Search results for: docking station

Authors: Arpit Kumar Shrivastava, Subrat Kumar, Rajani Kanta Mohapatra, Priyadarshi Soumyaranjan Sahu

Abstract:

Computational approaches to predict structure, function and other biological characteristics of proteins are becoming more common in comparison to the traditional methods in drug discovery. Cryptosporidiosis is a major zoonotic diarrheal disease particularly in children, which is caused primarily by Cryptosporidium hominis and Cryptosporidium parvum. Currently, there are no vaccines for cryptosporidiosis and recommended drugs are not effective. With the availability of complete genome sequence of C. hominis, new targets have been recognized for the development of effective and better drugs and/or vaccines. We identified a unique hypothetical epitopic protein in C. hominis genome through BLASTP analysis. A 3D model of the hypothetical protein was generated using I-Tasser server through threading methodology. The quality of the model was validated through Ramachandran plot by PROCHECK server. The functional annotation of the hypothetical protein through DALI server revealed structural similarity with human Transportin 3. Phylogenetic analysis for this hypothetical protein also showed C. hominis hypothetical protein (CUV04613) was the closely related to human transportin 3 protein. The 3D protein model is further subjected to virtual screening study with inhibitors from the Zinc Database by using Dock Blaster software. Docking study reported N-(3-chlorobenzyl) ethane-1,2-diamine as the best inhibitor in terms of docking score. Docking analysis elucidated that Leu 525, Ile 526, Glu 528, Glu 529 are critical residues for ligand–receptor interactions. The molecular dynamic simulation was done to access the reliability of the binding pose of inhibitor and protein complex using GROMACS software at 10ns time point. Trajectories were analyzed at each 2.5 ns time interval, among which, H-bond with LEU-525 and GLY- 530 are significantly present in MD trajectories. Furthermore, antigenic determinants of the protein were determined with the help of DNA Star software. Our study findings showed a great potential in order to provide insights in the development of new drug(s) or vaccine(s) for control as well as prevention of cryptosporidiosis among humans and animals.

Keywords: cryptosporidium hominis, hypothetical protein, molecular docking, molecular dynamics simulation

Procedia PDF Downloads 340

Authors: Rungpansa Noichan, Bart Julien Dewancker

Abstract:

Access to the mass transit system, including rapid elevated and underground transport has become an outstanding issue for many cities. The mass transit access development should focus on behavioral responses of the different passenger groups. Moreover, it should consider about the appearance of intent-oriented action related accessibility that was explored from user’s satisfaction and attitudes related to services quality. This study aims to evaluate mass transit accessibility from passenger’s satisfaction, therefore, understanding the passenger’s attitudes about mass transit accessibility. The study area of this research is Bangkok Mass Transit system (BTS Skytrain) at Saphan Taksin station. 200 passengers at Saphan Taksin station were asked to rate the questionnaires survey that considers accessibility aspects of convenience, safety, feeder connectivity, and other dimensions. The survey was to find out the passenger attitudes and satisfaction for access to the BTS station, and the result shows several factors that influence the passenger choice of using the BTS as a public transportation mode and passenger’s opinion that needs to concern for the development mass transit system and accessibility performance.

Keywords: urban transportation, user satisfaction, accessibility, Bangkok mass transit

Procedia PDF Downloads 236

Authors: Zeyad Abdelmageid, Xianbin Wang

Abstract:

Choosing the operational channel for a WLAN access point (AP) in WLAN networks has been a static channel assignment process initiated by the user during the deployment process of the AP, which fails to cope with the dynamic conditions of the assigned channel at the station side afterward. However, the dramatically growing number of Wi-Fi APs and stations operating in the unlicensed band has led to dynamic, distributed, and often severe interference. This highlights the urgent need for the AP to dynamically select the best overall channel of operation for the basic service set (BSS) by considering the distributed and changing channel conditions at all stations. Consequently, dynamic channel selection algorithms which consider feedback from the station side have been developed. Despite the significant performance improvement, existing channel selection algorithms suffer from very high feedback overhead. Feedback latency from the STAs, due to the high overhead, can cause the eventually selected channel to no longer be optimal for operation due to the dynamic sharing nature of the unlicensed band. This has inspired us to develop our own dynamic channel selection algorithm with reduced overhead through the proposed low-overhead, cluster-based station reporting mechanism. The main idea behind the cluster-based station reporting is the observation that STAs which are very close to each other tend to have very similar channel conditions. Instead of requesting each STA to report on every candidate channel while causing high overhead, the AP divides STAs into clusters then assigns each STA in each cluster one channel to report feedback on. With the proper design of the cluster based reporting, the AP does not lose any information about the channel conditions at the station side while reducing feedback overhead. The simulation results show equal performance and, at times, better performance with a fraction of the overhead. We believe that this algorithm has great potential in designing future dynamic channel selection algorithms with low overhead.

Keywords: channel assignment, Wi-Fi networks, clustering, DBSCAN, overhead

Procedia PDF Downloads 85

Authors: Asif Bilal, Fouzia Tanvir, Sibtain Ahmad

Abstract:

Estrogen receptor alpha, also known as estrogen receptor-1, is highly involved in risk of mammary carcinoma. The objectives of this study were to identify non-synonymous SNPs of estrogen receptor and their association with breast cancer and to identify the chemotherapeutic responses of phytochemicals against it via in-silico study design. For this purpose, different online tools. to identify pathogenic SNPs the tools were SIFT, Polyphen, Polyphen-2, fuNTRp, SNAP2, for finding disease associated SNPs the tools SNP&GO, PhD-SNP, PredictSNP, MAPP, SNAP, MetaSNP, PANTHER, and to check protein stability Mu-Pro, I-Mutant, and CONSURF were used. Post-translational modifications (PTMs) were detected by Musitedeep, Protein secondary structure by SOPMA, protein to protein interaction by STRING, molecular docking by PyRx. Seven SNPs having rsIDs (rs760766066, rs779180038, rs956399300, rs773683317, rs397509428, rs755020320, and rs1131692059) showing mutations on I229T, R243C, Y246H, P336R, Q375H, R394S, and R394H, respectively found to be completely deleterious. The PTMs found were 96 times Glycosylation; 30 times Ubiquitination, a single time Acetylation; and no Hydroxylation and Phosphorylation were found. The protein secondary structure consisted of Alpha helix (Hh) is (28%), Extended strand (Ee) is (21%), Beta turn (Tt) is 7.89% and Random coil (Cc) is (44.11%). Protein-protein interaction analysis revealed that it has strong interaction with Myeloperoxidase, Xanthine dehydrogenase, carboxylesterase 1, Glutathione S-transferase Mu 1, and with estrogen receptors. For molecular docking we used Asiaticoside, Ilekudinuside, Robustoflavone, Irinoticane, Withanolides, and 9-amin0-5 as ligands that extract from phytochemicals and docked with this protein. We found that there was great interaction (from -8.6 to -9.7) of these ligands of phytochemicals at ESR1 wild and two mutants (I229T and R394S). It is concluded that these SNPs found in ESR1 are involved in breast cancer and given phytochemicals are highly helpful against breast cancer as chemotherapeutic agents. Further in vitro and in vivo analysis should be performed to conduct these interactions.

Keywords: breast cancer, ESR1, phytochemicals, molecular docking

Procedia PDF Downloads 40

Authors: Richa Dhingra, Monika, Manav Malhotra, Tilak Raj Bhardwaj, Neelima Dhingra

Abstract:

5-Alpha-reductases (5AR), a membrane bound, NADPH dependent enzyme and convert male hormone testosterone (T) into more potent androgen dihydrotestosterone (DHT). DHT is the required for the development and function of male sex organs, but its overproduction has been found to be associated with physiological conditions like Benign Prostatic Hyperplasia (BPH). Thus the inhibition of 5ARs could be a key target for the treatment of BPH. In present study, 2D and 3D Quantitative Structure Activity Relationship (QSAR) pharmacophore models have been generated for 5AR based on known inhibitory concentration (IC₅₀) values with extensive validations. The four featured 2D pharmacophore based PLS model correlated the topological interactions (–OH group connected with one single bond) (SsOHE-index); semi-empirical (Quadrupole2) and physicochemical descriptors (Mol. wt, Bromines Count, Chlorines Count) with 5AR inhibitory activity, and has the highest correlation coefficient (r² = 0.98, q² =0.84; F = 57.87, pred r² = 0.88). Internal and external validation was carried out using test and proposed set of compounds. The contribution plot of electrostatic field effects and steric interactions generated by 3D-QSAR showed interesting results in terms of internal and external predictability. The well validated 2D Partial Least Squares (PLS) and 3D k-nearest neighbour (kNN) models were used to search novel 5AR inhibitors with different chemical scaffold. To gain more insights into the molecular mechanism of action of these steroidal derivatives, molecular docking and in silico absorption, distribution, metabolism, and excretion (ADME) studies were also performed. Studies have revealed the hydrophobic and hydrogen bonding of the ligand with residues Alanine (ALA) 63A, Threonine (THR) 60A, and Arginine (ARG) 456A of 4AT0 protein at the hinge region. The results of QSAR, molecular docking, in silico ADME studies provide guideline and mechanistic scope for the identification of more potent 5-Alpha-reductase inhibitors (5ARI).

Keywords: 5α-reductase inhibitor, benign prostatic hyperplasia, ligands, molecular docking, QSAR

Procedia PDF Downloads 136

Authors: Neslihan Demirci, Serdar Durdağı

Abstract:

Mycobacterium tuberculosis is still a worldwide disease-causing agent that, according to WHO, led to the death of 1.5 million people from tuberculosis (TB) in 2020. The bacteria reside in macrophages located specifically in the lung. There is a known quadruple drug therapy regimen for TB consisting of isoniazid (INH), rifampin (RIF), pyrazinamide (PZA), and ethambutol (EMB). Over the past 60 years, there have been great contributions to treatment options, such as recently approved delamanid (OPC67683) and bedaquiline (TMC207/R207910), targeting mycolic acid and ATP synthesis, respectively. Also, there are natural compounds that can block the tryptophanyl-tRNA synthetase (TrpRS) enzyme, chuangxinmycin, and indolmycin. Yet, already the drug resistance is reported for those agents. In this study, the newly released TrpRS enzyme structure is investigated for potential inhibitor drugs from already synthesized molecules to help the treatment of resistant cases and to propose an alternative drug for the quadruple drug therapy of tuberculosis. Maestro, Schrodinger is used for docking and molecular dynamic simulations. In-house library containing ~8000 compounds among FDA-approved indole-containing compounds, a total of 57 obtained from the ChemBL were used for both ATP and tryptophan binding pocket docking. Best of indole-containing 57 compounds were subjected to hit expansion and compared later with virtual screening workflow (VSW) results. After docking, VSW was done. Glide-XP docking algorithm was chosen. When compared, VSW alone performed better than the hit expansion module. Best scored compounds were kept for ten ns molecular dynamic simulations by Desmond. Further, 100 ns molecular dynamic simulation was performed for elected molecules according to Z-score. The top three MMGBSA-scored compounds were subjected to steered molecular dynamic (SMD) simulations by Gromacs. While SMD simulations are still being conducted, ponesimod (for multiple sclerosis), vilanterol (β₂ adrenoreceptor agonist), and silodosin (for benign prostatic hyperplasia) were found to have a significant affinity for tuberculosis TrpRS, which is the propulsive force for the urge to expand the research with in vitro studies. Interestingly, top-scored ponesimod has been reported to have a side effect that makes the patient prone to upper respiratory tract infections.

Keywords: drug repurposing, molecular dynamics, tryptophanyl-tRNA synthetase, tuberculosis

Procedia PDF Downloads 86

Authors: Hasan Kalyoncu, Ayşe Güneş

Abstract:

This study was carried on 12 determined stations, on Alara and Karpuz Streams, between January and November 2014. Seasonal samples were taken from the stations to analyze physicochemical parameters and Plecoptera Fauna in the water. The correlation between identified taxa and physicochemical data were tried to determine. As the result of the study, 2088 individuals from Plecoptera fauna were examined, 3 genera and 13 species were identified. The taxa of Brachyptera risi, Capnia bifrons, Dinocras cephalotes, Diura bicaudata, Isogenus nebecula, Isogenus sp., Isoperla grammatica, Leuctra hippopus, Leuctra inermis, Leuctra moselyi, Leuctra sp., Nemoura sp., Perla bipunctata, Perla marginata, Protonemura meyeri and Rhabdiopteryx acuminata were determined. In Alara Stream, the dominant species were; Isogenus nebecula at stations I and IV, Leuctra moselyi at station II, Leuctra hippopus at stations III, V and VI. In Karpuz Stream, Brachyptera risi was the dominant species in all stations. While Leuctra hippopus was the dominant taxon in Alara Stream, in Karpuz Stream it was Brachyptera risi. The highest diversity value was at station III and the lowest was at station VI in Alara Stream and the lowest diversity value was at station VI, while the highest was at station I in Karpuz Stream. In Alara Stream, the most similar stations were I and III, while in Karpuz Stream the highest similarity was determined between stations I and II. As for the evaluation result, the water quality of Alara and Karpuz Streams were determined as at oligosaprobic level.

Keywords: Alara stream, Karpuz stream, plecoptera, water quality

Procedia PDF Downloads 264

Authors: Gajanan M. Sonwane

Abstract:

The computational studies on 2-phenazinamines with their protein targets have been carried out to design compounds with potential anticancer activity. This strategy of designing compounds possessing selectivity over specific tyrosine kinase has been achieved through G-QSAR and molecular docking studies. The objective of this research has been to design newer 2-phenazinamine derivatives as Bcr-Abl tyrosine kinase inhibitors by G-QSAR, molecular docking studies followed by wet-lab studies along with evaluation of their anticancer potential. Computational chemistry was done by using VLife MDS 4.3 and Autodock 4.2 followed by wet-lab experiments for synthesizing 2-phenazinamine derivatives. The chemical structures of ligands in 2D were drawn by employing Chemdraw 2D Ultra 8.0 and were converted into 3D. These were optimized by using a semi-empirical method called MOPAC. The protein structure was retrieved from RCSC protein data bank as a PDB file. The binding interactions of protein and ligands were done by using PYMOL. The molecular properties of the designed compounds were predicted in silico by using Osiris property explorer. The parent compound 2-phenazinamine was synthesized by reduction of 2, 4-dinitro-N-phenyl-benzenamine in the presence of tin chloride followed by cyclization in the presence of nitrobenzene and magnesium sulfate. The derivatization at the amino function of 2-phenazinamine was performed by treating parent compound with various aldehydes in the presence of dicyclohexylcarbodiimide (DCC) and urea to afford 2-(2-chlorophenyl)-3-(phenazine-2-yl) thiazolidine-4-one. Synthesized 39 novel derivatives of 2-phenazinamine and performed antioxidant activity, anti antiproliferative on the bulb of onion and anticancer activity on cell line showing significant competition with marked blockbuster drug imatinib.

Keywords: computer-aided drug design, tyrosin kinases, anticancer, docking

Procedia PDF Downloads 108

Authors: Shinta Ardiana Sari, Dini Puti Angelia

Abstract:

A high number of urban population in Jakarta has been a substantial issue for mobility strategy. Transit Oriented Development (TOD) becomes one of the strategies to improve community livability based on the design of transit place and the system of its context. TOD principle is trying to win over pedestrian motorization habit, makes people would rather transit and travel more than using private vehicle. Train station takes the main role as the catalyst to emerge TOD, in Jakarta this role will be taken by Commuter line and the future MRT. For advancing its development, architectural design perspective is needed to perform evaluation while seeking for the strategies between accessibility transportation modes with convenience and safety for increasing human behavioral intention. This paper discovers design strategy for transit place that appropriates with Jakarta condition use the basic theories of liminal space and transit-oriented development goal. This paper use evidence-based approach with typology method to analyze the present condition of Commuter Line station in Jakarta and precedent of Asian Cities, Tokyo and Seoul, as the secondary sources, and also with numbers of valid questionnaires. Furthermore, the result of this paper aims to the emerging of a transit-oriented community by giving design requirements and suggestion transportation policies preparing for the operational of MRT in the future Jakarta and other similar cities.

Keywords: station design, transit place, transit-oriented development, urban

Procedia PDF Downloads 191

Authors: Sakshi Dhumale, Madhushree C., Amba Shetty

Abstract:

The effect of station density on the geostatistical prediction of groundwater levels is of critical importance to ensure accurate and reliable predictions. Monitoring station density directly impacts the accuracy and reliability of geostatistical predictions by influencing the model's ability to capture localized variations and small-scale features in groundwater levels. This is particularly crucial in regions with complex hydrogeological conditions and significant spatial heterogeneity. Insufficient station density can result in larger prediction uncertainties, as the model may struggle to adequately represent the spatial variability and correlation patterns of the data. On the other hand, an optimal distribution of monitoring stations enables effective coverage of the study area and captures the spatial variability of groundwater levels more comprehensively. In this study, we investigate the effect of station density on the predictive performance of groundwater levels using the geostatistical technique of Ordinary Kriging. The research utilizes groundwater level data collected from 121 observation wells within the semi-arid Berambadi watershed, gathered over a six-year period (2010-2015) from the Indian Institute of Science (IISc), Bengaluru. The dataset is partitioned into seven subsets representing varying sampling densities, ranging from 15% (12 wells) to 100% (121 wells) of the total well network. The results obtained from different monitoring networks are compared against the existing groundwater monitoring network established by the Central Ground Water Board (CGWB). The findings of this study demonstrate that higher station densities significantly enhance the accuracy of geostatistical predictions for groundwater levels. The increased number of monitoring stations enables improved interpolation accuracy and captures finer-scale variations in groundwater levels. These results shed light on the relationship between station density and the geostatistical prediction of groundwater levels, emphasizing the importance of appropriate station densities to ensure accurate and reliable predictions. The insights gained from this study have practical implications for designing and optimizing monitoring networks, facilitating effective groundwater level assessments, and enabling sustainable management of groundwater resources.

Keywords: station density, geostatistical prediction, groundwater levels, monitoring networks, interpolation accuracy, spatial variability

Procedia PDF Downloads 16

Authors: Mohammed Auwal Ibrahim, Aminu Mohammed

Abstract:

Stigmasterol has previously been reported to possess antitrypanosomal activity using in vitro and in vivo models. However, the mechanism of antitrypanosomal activity is yet to be elucidated. In the present study, molecular docking was used to decipher the mode of interaction and binding affinity of stigmasterol to three known antitrypanosomal drug targets viz; adenosine kinase, ornithine decarboxylase and triose phosphate isomerase. Stigmasterol was found to bind to the selected trypanosomal enzymes with minimum binding energy of -4.2, -6.5 and -6.6 kcal/mol for adenosine kinase, ornithine decarboxylase, and triose phosphate isomerase respectively. However, hydrogen bond was not involved in the interaction of stigmasterol with all the three enzymes, but hydrophobic interaction seemed to play a vital role in the binding phenomenon which was predicted to be non-competitive like type of inhibition. It was concluded that binding to the three selected enzymes, especially triose phosphate isomerase, might be involved in the antitrypanosomal activity of stigmasterol but not mediated via a hydrogen bond interaction.

Keywords: antitrypanosomal, in silico, molecular docking, stigmasterol

Procedia PDF Downloads 237

Authors: Abd Alati Ali Abushnaq, Malek Essnni, Abduraouf Eteer

Abstract:

The present study proposes a comprehensive approach to effectively utilize associated gas from the KK remote station, eliminating the practice of flaring and mitigating greenhouse gas (GHG) emissions. The proposed integrated system involves diverting the associated gas via a newly designed pipeline, seamlessly connecting to the existing 12-inch pipeline at the tie-in point. The proposed destination is the low-pressure system at A-100 or 3rd stage, where the associated gas will be channeled towards the NGL (natural gas liquid) plant for processing. To ensure the system's efficacy under varying gas production scenarios, the study employs two industry-standard simulation software packages, Aspen HYSYS and PIPSIM. The simulated results demonstrate the system's ability to handle the projected increase in gas production, reaching up to 38 MMSCFD. This comprehensive analysis ensures the system's robustness and adaptability to future production demands.

Keywords: associated gas, flaring mitigation, GHG emissions, pipeline diversion, NGL plant, KK remote station, production forecasting, Aspen HYSYS, PIPSIM

Procedia PDF Downloads 36

Authors: Kanyapat U. Tapao

Abstract:

The purpose of this study is to analyze the operation strategy strategies and public relations trend for public relations strategies development in public television station in Thailand. This study is a qualitative approach by indent interview from the 6 key informants that are managers of Voice TV and Thairath TV Channel. The results showed that both TV stations have to do research before making a release on the operation strategy policy such as a slogan, segmentation, integrated marketing communication and PR activity and also in term of Public Relations trend are including online media, online content and online training before opening the station and start promoting. By the way, we found the PR strategy for both TV station should be including application on mobile, online content, CRM activity, online banner, special event, and brand ambassador in order to bring a very reliable way.

Keywords: online banner, operation strategy, public relations trend, public relations strategies development

Procedia PDF Downloads 286

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

Abstract:

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

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

Procedia PDF Downloads 239

Authors: P. Kamphikul, P. Krachodnok, R. Wongsan

Abstract:

This paper presents the gain improvement of a sector antenna for mobile phone base station by using the new technique to enhance its gain for microstrip antenna (MSA) array without construction enlargement. The curved woodpile Electromagnetic Band Gap (EBG) has been utilized to improve the gain instead. The advantages of this proposed antenna are reducing the length of MSAs array but providing the higher gain and easy fabrication and installation. Moreover, it provides a fan-shaped radiation pattern, wide in the horizontal direction and relatively narrow in the vertical direction, which appropriate for mobile phone base station. The paper also presents the design procedures of a 1x8 MSAs array associated with U-shaped reflector for decreasing their back and side lobes. The fabricated curved woodpile EBG exhibits bandgap characteristics at 2.1 GHz and is utilized for realizing a resonant cavity of MSAs array. This idea has been verified by both the Computer Simulation Technology (CST) software and experimental results. As the results, the fabricated proposed antenna achieves a high gain of 20.3 dB and the half-power beam widths in the E- and H-plane of 36.8 and 8.7 degrees, respectively. Good qualitative agreement between measured and simulated results of the proposed antenna was obtained.

Keywords: gain improvement, microstrip antenna array, electromagnetic band gap, base station

Procedia PDF Downloads 279

Authors: Rizwan H. Khan, Saima Nusrat

Abstract:

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

Keywords: amyloids, disaggregation, human lysozyme, molecular docking

Procedia PDF Downloads 298

Authors: Mthokozisi Simelane

Abstract:

Background: Malaria remains a life-threatening disease in tropical regions despite the advances in the treatment of this disease, it still remains a significant burden as some parasites have become resistant to the currently available drugs. This has created a necessity for the development of alternative, more efficient antimalarial drugs. Warburgia salutaris is a traditional medicinal plant used in malaria treatment by Zulu traditional healers. Materials and methods: The W. salutaris stem-bark was extracted with dichloromethane and the compound was isolated through column chromatography. The compound was identified and characterized by spectroscopic analysis (1H NMR, 13C NMR, IR and MS) and the structure was also confirmed by x-ray crystallography. The anti-plasmodial activity (in vitro) was studied on NF54 Plasmodium falciparum strain (CQS). Cytotoxicity was measured using the MTT assay on HEK239 and HEPG2 cell lines. Docking of Mukaadial acetate was conducted in AutoDock Vina. Structural modifications were conducted in UCSF Chimera and molecular interactions examined in LigPlot. Results: The compound, Mukaadial Acetate showed appreciable inhibition (IC50 0.44±0.10 µg/ml) of the parasite growth and cytotoxicity activity of 0.124±0.109 and 0.199±0.083 (µg/ml) on HEK293 and HEPG2 cells respectively. Molecular docking revealed that Mukaadial Acetate binds to the purine, pyrophosphate and ribose binding sites of the PfHGXPRT with an optimum binding conformation and forms hydrogen bond, steric and hydrophobic interactions with the residues inhabiting the respective binding sites. Conclusion: It is apparent that W. salutaris contains components (including Mukaadial Acetate) that exhibit antimalarial activity. This study scientifically validates the use of this plant in folk medicine.

Keywords: plasmodium falciparum, molecular docking, antimalarial activity, PfHGXPRT, Warburgia salutaris, mukaadial acetate

Procedia PDF Downloads 180

Authors: Danilo López, Edwin Rivas, Leyla López

Abstract:

This paper presents the development of an algorithm that predicts the arrival of a secondary user (SU) to a base station (BS) in a cognitive network based on infrastructure, requesting a Best Effort (BE) or Real Time (RT) type of service with a determined bandwidth (BW) implementing neural networks. The algorithm dynamically uses a neural network construction technique using the geometric pyramid topology and trains a Multilayer Perceptron Neural Networks (MLPNN) based on the historical arrival of an SU to estimate future applications. This will allow efficiently managing the information in the BS, since it precedes the arrival of the SUs in the stage of selection of the best channel in CRN. As a result, the software application determines the probability of arrival at a future time point and calculates the performance metrics to measure the effectiveness of the predictions made.

Keywords: cognitive radio, base station, best effort, MLPNN, prediction, real time

Procedia PDF Downloads 295

Authors: Edwin O. Clarke, Akintade O. Adeboyejo

Abstract:

Intensive use of pesticides resulted in dispersal of pollutants throughout the globe. This study was carried out to investigate persistent Organochlorine pesticides (POPs) in water, sediment and fin fishes, Schilbes mystus and Hemichromis fasciatus from two different sampling stations along River Ogun between the month of June 2012 and January 2013. The Organochlorine pesticides analyzed include DDT (pp’1,1,1-trichloro-2,2-bis-(4-chlorophenyl) ethane), DDD, DDE (pp1,1-dichloro-2, 2-bis-(4-chlorophenyl) ethylene, HCH (gamma 1,2,3,4,5,6-hexachlorocylohexane, HCB hexachlorobenzene),Dieldrin (1,2,3,4,10,10-hexachloro-6,7-epoxy-1,4,4a,5,6,7,8,8a octahydro- 1,4,5,8 dimethanonaphthalene). The analysis was done using Gas Chromatograph with Electron Capture Detector. In water sample, the result showed that PPDDT, Endrin aldehyde, Endrin ketone concentrations were high in both stations. The mean value of Organochlorine analyzed in water range from Beta BHC (0.50±0.10µg/l) to PP DDT (162.86±0.21µg/l) in Kara sample station and Beta BHC (0.20±0.07µg/l) to Endrin Aldehyde (76.47±0.02µg/l) in Odo-Ogun sample station. The levels of POPs obtained in sediments ranged from 0.40±0.23µg/g (Beta BHC) to 259.90 ± 1.00µg/kg (Endosulfan sulfate) in Kara sample station and 0.64±0.00µg/g (Beta BHC) to 379.77 ±0.15 µg/g (Endosulfan sulfate) in Odo-Ogun sample station. The levels of POPs obtained in fin fish samples ranged from 0.29±0.00µg/g (Delta BHC) to 197.87 ± 0.31µg/g (PP DDT) in Kara sample station and in Odo-Ogun sample station the mean value for fish samples range from 0.29 ± 0.00 µg/g (Delta BHC) to 197.87 ± 0.32 µg/g (PP DDT). The study showed that the accumulation of POPs affect the environment and reduce water quality. The results showed that the concentrations were found to exceed the maximum acceptable concentration of 0.10µg/l value set by the European Union for the protection of freshwater aquatic life and this can be hazardous if the trend is not checked.

Keywords: hazardous, persistent, pesticides, biomes

Procedia PDF Downloads 245

Authors: Farhad Alizadeh, Alireza Faregh Gharamaleki, Mojtaba Jalilzadeh, Houshang Gholami, Ali Akhoundzadeh

Abstract:

This study presented hybrid pre-processing approach along with a conceptual model to enhance the accuracy of river discharge prediction. In order to achieve this goal, Ensemble Empirical Mode Decomposition algorithm (EEMD), Discrete Wavelet Transform (DWT) and Mutual Information (MI) were employed as a hybrid pre-processing approach conjugated to Least Square Support Vector Machine (LSSVM). A conceptual strategy namely multi-station model was developed to forecast the Souris River discharge more accurately. The strategy used herein was capable of covering uncertainties and complexities of river discharge modeling. DWT and EEMD was coupled, and the feature selection was performed for decomposed sub-series using MI to be employed in multi-station model. In the proposed feature selection method, some useless sub-series were omitted to achieve better performance. Results approved efficiency of the proposed DWT-EEMD-MI approach to improve accuracy of multi-station modeling strategies.

Keywords: river stage-discharge process, LSSVM, discrete wavelet transform, Ensemble Empirical Decomposition Mode, multi-station modeling

Procedia PDF Downloads 148

Authors: Sema Şenoğlu, Sevgi Karakuş

Abstract:

Hydrazone scaffold is important to design new drug groups and is found to possess numerous uses in pharmaceutical chemistry. Besides, hydrazone derivatives are also known for biological activities such as anticancer, antimicrobial, antiviral, and antifungal. Hydrazone derivatives are promising anticancer agents because they inhibit cancer proliferation and induce apoptosis. Human carbonic anhydrase IX has a high potential to be an antiproliferative drug target, and targeting this protein is also important for obtaining potential anticancer inhibitors. The protein construct was retrieved as a PDB file from the RCSB protein database. This binding interaction of proteins and ligands was performed using Discovery Studio Visualizer. In vitro inhibitory activity of hydrazone derivatives was tested against enzyme carbonic anhydrase IX on the PyRx programme. Most of these molecules showed remarkable human carbonic anhydrase IX inhibitory activity compared to the acetazolamide. As a result, these compounds appear to be a potential target in drug design against human carbonic anhydrase IX.

Keywords: cancer, carbonic anhydrase IX enzyme, docking, hydrazone

Procedia PDF Downloads 42

Authors: F. Ambreen, A.Naheed

Abstract:

Osteoarthritis (OA) is a degenerative disorder affecting millions of people worldwide. Nitric oxide (NO) was found to play a catabolic role in the development of osteoarthritis. It is a toxic free radical gas generated during the metabolism of L-arginine by the enzyme Nitric oxide synthase (NOS). Inducible Nitric Oxide Synthase (iNOS) is one of the isoform of NOS, and its overexpression leads to the excessive formation of NO that results in pathophysiological joint conditions. Several synthetic anti-inflammatory drugs and inhibitors are present to date, but all showed side effects and complications. Therefore, the pursuit of natural disease-modifying drugs remains a top priority. Curcumin is an active component of turmeric, and the past few decades have witnessed intense research devoted to the antioxidant and anti-inflammatory properties of curcumin. The present study focused on curcumin and its derivatives in the search for new iNOS inhibitors for the treatment of osteoarthritis. We conducted a molecular docking study on curcumin and its four derivatives; cyclocurcumin, tetrahydrocurcumin, demethoxycurcumin and curcumin monoglucoside with iNOS using CLC Drug discovery work bench 3.02. We selected two co-crystallized ligands for this study; tetrahydrobiopterin and N-omega-propyl-L-arginine present in complex with the enzyme iNOS. Results showed the best binding affinity of N-omega-propyl-L-arginine with cyclocurcumin and curcumin monoglucoside that exhibit binding energies of -65.2 kcal/mol and -68 kcal/mol respectively. Whereas with tetrahydrobiopterin, best binding scores of -64.7 kcal/mol and -62.2 kcal/mol were found with tetrahydrocurcumin and demethoxycurcumin respectively. This information could open doors of research for the designing of novel drugs using herbs such as curcumin for the treatment of inflammatory joint diseases.

Keywords: curcumin, iNOS, molecular docking, osteoarthritis

Procedia PDF Downloads 104

Authors: Silumpa Suboonsan, Suwat Pattaramalai

Abstract:

In this paper, the performance of internet usage by using Vertical Handover (VHO) between cellular network and wireless local area network (WLAN) on Silom line Bangkok Mass Transit System (BTS) is evaluated. In the evaluation model, there is the WLAN on every BTS station and there are cellular base stations along the BTS path. The maximum data rates for cellular network are 7.2, 14.4, 42, and 100Mbps and for WLAN are 54, 150, and 300Mbps. The simulation are based on users using internet, watching VDOs and browsing web pages, on the BTS train from first station to the last station (full time usage) and on the BTS train for traveling some number of stations (random time). The results shows that VHO system has throughput a lot more than using only cellular network when the data rate of WLAN is more than one of cellular network. Lastly, the number of watching HD VDO and Full HD VDO is higher on VHO system on both regular time and rush hour of BTS travelling.

Keywords: vertical handover, WLAN, cellular, silom line BTS

Procedia PDF Downloads 443

Authors: Abdulfatah Faraj Aboufayed

Abstract:

Water erosion is the most important problems of the soil in the Jebel Nefusa area located in north west of Libya, therefore erosion station had been established in the Faculty of Veterinary and rainfed agriculture research Station, University of the Jepel Algherbee in Zentan. The length of the station is 72.6 feet, 6 feet width, and the percentage of it's slope is 3%. The station was established to measure the mount of soil eroded and amount of surface water produced during the seasons 95/96 and 96/97 from each rain storms. The Monitoring shows that there was a difference between the two seasons in the number of rainstorms which made differences in the amount of surface runoff water and the amount of soil eroded between the two seasons. Although the slope is low (3%), the soil texture is sandy and the land ploughed twice during each season surface runoff and soil eroded occurred. The average amount of eroded soil was 3792 grams (gr) per season and the average amount of surface runoff water was 410 litter (L) per season. The amount of surface runoff water would be much greater from Jebel Nefusa upland with steep slopes and collecting of them will save a valuable amount of water which lost as a runoff while this area is in desperate of this water. The regression analysis of variance show strong correlation between rainfall depth and the other two depended variable (the amount of surface runoff water and the amount of eroded soil). It shows also strong correlation between amount of surface runoff water and amount of eroded soil.

Keywords: rain, surface runoff water, soil, water erosion, soil erosion

Procedia PDF Downloads 363

Authors: Müjde Erol Genevois, Hatice Kocaman

Abstract:

Growing concerns about the increasing consumption of fossil energy and the improved recognition of environmental protection require sustainable road transportation technology. Electric vehicles (EVs) can contribute to improve environmental sustainability and to solve the energy problem with the right infrastructure. The problem of where to locate electric vehicle charging station can be grouped as decision-making problems because of including many criteria and alternatives that have to be considered simultaneously. The purpose of this paper is to present an integrated AHP and TOPSIS model to rank the optimal sites of EVs charging station in Istanbul, Turkey. Ten different candidate points and three decision criteria are identified. The performances of each candidate points with respect to criteria are obtained according to AHP calculations. These performances are used as an input for TOPSIS method to rank the candidate points. It is obtained accurate and robust results by integrating AHP and TOPSIS methods.

Keywords: electric vehicle charging station (EVCS), AHP, TOPSIS, location selection

Procedia PDF Downloads 286

Authors: Abu Bakr Ahmed Shater

Abstract:

Hypocenters of 250 earthquakes recorded by more than 5 stations from the Egyptian seismic network around the Gulf of Suez were relocated and the seismic stations correction for the P-wave is estimated, using the modified joint hypocenter method determination. Five stations TR1, SHR, GRB, ZAF and ZET have minus signs in the station P-wave travel time corrections and their values are -0.235, -0.366, -0.288, -0.366 and -0.058, respectively. It is possible to assume that, the underground model in this area has a particular characteristic of high velocity structure in which the other stations TR2, RDS, SUZ, HRG and ZNM have positive signs and their values are 0.024, 0.187, 0.314, 0.645 and 0.145, respectively. It is possible to assume that, the underground model in this area has particular characteristic of low velocity structure. The hypocenteral location determined by the Modified joint hypocenter method is more precise than those determined by the other routine work program. This method simultaneously solves the earthquake locations and station corrections. The station corrections reflect, not only the different crustal conditions in the vicinity of the stations, but also the difference between the actual and modeled seismic velocities along each of the earthquake - station ray paths. The stations correction obtained is correlated with the major surface geological features in the study area. As a result of the relocation, the low velocity area appears in the northeastern and southwestern sides of the Gulf of Suez, while the southeastern and northwestern parts are of high velocity area.

Keywords: gulf of Suez, seismicity, relocation of hypocenter, joint hypocenter determination

Procedia PDF Downloads 330

Authors: Naveeda Akhtar Qureshi, Wajiha

Abstract:

Coccidiosis is a protozoan parasitic disease of genus Eimeria. It is an avian infection causing a great economic loss of 3 billion USD per year globally. A number of anticoccidial drugs are in use however many of them have side effects and cost effective. With increase in poultry demand throughout the world there is a need of more drugs and vaccines against coccidiosis. The present study is based upon the use of F. racemosa a medicinal plant to be a potential source of anticoccidial agents. The methanolic leaves extract was fractionated by column and thin layer chromatography and got nineteen fractions. Each fraction different concentrations was evaluated for its anticoccidial properties in an invitro experiment against E. tenella, E. necatrix and E. mitis. The anticoccidial active fractions were further characterized by spectroscopy (UV-Vis, FTIR) and GC-MS analysis. The in silico molecular docking of active fractions identified compounds were carried out. Among all fractions significantly maximum sporulation inhibition efficacy was shown by F-19 (67.11±2.18) followed by F-15 (65.21±1.34) at concentration of 30mg/ml against E. tenella. The significantly highest sporozoites viability inhibition was shown by F-19 (69.23±2.11) followed by F-15 (67.14±1.52) against E. necatrix at concentration 30mg/ml. Anticoccidial active fractions 15 and 19 showed peak spectrum at 207 and 202nm respectively by UV analysis. Their FTIR analysis confirmed the presence of carboxylic acid, amines, phenols, etc. Anticoccidial active compounds like Cyclododecane methanol, oleic acid, Octadecanoic acid, etc were identified by GC-MS analysis. Identified compounds in silico molecular docking study showed that cyclododecane methanol of F-19 and oleic acid of F-15 showed highest binding affinity with target S-Adenosylmethionine synthase. Hence for further authentication in vivo anticoccidial studies are recommended.

Keywords: ficus racemosa, cluster fig, column chromatography, anticoccidial fractions, GC-MS, molecular docking., s-adenosylmethionine synthase

Procedia PDF Downloads 41

Authors: Yehya Abdellatif, Iyad M. Muslih, Azzah Alkhalailah, Abdallah Muslih

Abstract:

Hybrid Optimization Model for Electric Renewable (HOMER) software was utilized to find the optimum design of a hybrid off-Grid system, by choosing the optimal solution depending on the cost analysis of energy based on different capacity shortage percentages. A complete study for the site conditions and load profile was done to optimize the design and implementation of a hybrid off-grid power station. In addition, the solution takes into consecration the ambient temperature effect on the efficiency of the power generation and the economical aspects of selection depending on real market price. From the analysis of the HOMER model results, the optimum hybrid power station was suggested, based on wind speed, and solar conditions. The optimization function objective is to minimize the Net Price Cost (NPC) and the Cost of Energy (COE) with zero and 10 percentage of capacity shortage.

Keywords: energy modeling, HOMER, off-grid system, optimization

Procedia PDF Downloads 541

Authors: Sakshi Piplani, Ajit Kumar

Abstract:

Valproic acid (VPA) is the first synthetic therapeutic agent used to treat epileptic disorders, which account for affecting nearly 1% world population. Teratogenicity caused by VPA has prompted the search for next generation drug with better efficacy and lower side effects. Recent studies have posed HDAC8 as direct target of VPA that causes the teratogenic effect in foetus. We have employed molecular dynamics (MD) and docking simulations to understand the binding mode of VPA and their analogues onto HDAC8. A total of twenty 3D-structures of human HDAC8 isoforms were selected using BLAST-P search against PDB. Multiple sequence alignment was carried out using ClustalW and PDB-3F07 having least missing and mutated regions was selected for study. The missing residues of loop region were constructed using MODELLER and energy was minimized. A set of 216 structural analogues (>90% identity) of VPA were obtained from Pubchem and ZINC database and their energy was optimized with Chemsketch software using 3-D CHARMM-type force field. Four major neurotransmitters (GABAt, SSADH, α-KGDH, GAD) involved in anticonvulsant activity were docked with VPA and its analogues. Out of 216 analogues, 75 were selected on the basis of lower binding energy and inhibition constant as compared to VPA, thus predicted to have anti-convulsant activity. Selected hHDAC8 structure was then subjected to MD Simulation using licenced version YASARA with AMBER99SB force field. The structure was solvated in rectangular box of TIP3P. The simulation was carried out with periodic boundary conditions and electrostatic interactions and treated with Particle mesh Ewald algorithm. pH of system was set to 7.4, temperature 323K and pressure 1atm respectively. Simulation snapshots were stored every 25ps. The MD simulation was carried out for 20ns and pdb file of HDAC8 structure was saved every 2ns. The structures were analysed using castP and UCSF Chimera and most stabilized structure (20ns) was used for docking study. Molecular docking of 75 selected VPA-analogues with PDB-3F07 was performed using AUTODOCK4.2.6. Lamarckian Genetic Algorithm was used to generate conformations of docked ligand and structure. The docking study revealed that VPA and its analogues have more affinity towards ‘hydrophobic active site channel’, due to its hydrophobic properties and allows VPA and their analogues to take part in van der Waal interactions with TYR24, HIS42, VAL41, TYR20, SER138, TRP137 while TRP137 and SER138 showed hydrogen bonding interaction with VPA-analogues. 14 analogues showed better binding affinity than VPA. ADMET SAR server was used to predict the ADMET properties of selected VPA analogues for predicting their druggability. On the basis of ADMET screening, 09 molecules were selected and are being used for in-vivo evaluation using Danio rerio model.

Keywords: HDAC8, docking, molecular dynamics simulation, valproic acid

Procedia PDF Downloads 216

Authors: Hong Su, Qiuju Yan, Wei Du, En Hu, Zhaoyu Yang, Wei Zhang, Yusheng Li, Tao Tang, Wang yang, Shushan Zhao

Abstract:

Osteoarthritis (OA) is a severe chronic inflammatory disease. As the main active component of Astragalus mongholicus Bunge, a classic traditional ethnic herb, calycosin exhibits anti-inflammatory action and its mechanism of exact targets for OA have yet to be determined. In this study, we established an anterior cruciate ligament transection (ACLT) mouse model. Mice were randomized to sham, OA, and calycosin groups. Cartilage synthesis markers type II collagen (Col-2) and SRY-Box Transcription Factor 9 (Sox-9) increased significantly after calycosin gavage. While cartilage matrix degradation index cyclooxygenase-2 (COX-2), phosphor-epidermal growth factor receptor (p-EGFR), and matrix metalloproteinase-9 (MMP9) expression were decreased. With the help of network pharmacology and molecular docking, these results were confirmed in chondrocyte ATDC5 cells. Our results indicated that the calycosin treatment significantly improved cartilage damage, this was probably attributed to reversing the imbalance between chondrocyte synthesis and catabolism.

Keywords: calycosin, osteoarthritis, network pharmacology, molecular docking, inflammatory, cyclooxygenase 2

Procedia PDF Downloads 62