observed in air quality monitoring stations located close to traffic. Atmospheric dispersion models can be used to examine emissions from many various sources and to predict the concentration of pollutants emitted from these sources into the atmosphere. The study aim was to compare modelled concentrations of nitrogen dioxide using ADMS-Urban dispersion model with air quality monitoring network in cold and warm seasons in Kaunas city. Modelled average seasonal concentrations of nitrogen dioxide for 2011 year have been verified with automatic air quality monitoring data from two stations in the city. Traffic station is located near high traffic street in industrial district and background station far away from the main sources of nitrogen dioxide pollution. The modelling results showed that the highest nitrogen dioxide concentration was modelled and measured in station located near intensive traffic street, both in cold and warm seasons. Modelled and measured nitrogen dioxide concentration was respectively 25.7 and 25.2 µg/m3 in cold season and 15.5 and 17.7 µg/m3 in warm season. While the lowest modelled and measured NO2 concentration was determined in background monitoring station, respectively 12.2 and 13.3 µg/m3 in cold season and 6.1 and 7.6 µg/m3 in warm season. The difference between monitoring station located near high traffic street and background monitoring station showed that better agreement between modelled and measured NO2 concentration was observed at traffic monitoring station.

Keywords: air pollution, nitrogen dioxide, modelling, ADMS-Urban model

Procedia PDF Downloads 386

Authors: Muhammad Saiful Fadhil Reyhan, Yusnita Rahayu, Fadhel Muhammadsyah

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This paper proposed a design of 16 elements, 8x2 linear fed patch antenna array with 16 ports, for 28 GHz, mm-wave band 5G for base station. The phased array covers along the azimuth plane to provide the coverage to the users in omnidirectional. The proposed antenna is designed RT Duroid 5880 substrate with the overall size of 85x35.6x0.787 mm³. The array is operating from 27.43 GHz to 28.34 GHz with a 910 MHz impedance bandwidth. The gain of the array is 18.3 dB, while the suppression of the side lobes is -1.0 dB. The main lobe direction of the array is 15 deg. The array shows a high array gain throughout the impedance bandwidth with overall of VSWR is below 1.12. The design will be proposed in single element and 16 elements antenna.

Keywords: 5G antenna, 28 GHz, MIMO, omnidirectional, phased array, base station, broadband

Procedia PDF Downloads 222

Authors: Adebisi Adunola Demehin, Wanlaya Thamnarak, Jaruwan Chatwichien, Chatchakorn Eurtivong, Kiattawee Choowongkomon, Somsak Ruchirawat, Nopporn Thasana

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The epidermal growth factor receptor (EGFR) is a transmembrane glycoprotein involved in cellular signalling processes and, its aberrant activity is crucial in the development of many cancers such as lung cancer. Selaginellaceae are fern allies that have long been used in Chinese traditional medicine to treat various cancer types, especially lung cancer. Biflavonoids, the major secondary metabolites in Selaginellaceae, have numerous pharmacological activities, including anti-cancer and anti-inflammatory. For instance, amentoflavone induces a cytotoxic effect in the human NSCLC cell line via the inhibition of PARP-1. However, to the best of our knowledge, there are no studies on biflavonoids as EGFR inhibitors. Thus, this study aims to investigate the EGFR inhibitory activities of biflavonoids isolated from Selaginella siamensis and Selaginella bryopteris. Amentoflavone, tetrahydroamentoflavone, sciadopitysin, robustaflavone, robustaflavone-4-methylether, delicaflavone, and chrysocauloflavone were isolated from the ethyl-acetate extract of the whole plants. The structures were determined using NMR spectroscopy and mass spectrometry. In vitro study was conducted to evaluate their cytotoxicity against A549, HEPG2, and T47D human cancer cell lines using the MTT assay. In addition, a target-based assay was performed to investigate their EGFR inhibitory activity using the kinase inhibition assay. Finally, a molecular docking study was conducted to predict the binding modes of the compounds. Robustaflavone-4-methylether and delicaflavone showed the best cytotoxic activity on all the cell lines with IC50 (µM) values of 18.9 ± 2.1 and 22.7 ± 3.3 on A549, respectively. Of these biflavonoids, delicaflavone showed the most potent EGFR inhibitory activity with an 84% relative inhibition at 0.02 nM using erlotinib as a positive control. Robustaflavone-4-methylether showed a 78% inhibition at 0.15 nM. The docking scores obtained from the molecular docking study correlated with the kinase inhibition assay. Robustaflavone-4-methylether and delicaflavone had a docking score of 72.0 and 86.5, respectively. The inhibitory activity of delicaflavone seemed to be linked with the C2”=C3” and 3-O-4”’ linkage pattern. Thus, this study suggests that the structural features of these compounds could serve as a basis for developing new EGFR-TK inhibitors.

Keywords: anticancer, biflavonoids, EGFR, molecular docking, Selaginellaceae

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Authors: Mohamed Sanad, Noha Hassan

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A low wind-load light-weight broad-band multi-beam base station antenna has been developed. It can generate any required number of beams with the required beamwidths. It can have horizontal and vertical sectorization at the same time. Vertical sectorization doubles the overall number of beams. It will be very valuable in LTE-A and 5G. It can be used to serve vertically split inner and outer cells, which improves system performance. The intersection between the beams of the proposed multi-beam antenna can be controlled by optimizing the design parameters of the antenna. The gain at the points of intersection between the beams, the null filling and the overlap between the beams can all be modified. The proposed multi-beam base station antenna can cover an unlimited number of wireless applications, regardless of their frequency bands. It can simultaneously cover all, current and future, wireless technology generations such as 2G, 3G, 4G (LTE), --- etc. For example, in LTE, it covers the bands 450-470 MHz, 690-960 MHz, 1.4-2.7 GHz and 3.3-3.8 GHz. It has at least 2 ports for each band in each beam for ±45° polarizations. It can include up to 72 ports or even more, which could facilitate any further needed capacity expansions.

Keywords: base station antenna, multi-beam antenna, smart antenna, vertical sectorization

Procedia PDF Downloads 231

Authors: Junie B. Billones, Maria Constancia O. Carrillo, Voltaire G. Organo, Stephani Joy Y. Macalino, Inno A. Emnacen, Jamie Bernadette A. Sy

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One of the major interferences in the Philippines’ tuberculosis control program is the widespread prevalence of Mtb strains that are resistant to known drugs, such as the MDR-TB (Multi Drug Resistant Tuberculosis) and XDR-TB (Extensively Drug Resistant Tuberculosis). Therefore, there is a pressing need to search for novel Mtb drug targets in order to be able to combat these drug resistant strains. The enzyme 7,8-diaminopelargonic acid aminotransferase enzyme, or more commonly known as BioA, is one such ideal target, as it is known that humans do not possess this enzyme. BioA primarily plays a key role in Mtb’s lipid biosynthesis pathway; more specifically in the synthesis of the enzyme cofactor biotin. In this study, structure-based pharmacophore screening, docking, and ADMET evaluation of compounds obtained from the DrugBank chemical database were performed against the MtbBioA enzyme. Results of the screening, docking, ADMET, and TOPKAT calculations revealed that out of the 6,516 compounds in the library, only 7 compounds indicated more favorable binding energies as compared to the enzyme’s known inhibitor, amiclenomycin (ACM), as well as good solubility and toxicity properties. Moreover, out of these 7 compounds, Molecule 6 exhibited the best solubility and toxicity properties. In the future, these lead compounds may then be subjected to bioactivity assays in vitro or in vivo for further evaluation of its therapeutic efficacy.

Keywords: 7, 8-diaminopelargonic acid aminotransferase, BioA, pharmacophore, molecular docking, ADMET, TOPKAT

Procedia PDF Downloads 423

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

Abstract:

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

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

Procedia PDF Downloads 40

Authors: Adedolapo Ayoade, John the Beloved Dada

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This study identified the phytoplankton assemblage of the Dandaru Lake (that received effluents from a zoological garden and hospital) as bioindicators of water quality. Physicochemical parameters including Dissolved Oxygen (DO), biochemical oxygen demand, nitrate, phosphate and heavy metals were also determined. Samples of water and plankton were collected once monthly from April to September, 2015 at five stations (I – V). The mean physicochemical parameters were within the limits of National Environmental Standards and Regulations Enforcement Agency (NESREA) and USEPA except Lead, 0.02 ± 0.08 mg/ L; Manganese, 0.46 ± 1.00 mg/ L and Zinc, 0.05 ± 0.17 mg/ L. Means of DO, alkalinity, and phosphate were significantly different between the stations at p < 0.05. While highest mean DO (6.88 ± 1.34 mg/L) was recorded in station I with less anthropogenic activities, highest phosphate concentration (0.28 ± 0.28 mg/L) occurred in station II, the entry point of wastewater from hospital and zoological garden. The 147 phytoplankton species found in the lake belonged to six classes: Chlorophyceae (50), Euglenophyceae (40), Bacillariophyceae (37), Cyanophyceae (17), Xanthophyceae and Chrysophyceae (3). The order of abundance for phytoplankton was Euglenophyceae (49.77%) > Bacillariophyceae (18.00%) > Cyanophyceae (17.39%) > Chlorophyceae (13.7%) > Xanthophyceae (1.06%) > Chrysophyceae (0.02%). The stations impacted with effluents were dominated by members of Euglenophyceae (Station III, 77.09%; IV, 50.55%) and Cyanophyceae (Station II, 27.7%; V, 32.57%). While station I was dominated by diatoms (57.98%). The species richness recorded was 0.32 – 4.49. Evenness index was highest in station I and least in station III. Generally, pollution tolerant species (Microcystis, Oscillatoria, Scenedesmus, Anabaena, and Euglena) showed greater density in areas impacted by human activities. The phytoplankton assemblage and comparatively low biotic diversity in Dandaru Lake could be attributed to perturbations in the water column that exerted selective effects on the biological assemblage.

Keywords: manmade lake, Nigeria, phytoplankton, water quality

Procedia PDF Downloads 227

Authors: Bo Hyun Kim, Sarng Woo Karng

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In constructing a hydrogen refueling station, minimizing the volume and reducing the number of banks enable lessening the construction cost. This study aims at performing the dynamic simulation on 250 kg/day of a refueling station for light-duty vehicles. The primary compressor boosts hydrogen from a tube trailer of 250 to 480 bar and stores it in a medium-pressure bank. Then, additional compression of hydrogen from 480 to 900 bar is carried out and stored in a high-pressure bank. Economic analysis was conducted considering the amount of electricity consumed by compression corresponding to the volume and the number of banks (cascade system) in charging mode. NIST REFPROP was selected as the equation of state on the ASPEN HYSYS for thermodynamic analysis of the tube-trailer, the compressors, the chillers, and the banks. Compared to a single high-pressure bank system of 3000 L, the volume of the cascade high-pressure banks (bank1: 250 L and bank 2: 1850 L) was reduced by 30%, and the power consumption of the chiller for precooling was also decreased by 16%.

Keywords: light-duty vehicles, economic analysis, cascade system, hydrogen refueling station

Procedia PDF Downloads 68

Authors: Nor Hafizah Anuar, M. Gul Akdeniz

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This paper attempted on emphasize on the station buildings façade elements. Station buildings were essential part of the transportation that reflected the technology. Comparative analysis on architectural styles will also be made between the railway station buildings of Malaysia and any railway station buildings which have similarities. The Malay Peninsula which is strategically situated between the Straits of Malacca and the South China Sea makes it an ideal location for trade. Malacca became an important trading port whereby merchants from around the world stopover to exchange various products. The Portuguese ruled Malacca for 130 years (1511–1641) and for the next century and a half (1641–1824), the Dutch endeavoured to maintain an economic monopoly along the coasts of Malaya. Malacca came permanently under British rule under the Anglo-Dutch Treaty, 1824. Up to Malaysian independence in 1957, Malaya saw a great influx of Chinese and Indian migrants as workers to support its growing industrial needs facilitated by the British. The growing tin ore mining and rubber industry resulted as the reason of the development of the railways as urgency to transport it from one place to another. The existence of railway transportation becomes more significant when the city started to bloom and the British started to build grandeur buildings that have different functions; administrative buildings, town and city halls, railway stations, public works department, courts, and post offices.

Keywords: Malaysia, station building, architectural styles, facade elements

Procedia PDF Downloads 139

Authors: Majid Farsadrooh, Mehran Feizi-Dehnayebi

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Serum albumin is the most abundant protein that is present in the circulatory system of a wide variety of organisms. Although it is a significant macromolecule, it can contribute to osmotic blood pressure and also, plays a superior role in drug disposition and efficiency. Molecular docking simulation can improve in silico drug design and discovery procedures to propound a lead compound and develop it from the discovery step to the clinic. In this study, the molecular docking simulation was applied to select a lead molecule through an investigation of the interaction of the two anticancer drugs (Alitretinoin and Abemaciclib) with Human Serum Albumin (HSA). Then, a series of new compounds (a-e) were suggested using lead molecule modification. Density functional theory (DFT) including MEP map and HOMO-LUMO analysis were used for the newly proposed compounds to predict the reactivity zones on the molecules, stability, and chemical reactivity. DFT calculation illustrated that these new compounds were stable. The estimated binding free energy (ΔG) values for a-e compounds were obtained as -5.78, -5.81, -5.95, -5,98, and -6.11 kcal/mol, respectively. Finally, the pharmaceutical properties and toxicity of these new compounds were estimated through OSIRIS DataWarrior software. The results indicated no risk of tumorigenic, irritant, or reproductive effects and mutagenicity for compounds d and e. As a result, compounds d and e, could be selected for further study as potential therapeutic candidates. Moreover, employing molecular docking simulation with the prediction of pharmaceutical properties helps to discover new potential drug compounds.

Keywords: drug design, anticancer, computational studies, DFT analysis

Procedia PDF Downloads 41

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

Abstract:

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

Keywords: Alzheimer’s disease, molecular docking, Cannabis sativa L., cholinesterase inhibitors, molecular dynamics, ADMET, MM-PBSA

Procedia PDF Downloads 52

Authors: Shazia Mannan, Zunera Khalid, Hammad-Ul-Mubeen

Abstract:

Wingless type Mouse mammary tumor virus (MMTV) Integration site-10B (Wnt10B) is an important member of the Wnt protein family that functions as cellular messenger in paracrine manner. Aberrant Wnt10B activity is the cause of several abnormalities including cancers of breast, cervix, liver, gastric tract, esophagus, pancreas as well as physiological problems like obesity, and osteoporosis. The objective of this study was to determine the possible inhibitors against aberrant expression of Wnt10B in order to prevent and treat the physiological disorders associated with it. Wnt10B3D structure was predicted by using comparative modeling and then analyzed by PROCHECK, Verify3D, and Errat. The model having 84.54% quality value was selected and acylated to satisfy the hydrophobic nature of Wnt10B. For search of inhibitors, virtual screening was performed on Natural Products (NP) database. The compounds were filtered and ligand-based screening was performed using the antagonist for mouse Wnt-3A. This resulted in a library of 272 unique compounds having most potent drug like activities for Wnt-4. Out of the 271 molecules analyzed three small molecules ZINC35442871, ZINC85876388, and ZINC00754234 having activity against Wnt4 abbarent expression were found common through docking experiment of Wnt10B. It is concluded that the three molecules ZINC35442871, ZINC85876388, and ZINC00754234 can be considered as lead compounds for performing further drug designing experiments against aberrant Wnt expressions.

Keywords: Wnt10B inhibitors, comparative computational studies, proto-oncogene, molecular docking

Procedia PDF Downloads 131

Authors: Rich Osaretin Iyagbaye, Michael Osasele Omoigberale, Louis Aiwiegbenegbe Iyagbaye

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Zooplankton communities of Ugbogui River at Ugbogui, Southwest Nigeria were investigated from August 2015 to April 2016. Four stations were studied from upstream to downstream with a distance of about 2 kilometres between each station. A total 10 species were identified; 5 copepods and 5 cladocerans in the following order of dominance: copepod > cladocera. A total zooplankton population of 272 individuals was recorded during the study period. Copepods and cladocera represented the predominant species (76.73% and 23.89% of the total zooplankton community respectively). Copepods and cladocera were dominated by both cycloid (77%) and bosmids (12.13%), respectively. The dominant copepod and Cladocera species were Tropocyclops prasinus and Bosmina longirostris representing 28.68% and 12.13% of the total zooplankton, respectively. The calculated diversity indices indicated that station 1 (1.992) was more diverse followed by station 4 (1.893), while zooplankton species in station 2 (1.4) were least diverse. Species richness was highest and lowest in stations 4 (2.015) and 2 (1.165) respectively. Community composition was similar at both stations 1 and 4, but varies seasonally across the four stations. Higher number and density was found during the wet season with a trend of declining proportion towards the dry months.

Keywords: abundance, diversity, population, species, Ugbogui river, zooplankton

Procedia PDF Downloads 153

Authors: Deepika Saini, Sandeep Jain, Ajay Kumar

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The quinoline scaffold is one of the most widely studied in the discovery of derivatives with various heterocyclic moieties due to its potential antimalarial activities. In the present study, a chalcone series of quinoline derivatives clubbed with pyrazole were synthesized to evaluate their antimalarial property by in vitro schizont maturation inhibition assay against both chloroquine sensitive, 3D7 and chloroquine resistant, RKL9 strain of Plasmodium falciparum. Further, top five compounds were studied for in vivo preclinical study for antimalarial potential against P. berghei in Swiss albino mice. To understand the mechanism of synthesized analogues, they were screened computationally by molecular docking techniques. Compounds were docked into the active site of a protein receptor, Plasmodium falciparum Cysteine Protease Falcipain-2. The compounds were successfully synthesized, and structural confirmation was performed by FTIR, 1H-NMR, mass spectrometry and elemental analysis. In vitro study suggested that the compounds 5b, 5g, 5l, 5s and 5u possessed best antimalarial activity and further tested for in vivo screening. Compound 5u (CH₃ on both rings) with EC₅₀ 0.313 & 0.801 µg/ml against CQ-S & CQ-R strains of P. falciparum respectively and 78.01% suppression of parasitemia. The molecular docking studies of the compounds helped in understanding the mechanism of action against falcipain-2. The present study reveals the binding signatures of the synthesized ligands within the active site of the protein, and it explains the results from in vitro study in their EC₅₀ values and percentage parasitemia.

Keywords: antimalarial activity, chalcone, docking, quinoline

Procedia PDF Downloads 381

Authors: Osung Im, Neha Yadav, Eui Hoon Lee, Joong Hoon Kim

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Artificial Neural Network (ANN) approach is commonly used in lots of fields for forecasting. In water resources engineering, forecast of water level or inflow of reservoir is useful for various kind of purposes. Due to advantages of ANN, many papers were written for inflow prediction in river networks, but in this study, ANN is used in urban sewer networks. The growth of severe rain storm in Korea has increased flood damage severely, and the precipitation distribution is getting more erratic. Therefore, effective pump operation in pump station is an essential task for the reduction in urban area. If real time inflow of pump station reservoir can be predicted, it is possible to operate pump effectively for reducing the flood damage. This study used ANN model for pump station reservoir inflow prediction using upstream sewer depth data. For this study, rainfall events, sewer depth, and inflow into Banpo pump station reservoir between years of 2013-2014 were considered. Feed – Forward Back Propagation (FFBF), Cascade – Forward Back Propagation (CFBP), Elman Back Propagation (EBP) and Nonlinear Autoregressive Exogenous (NARX) were used as ANN model for prediction. A comparison of results with ANN model suggests that ANN is a powerful tool for inflow prediction using the sewer depth data.

Keywords: artificial neural network, forecasting, reservoir inflow, sewer depth

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Authors: Ahmed Bensreti, Mohamed Gouarsha

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This paper presents a review of the pressure surge simulations carried out for Phase III of the Man Made River project in Libya with particular emphasis on the transient generated by simultaneous pump trips at Al Gardabiya Pump Station. The omission of the surge vessel check valve and bypass system on the grounds of cost, ease of design, and construction will result in, as expected, increased surge fluctuations as the damping effect in the form was removed. From the hydraulic and control requirements, it is recommended for Al Gardabiya Pump station that the check valve and check valve bypass be included in the final surge vessel design.

Keywords: computational fluid dynamics, surge vessel design, transient surge analysis, water pipe hydraulics

Procedia PDF Downloads 37

Authors: Amar F. Siddique

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The Guwahati city is one of the fastest growing cities of the north-eastern region of India, situated on the South Bank of the Brahmaputra River falls in the highest seismic zone level V. The city has witnessed many high magnitude earthquakes in the past decades. The Assam earthquake occurred on August 15, 1950, of moment magnitude 8.7 epicentered near Rima, Tibet was one of the major earthquakes which caused a serious structural damage and widespread soil liquefaction in and around the region. Hence the study of ground motion characteristics of Guwahati city is very essential. In this present work 1D equivalent linear ground response analysis (GRA) has been adopted using Deep soil software. The analysis has been done for two typical sites namely, Panbazar and Azara comprising total four boreholes location in Guwahati city of India. GRA of the sites is carried out by using an input motion recorded at Nongpoh station (recorded PGA 0.048g) and Nongstoin station (recorded PGA 0.047g) of 1997 Indo-Burma earthquake. In comparison to motion recorded at Nongpoh, different amplifications of bedrock peak ground acceleration (PGA) are obtained for all the boreholes by the motion recorded at Nongstoin station; although, the Fourier amplitude ratios (FAR) and fundamental frequencies remain almost same. The difference in recorded duration and frequency content of the two motions mainly influence the amplification of motions thus getting different surface PGA and amplification factor keeping a constant bedrock PGA. From the results of response spectra, it is found that at the period of less than 0.2 sec the ground motion recorded at Nongpoh station will give a high spectral acceleration (SA) on the structures than at Nongstoin station. Again for a period greater than 0.2 sec the ground motion recorded at Nongstoin station will give a high SA on the structures than at Nongpoh station.

Keywords: fourier amplitude ratio, ground response analysis, peak ground acceleration, spectral acceleration

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Authors: Hyun-Jun Shin, Jae-Jeong Kim, Hyoung-Kyu Song

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In broadcasting and cellular system, a cooperative scheme is proposed for the improvement of performance of bit error rate. Up to date, the coverage of broadcasting system coexists with the coverage of cellular system. Therefore each user in a cellular coverage is frequently involved in a broadcasting coverage. The proposed cooperative scheme is derived from the shared areas. The users receive signals from both broadcasting base station and cellular base station. The proposed scheme selects a cellular base station of a worse channel to achieve better performance of bit error rate in cooperation. The performance of the proposed scheme is evaluated in fading channel.

Keywords: cooperative communication, diversity, STBC, CDD, channel condition, broadcasting system, cellular system

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Authors: Satya Eswari Jujjavarapu, Swast Dhagat

Abstract:

Contagious diseases enact severe public health problems and have upsetting consequences. The cyclic lipopeptides explained by bacteria Bacillus, Paenibacillus, Pseudomonas, Streptomyces, Serratia, Propionibacterium and fungus Fusarium are very critical in confining the pathogens. As the degree of drug resistance upsurges in unparalleled manner, the perseverance of searching novel cyclic lipopeptides is being professed. The intense study has shown the implication of these bioactive compounds extending beyond antibacterial and antifungal. Lipopeptides, composed of single units of peptide and fatty acyl moiety, show broad spectrum antimicrobial effects. Among the surplus of cyclic lipopeptides, only few have materialized as strong antibiotics. For their functional vigor, polymyxin, daptomycin, surfactin, iturin and bacillomycin have been integrated in mainstream healthcare. In our work daptomycin has been a major part of antimicrobial resource since the past decade. Daptomycin, a cyclic lipopeptide consists of 13-member amino acid with a decanoyl side-chain. This structure of daptomycin confers it the mechanism of action through which it forms pore in the bacterial cell membrane resulting in the death of cell. Daptomycin is produced by Streptococccus roseoporus and acts against Streptococcus pneumonia (PSRP), methicillin-resistant Staphylococcus aureus (MRSA) and vancomycin-resistant enterococci (VRE). The PDB structure and ligands of daptomycin are available online. The molecular docking studies of these ligands with the lipopeptides were performed and their docking score and glide energy were recorded.

Keywords: daptomycin, molecular docking, structure-based drug design, lipopeptide

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Authors: Sihame Amakrane, Zineb Ouahdi, Mohammed Salah, Said Belaaouad

Abstract:

\This research explores the efficacy of novel pyrimidine derivatives on bacterial strains such as Escherichia coli, Staphylococcus aureus, and Myccobacterium tuberculosis, utilizing bending energy calculations. Of the 25 compounds examined, 13 displayed potent activity against all the bacterial strains under study, exhibiting bending energy measurements between -7.4 and -10.7 kcal/mol. The -7.4 kcal/mol value corresponds to the bending energy of the SA12 and SA13 compounds with the 2xct protein (Staphylococcus aureus), whereas the -10.7 kcal/molis linked with the bending energy of SA6 and SA11 compounds with the 6GAV protein (Myccobacterium tuberculosis). Further research will involve a QSAR (Quantitative Structure-Activity Relationship) study aimed at constructing a reliable model to combat the aforementioned bacterial strains and a molecular dynamics study to evaluate the stability of ligand-protein complexes.

Keywords: docking, QSAR, bending energy, e. coli

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Authors: Musthaya Patchanee

Abstract:

This research aimed to study form of traffic distribution and environmental factors of road that affect traffic accidents in Dusit District, only areas responsible of Samsen Police Station. Data used in this analysis is the secondary data of traffic accident case from year 2011. Observed area units are 15 traffic lines that are under responsible of Samsen Police Station. Technique and method used are the Cartographic Method, the Correlation Analysis, and the Multiple Regression Analysis. The results of form of traffic accidents show that, the Samsen Road area had most traffic accidents (24.29%), second was Rachvithi Road (18.10%), third was Sukhothai Road (15.71%), fourth was Rachasrima Road (12.38%), and fifth was Amnuaysongkram Road (7.62%). The result from Dusit District, only areas responsible of Samsen police station, has suggested that the scale of accidents have high positive correlation with statistic significant at level 0.05 and the frequency of travel (r=0.857). Traffic intersection point (r=0.763)and traffic control equipments (r=0.713) are relevant factors respectively. By using the Multiple Regression Analysis, travel frequency is the only one that has considerable influences on traffic accidents in Dusit district only Samsen Police Station area. Also, a factor in frequency of travel can explain the change in traffic accidents scale to 73.40 (R2 = 0.734). By using the Multiple regression summation from analysis was Y ̂=-7.977+0.044X6.

Keywords: form of traffic distribution, environmental factors of road, traffic accidents, Dusit district

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Authors: Bhuvanesh Baniya

Abstract:

Alzheimer disease is illnesses that are responsible for neuronal cell death and resulting in lifelong cognitive problems. Due to their unclear mechanism, there are no effective drugs available for the treatment. For a long time, herbal drugs have been used as a role model in the field of the drug discovery process. Holy basil in the Indian medicinal system (Ayurveda) is used for several neuronal disorders like insomnia and memory loss for decades. This study aims to identify active components of holy basil as potential inhibitors for the treatment of Alzheimer disease. To fulfill this objective, the Network pharmacology approach, gene ontology, pharmacokinetics analysis, molecular docking, and molecular dynamics simulation (MDS) studies were performed. A total of 7 active components in holy basil, 12 predicted neurodegenerative targets of holy basil, and 8063 Alzheimer-related targets were identified from different databases. The network analysis showed that the top ten targets APP, EGFR, MAPK1, ESR1, HSPA4, PRKCD, MAPK3, ABL1, JUN, and GSK3B were found as significant target related to Alzheimer disease. On the basis of gene ontology and topology analysis results, APP was found as a significant target related to Alzheimer’s disease pathways. Further, the molecular docking results to found that various compounds showed the best binding affinities. Further, MDS top results suggested could be used as potential inhibitors against APP protein and could be useful for the treatment of Alzheimer’s disease.

Keywords: holy basil, network pharmacology, neurodegeneration, active phytochemicals, molecular docking and simulation

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Authors: Asmamaw Yehun

Abstract:

The name “TANA” is one of International Geodetic Service (IGS) Global Positioning System (GPS) station which is found in Bahir Dar University in Institute of Land Administration. The station name taken from one of big Lakes in Africa ,Lake Tana. The Institute of Land Administration (ILA) is part of Bahir Dar University, located in the capital of the Amhara National Regional State, Bahir Dar. The institute is the first of its kind in East Africa. The station is installed by cooperation of ILA and Sweden International Development Agency (SIDA) fund support. The Continues Operating Reference Station (CORS) is a network of stations that provide global satellite system navigation data to help three dimensional positioning, meteorology, space, weather, and geophysical applications throughout the globe. TANA station was as CORS since 2013 and sites are independently owned and operated by governments, research and education facilities and others. The data collected by the reference station is downloadable through Internet for post processing purpose by interested parties who carry out GNSS measurements and want to achieve a higher accuracy. We made a first observation on TANA, monitor stations on May 29th 2013. We used Leica 1200 receivers and AX1202GG antennas and made observations from 11:30 until 15:20 for about 3h 50minutes. Processing of data was done in an automatic post processing service CSRS-PPP by Natural Resources Canada (NRCan) . Post processing was done June 27th 2013 so precise ephemeris was used 30 days after observation. We found Latitude (ITRF08): 11 34 08.6573 (dms) / 0.008 (m), Longitude (ITRF08): 37 19 44.7811 (dms) / 0.018 (m) and Ellipsoidal Height (ITRF08): 1850.958 (m) / 0.037 (m). We were compared this result with GAMIT/GLOBK processed data and it was very closed and accurate. TANA station is one of the second IGS station for Ethiopia since 2015 up to now. It provides data for any civilian users, researchers, governmental and nongovernmental users. TANA station is installed with very advanced choke ring antenna and GR25 Leica receiver and also the site is very good for satellite accessibility. In order to test hydrostatic and wet zenith delay for positional data quality, we used GAMIT/GLOBK and we found that TANA station is the most accurate IGS station in East Africa. Due to lower tropospheric zenith and ionospheric delay, TANA and ADIS IGS stations has 2 and 1.9 meters 3D positional accuracy respectively.

Keywords: atmosphere, GNSS, neutral atmosphere, precipitable water vapour

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Authors: Tomasz Frączek, Agata Paneth, Rafał Kamiński, Agnieszka Krakowiak, Piotr Paneth

Abstract:

Azoles are a promising class of the new generation of HIV-1 nonnucleoside reverse transcriptase inhibitors (NNRTIs). From thousands of reported compounds, many possess the same basic structure of an aryl substituted azole ring linked by a thioglycolamide chain with another aromatic ring. To find novel extensions for this primary scaffold, we explored the 5-position substitution of triazole NNRTIs using molecular docking followed by synthesis of selected compounds. We discovered that heterocyclic substituents in 5-position of the triazole ring are detrimental to the inhibitory activity of compounds with 4-membered thioglycolamide linker. This substitution seems to be viable only for compounds with a shorter 2-membered linker such as in derivatives of 4‐benzyl‐3‐(benzyl-sulfanyl)‐5‐(thiophen‐2‐yl)‐4H‐1,2,4‐triazole reported earlier. A new scaffold of 2‐[(4‐benzyl‐5‐methyl‐4H‐1,2,4‐triazol‐3‐yl)sulfanyl]‐N‐phenylacetamide has been identified in this study.

Keywords: docking, molecular modeling, drug design, novel scaffolds

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Authors: Serhat Tüzün, Tufan Demirel

Abstract:

The objective of the present study is to select the most suitable location for a wind power plant station through Choquet integral method. The problem of selecting the location for a wind power station was considered as a multi-criteria decision-making problem. The essential and sub-criteria were specified and location selection was expressed in a hierarchic structure. Among the main criteria taken into account in this paper are wind potential, technical factors, social factors, transportation, and costs. The problem was solved by using different approaches of Choquet integral and the best location for a wind power station was determined. Then, the priority weights obtained from different Choquet integral approaches are compared and commented on.

Keywords: multi-criteria decision making, choquet integral, fuzzy sets, location of a wind power plant

Procedia PDF Downloads 388