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1
Rahemtulla, Hughes-Riley, and Dias. "Developing a Vibration-Sensing Yarn for Monitoring Hand-Transmitted Vibrations." Proceedings 32, no. 1 (December 4, 2019): 6. http://dx.doi.org/10.3390/proceedings2019032006.
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Overexposure to hand-transmitted vibrations (HTVs) is a serious concern within industries that use vibrating power tools as HTVs can lead to severe and chronic injuries to the hand-arm system, which are preventable by limiting vibration exposure. This study presents a novel vibration-sensing electronic yarn (E-yarn) that can be used to monitor HTVs at the point-of-entry of the vibrations into the hand. The construction of the vibration-sensing E-yarn is described, with the vibration-sensing E-yarns being fully characterised at each stage of the manufacturing process to understand how the manufacturing stages affect the behaviour of the embedded sensor. The results show that there is no significant difference in the sensor response at each of the three stages in the E-yarn production over a range of frequencies and amplitudes relevant to HTVs.
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Lukman, Kosasih, Ibrahim, Pradana, Neal, and Karyana. "A Review of Hantavirus Research in Indonesia: Prevalence in Humans and Rodents, and the Discovery of Serang Virus." Viruses 11, no. 8 (July 31, 2019): 698. http://dx.doi.org/10.3390/v11080698.
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Dengue and other common tropical infectious diseases of similar clinical presentation are endemic in Indonesia, which may lead to an underestimation of the prevalence of hantavirus (HTV) infection in the country. To better understand the current burden of HTV infection, this study aimed to both identify acute HTV infection among hospitalized patients with fever and to determine the overall seroprevalence of HTV. These results were further considered within the context of previously reported HTV infection in humans and animals in Indonesia by conducting a review of published literature. As part of an observational cohort study of acute febrile illness, this sub-study retrospectively analyzed blood specimens obtained during admission, during the 2–4-week convalescent period, and three months after admission. Convalescent specimens from patients with clinical signs and symptoms of HTV infection were first screened for HTV IgG. When positive, convalescent specimens and paired acute specimens were screened for HTV IgM, and paired acute specimens were tested for HTV by Reverse Transcription Polymerase Chain Reaction (RT-PCR). A literature review of HTV in Indonesia was conducted on manuscripts manually reviewed for relevance after identification from a search using the terms “hantavirus/Seoul virus” and “Indonesia”. From patients at eight hospitals in seven provincial capitals, HTV IgG seroprevalence was 11.6% (38/327), with the highest being in Denpasar (16.3%, 7/43) and the lowest being in Yogyakarta (3.4%, 1/31). Anti-HTV IgG was most prevalent in adults (13.5%, 33/244) and males (15.6%, 29/186). Acute HTV infections were identified in two subjects, both of whom had Seoul virus. In Indonesia, HTVs have been studied in humans and animals since 1984. Over the past 35 years, the reported seroprevalences in rodents ranged from 0% to 34%, and in humans from 0% to 13%. Fourteen acute infections have been reported, including one in a tourist returning to Germany, but only two have been confirmed by RT-PCR. Almost all rodent and human surveillance results demonstrated serological and molecular evidence of Seoul virus infection. However, in Semarang, anti-Puumala virus IgM has been detected in humans and Puumala RNA in one rodent. In Serang, a new virus named Serang virus was identified due to its differences from Seoul virus. In Maumere, HTV and Leptospira spp. were identified simultaneously in rodents. The burden of HTV infection in Indonesia is underestimated, and additional studies are needed to understand the true prevalence. Seroprevalence data reported here, previous observations of HTV co-infections in rodents, and the prevalence of rodent-borne bacterial infections in Indonesia suggest that the population may be routinely encountering HTVs. While Seoul virus appears to be the most prevalent HTV in the country, further studies are needed to understand which HTVs are circulating.
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Khetan, Abhishek. "High-Throughput Virtual Screening of Quinones for Aqueous Redox Flow Batteries: Status and Perspectives." Batteries 9, no. 1 (December 28, 2022): 24. http://dx.doi.org/10.3390/batteries9010024.
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Quinones are one of the most promising and widely investigated classes of redox active materials for organic aqueous redox flow batteries. However, quinone-based flow batteries still lack the necessary performance in terms of metrics, such as specific capacity, power density, and long-term stability, to achieve mass market adoption. These performance metrics are directly related to the physicochemical properties of the quinone molecules, including their equilibrium redox potential, aqueous solubility, and chemical stability. Given the enormous chemical and configurational space of possible quinones and the high tunability of their properties, there has been a recent surge in the use of high-throughput virtual screening (HTVS) for the rational design and discovery of new high-performing molecules. In this review article, HTVS efforts for the computational design and discovery of quinones are reviewed with a special focus on the enumerated space of core quinone motif, the methods and approximations used for the estimation of performance descriptors, and the emergent structure-property relationships. The knowledge and methodological gaps in conventional HTVS efforts are discussed, and strategies for improvement are suggested.
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Bagchi, Sounak, Uzma Alia, Faiz Mohammad, and Mohd Usman Mohd Siddique. "High throughput virtual screening based discovery of dengue protease inhibitor." JOURNAL OF PHARMACEUTICAL CHEMISTRY 4, no. 3 (August 9, 2017): 35–40. http://dx.doi.org/10.14805/jphchem.2017.art92.
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High throughput virtual screening (HTVS) has been proved a successful tool for getting LEADs in drug design and discovery. In an attempt to design new Dengue protease inhibitors, we performed HTVS using Zinc13 database containing 13,195,609 drug-like molecules. ZINC42678127 was identified as potential HIT against Dengue protease. It’s shape and electrostatic complimentary was found to be 0.608 and 0.078, respectively. Qikprop analysis of the compound complied with the Rule of Five (Ro5) and other drug- likeliness properties. Binding mode analysis of docked conformer of ZINC42678127, displayed favorable interaction with the active site residues of DENV protease. The identified HIT has a potential to become a LEAD against Dengue protease.
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Rahemtulla, Zahra, Theodore Hughes-Riley, and Tilak Dias. "Vibration-Sensing Electronic Yarns for the Monitoring of Hand Transmitted Vibrations." Sensors 21, no. 8 (April 15, 2021): 2780. http://dx.doi.org/10.3390/s21082780.
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Overexposure to hand transmitted vibrations (HTVs) from prolonged use of vibrating power tools can result in severe injuries. By monitoring the exposure of a worker to HTVs, overexposure, and injury, can be mitigated. An ideal HTV-monitoring system would measure vibration were it enters the body, which for many power tools will be the palm and fingers, however this is difficult to achieve using conventional transducers as they will affect the comfort of the user and subsequently alter the way that the tool is held. By embedding a transducer within the core of a textile yarn, that can be used to produce a glove, vibration can be monitored close to where it enters the body without compromising the comfort of the user. This work presents a vibration-sensing electronic yarn that was created by embedding a commercially available accelerometer within the structure of a yarn. These yarns were subsequently used to produce a vibration-sensing glove. The purpose of this study is to characterize the response of the embedded accelerometer over a range of relevant frequencies and vibration amplitudes at each stage of the electronic yarn’s manufacture to understand how the yarn structure influences the sensors response. The vibration-sensing electronic yarn was subsequently incorporated into a fabric sample and characterized. Finally, four vibration-sensing electronic yarns were used to produce a vibration-sensing glove that is capable of monitoring vibration at the palm and index finger.
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Coban, Melih, and Suleyman Sungur Tezcan. "Feed-Forward Neural Networks Training with Hybrid Taguchi Vortex Search Algorithm for Transmission Line Fault Classification." Mathematics 10, no. 18 (September 8, 2022): 3263. http://dx.doi.org/10.3390/math10183263.
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In this study, the hybrid Taguchi vortex search (HTVS) algorithm, which exhibits a rapid convergence rate and avoids local optima, is employed as a new training algorithm for feed-forward neural networks (FNNs) and its performance was analyzed by comparing it with the vortex search (VS) algorithm, the particle swarm optimization (PSO) algorithm, the gravitational search algorithm (GSA) and the hybrid PSOGSA algorithm. The HTVS-based FNN (FNNHTVS) algorithm was applied to three datasets (iris classification, wine recognition and seed classification) taken from the UCI database (the machine learning repository of the University of California at Irvine) and to the 3-bit parity problem. The obtained statistical results were recorded for comparison. Then, the proposed algorithm was used for fault classification on transmission lines. A dataset was created using 735 kV, 60 Hz, 100 km transmission lines for different fault types, fault locations, fault resistance values and fault inception angles. The FNNHTVS algorithm was applied to this dataset and its performance was tested in comparison with that of other classifiers. The results indicated that the performance of the FNNHTVS algorithm was at least as successful as that of the other comparison algorithms. It has been shown that the FNN model trained with HTVS can be used as a capable alternative algorithm for the solution of classification problems.
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Dubey, Amit, Maha M. Alawi, Thamir A. Alandijany, Isra M. Alsaady, Sarah A. Altwaim, Amaresh Kumar Sahoo, Vivek Dhar Dwivedi, and Esam Ibraheem Azhar. "Exploration of Microbially Derived Natural Compounds against Monkeypox Virus as Viral Core Cysteine Proteinase Inhibitors." Viruses 15, no. 1 (January 16, 2023): 251. http://dx.doi.org/10.3390/v15010251.
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Monkeypox virus (MPXV) is a member of the Orthopoxvirus genus and the Poxviridae family, which instigated a rising epidemic called monkeypox disease. Proteinases are majorly engaged in viral propagation by catalyzing the cleavage of precursor polyproteins. Therefore, proteinase is essential for monkeypox and a critical drug target. In this study, high-throughput virtual screening (HTVS) and molecular dynamics simulation were applied to detect the potential natural compounds against the proteinase of the monkeypox virus. Here, 32,552 natural products were screened, and the top five compounds were selected after implementing the HTVS and molecular docking protocols in series. Gallicynoic Acid F showed the minimum binding score of −10.56 kcal/mole in the extra precision scoring method, which reflected the highest binding with the protein. The top five compounds showed binding scores ≤−8.98 kcal/mole. These compound complexes were tested under 100 ns molecular dynamics simulation, and Vaccinol M showed the most stable and consistent RMSD trend in the range of 2 Å to 3 Å. Later, MM/GBSA binding free energy and principal component analysis were performed on the top five compounds to validate the stability of selected compound complexes. Moreover, the ligands Gallicynoic Acid F and H2-Erythro-Neopterin showed the lowest binding free energies of −61.42 kcal/mol and −61.09 kcal/mol, respectively. Compared to the native ligand TTP-6171 (ΔGBind = −53.86 kcal/mol), these two compounds showed preferable binding free energy, suggesting inhibitory application against MPXV proteinase. This study proposed natural molecules as a therapeutic solution to control monkeypox disease.
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Singh Jadav, Surender, Barij Nayan Sinha, Boris Pastorino, Xavier de Lamballerie, Rolf Hilgenfeld, and Venkatesan Jayaprakash. "Identification of Pyrazole Derivative as an Antiviral Agent Against Chikungunya Through HTVS." Letters in Drug Design & Discovery 12, no. 4 (February 4, 2015): 292–301. http://dx.doi.org/10.2174/1570180811666141001005402.
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Tripathi, Nitesh Mani, and Anupam Bandyopadhyay. "High throughput virtual screening (HTVS) of peptide library: Technological advancement in ligand discovery." European Journal of Medicinal Chemistry 243 (December 2022): 114766. http://dx.doi.org/10.1016/j.ejmech.2022.114766.
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Ayaz, Shahid, and Vivek Asati. "In silico study for the identification of potential compounds as PIM-1 kinase inhibitors." Pharmaspire 14, no. 01 (2022): 01–09. http://dx.doi.org/10.56933/pharmaspire.2022.14101.
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PIM kinases are a group of serine/threonine kinases that are classified into three isoforms: PIM1, PIM2, and PIM3. Pim-1 kinase is a critical enzyme that is involved in cell growth, cell survival, differentiation, apoptosis, senescence and drug resistance. The PUBMED database has been taken for the screening of PIM-1 kinase inhibitor. This database, further, screened by Lipinski Rule of five, HTVS, standard precision (SP), and extra precision (XP) methodologies. 2OJF protein of PIM-1 kinase was taken for molecular docking. The compound 1a showed good docking scores, SP = −7.244 and XP = −8.6, whereas 1i showed minimal SP and XP scores. These studies may be used for the further development of potential compounds against PIM-1 kinase.
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Timiri, Ajay Kumar, Syed Hussain Basha, Rana Abdelnabi, Johan Neyts, Pieter Leyssen, Barij Nayan Sinha, and Venkatesan Jayaprakash. "In silico development of a novel putative inhibitor of the 3C protease of Coxsackievirus B3 with a benzene sulfonamide skeleton." JOURNAL OF PHARMACEUTICAL CHEMISTRY 4, no. 3 (August 9, 2017): 25–34. http://dx.doi.org/10.14805/jphchem.2017.art83.
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Availability of X-ray crystal structure of 3C protease of several enteroviruses provided an opportunity for in silico drug design and development approach. Presented study is aimed at designing a novel compound targeting 3C protease of Coxsackievirus (CVB3), which is reported frequently to cause myocarditis in North America and Europe. A pthalimido-sulfonamide derivative (ZINC13799063) was identified through high-throughput virtual screening (HTVS) approach from the top HITs. A small library of phalimido-sulphonamides was enumerated to find a potential LEAD. Compound 17 from the library was found to inhibit CVB3 selectively in cell based antiviral assay at a concentration of EC50=1.0±0.1 µM with a selectivity index of >140. Molecular dynamics study was performed to investigate the selective inhibition of CVB3 over CVB4.
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Kralj, Sebastjan, Marko Jukič, and Urban Bren. "Commercial SARS-CoV-2 Targeted, Protease Inhibitor Focused and Protein–Protein Interaction Inhibitor Focused Molecular Libraries for Virtual Screening and Drug Design." International Journal of Molecular Sciences 23, no. 1 (December 30, 2021): 393. http://dx.doi.org/10.3390/ijms23010393.
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Since December 2019, the new SARS-CoV-2-related COVID-19 disease has caused a global pandemic and shut down the public life worldwide. Several proteins have emerged as potential therapeutic targets for drug development, and we sought out to review the commercially available and marketed SARS-CoV-2-targeted libraries ready for high-throughput virtual screening (HTVS). We evaluated the SARS-CoV-2-targeted, protease-inhibitor-focused and protein–protein-interaction-inhibitor-focused libraries to gain a better understanding of how these libraries were designed. The most common were ligand- and structure-based approaches, along with various filtering steps, using molecular descriptors. Often, these methods were combined to obtain the final library. We recognized the abundance of targeted libraries offered and complimented by the inclusion of analytical data; however, serious concerns had to be raised. Namely, vendors lack the information on the library design and the references to the primary literature. Few references to active compounds were also provided when using the ligand-based design and usually only protein classes or a general panel of targets were listed, along with a general reference to the methods, such as molecular docking for the structure-based design. No receptor data, docking protocols or even references to the applied molecular docking software (or other HTVS software), and no pharmacophore or filter design details were given. No detailed functional group or chemical space analyses were reported, and no specific orientation of the libraries toward the design of covalent or noncovalent inhibitors could be observed. All libraries contained pan-assay interference compounds (PAINS), rapid elimination of swill compounds (REOS) and aggregators, as well as focused on the drug-like model, with the majority of compounds possessing their molecular mass around 500 g/mol. These facts do not bode well for the use of the reviewed libraries in drug design and lend themselves to commercial drug companies to focus on and improve.
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Seij, Michel. "Floating Super Pallet (FSP): a smart piggy back solution." APPEA Journal 54, no. 2 (2014): 489. http://dx.doi.org/10.1071/aj13062.
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The FSP is Dockwise’s new transport equipment specially developed for modular transport. With a lot of development in modular build LNG plants, this is Dockwise’s answer to deal with industry demands. Using the FSP as intermediate transport medium, a œconventional transport is transformed into a piggyback transport able to deal with operational constraints and introduce logistical flexibility. The FSP’s dimensions are 60 m x 40 m x 6 m making it suitable to transport modules of 50–6,000 tons. These dimensions make these pallets perfectly fit closed stern heavy transport vessels (HTV). LNG plants are often constructed at remote locations that are restricted by shallow water and underdeveloped Material Offloading Facilities (MOF). The construction costs for a MOF to receive full size HTVs are often high. Using an FSP as intermediate medium deals with these limitation due to its maximum draft of 5 m. A conventional module transport consists of loading (roll-on, RO), voyage and discharge (roll-off [RO]). In the piggyback variant, a float-on and float-off (FLO-FLO) is added to this transport cycle. Although this introduces an extra operation, the actual transport vessel is not yet required at site during loading, seafastening, quarantining. Furthermore, introducing flexibility during the RO-RO operation, where sets of FSPs are available while the vessel is at sea with another set. In addition, this largely reduces vessel waiting time to improve the overall vessel use and minimise demurrage. It opens the way forward for novel contracting environments for module logistics.
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Kralj, Sebastjan, Marko Jukič, and Urban Bren. "Comparative Analyses of Medicinal Chemistry and Cheminformatics Filters with Accessible Implementation in Konstanz Information Miner (KNIME)." International Journal of Molecular Sciences 23, no. 10 (May 20, 2022): 5727. http://dx.doi.org/10.3390/ijms23105727.
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High-throughput virtual screening (HTVS) is, in conjunction with rapid advances in computer hardware, becoming a staple in drug design research campaigns and cheminformatics. In this context, virtual compound library design becomes crucial as it generally constitutes the first step where quality filtered databases are essential for the efficient downstream research. Therefore, multiple filters for compound library design were devised and reported in the scientific literature. We collected the most common filters in medicinal chemistry (PAINS, REOS, Aggregators, van de Waterbeemd, Oprea, Fichert, Ghose, Mozzicconacci, Muegge, Egan, Murcko, Veber, Ro3, Ro4, and Ro5) to facilitate their open access use and compared them. Then, we implemented these filters in the open platform Konstanz Information Miner (KNIME) as a freely accessible and simple workflow compatible with small or large compound databases for the benefit of the readers and for the help in the early drug design steps.
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Lourthuraj, A. Amala, M. Masilamani Selvam, Bharathi Ravikrishnan, M. Vinoth, and Waheeta Hopper. "ANALYSIS OF MOLECULAR DOCKING EFFICIENCY OF CLEISTANTHIN-A, AS AN ALTERNATIVE FOR NICOTINE ADDICTION." International Journal of Pharmacy and Pharmaceutical Sciences 10, no. 4 (April 1, 2018): 98. http://dx.doi.org/10.22159/ijpps.2018v10i4.24637.
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Objective: The present research was aimed to understand the molecular docking efficiency of a plant-derived compound cleistanthin-A and a common ingredient in tobacco consumption nicotine with nicotinic acetylcholine receptor (nAChR).Methods: The 3-D structure of nAChR was retrieved from the protein data bank (ID 5AFH). Ligand was obtained from the PUBCHEM. The in silico protocol comprised of three steps: high-throughput virtual screening (HTVS), standard precision (SP) and extra precision (XP). The screened molecules were ranked accordingly using glide score. Schrödinger tool was used to perform the docking analysis.Results: The binding efficiency of the nicotine and cleistanthin-A was found to be docked at the cys-cys loop of the receptor. Based upon the glide score and glide energy it can be reported that, nicotine binding can be inhibited by the binding of cleistanthin-A to the nAChR.Conclusion: The docking efficiency of cleistanthin-A was good compared to nicotine towards nAChR. Hence, cleistanthin–A was derived as a better choice as an alternative for nicotine in smoke therapy.
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S, Jubie. "Identification of plant secondary metabolites as dengue envelope protein entry inhibitors through an in-silico approach." Journal of medical pharmaceutical and allied sciences 11, no. 4 (August 30, 2022): 5085–95. http://dx.doi.org/10.55522/jmpas.v11i4.2907.
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The entrance of the dengue virus to the host cell is mediated by its main envelope (E) protein. The crystal structure of E protein shows a hydrophobic pocket occupied by the detergent n-octyl-β-D-glucoside (βOG) lying in the Hinge region among domains I&II, which recognizes the hydrophobic ligand, opens and closes via a transition state in the beta-hairpin at the interface between two domains at low pH triggered conformational rearrangement necessary for fusion. We have identified fourteen plants that have been reported for anti-dengue activity. Though these plants are noted for anti-dengue activity, their molecular mechanisms are not fully explored. To know their targets, molecular docking experiments using Command Line Calculator (CLC) Drug Discovery Workbench Software have been performed against dengue virus envelope protein (DENV E) (PDB ID: 1OKE). The Glabranin and Hyperoxide have been showing docking scores (-52.89 and -51.27), nearing the standard n-Octyl-beta-D-glucopyranoside (-53.58). Therefore, Glabranin and Hyperoxide have been identified as High throughput virtual screening (HTVS) for combating DENV E protein.
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Singh, Sweta, and Hector Florez. "Bioinformatic study to discover natural molecules with activity against COVID-19." F1000Research 9 (October 6, 2020): 1203. http://dx.doi.org/10.12688/f1000research.26731.1.
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Background: In 2020, the world has struggled to deal with coronavirus disease 2019 (COVID-19), which started in 2019 in China and has spread throughout the globe, affecting at least 31,175,835 humans globally and claiming 962,634 lives reported till 22nd September, 2020 by the World Health Organization. The main causative agent for this disease is known as severe acute respiratory syndrome coronavirus 2 (SARS-COV-2). So far, there is no cure or proven therapeutics available till date. Therefore, we undertook this study to find the most probable drug candidate through a bioinformatics study. Methods: Thus, we virtually screened the Zinc natural database using HTVS tool through molecular docking studies to analyze molecules recommended for the treatment of COVID-19. Results: Ramipril benzyl ester, propafenone dimer and Lariciresinol are three important drugs found from the present study due to their medicinal application which could be helpful in treating the disease. Stylopine, quillaic acid, cinobufagin, vitisinol C, segetalin A, scopolamine, 3-oxo glycyrrhetinic acid, conchinone B, lactimidomycin and cardinalins 4 are the other lead molecules that could be used as therapeutics against COVID-19 disease. Conclusions: The studied molecules could act as an effective inhibitory drug against COVID-19.
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Grenon, Xavier, Christophe Pinget, and Jean-Blaise Wasserfallen. "HOSPITAL-BASED HEALTH TECHNOLOGY ASSESSMENT (HB-HTA): A 10-YEAR SURVEY AT ONE UNIT." International Journal of Technology Assessment in Health Care 32, no. 3 (2016): 116–21. http://dx.doi.org/10.1017/s0266462316000258.
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Introduction: Hospital-based health technology assessment (HB-HTA) has been introduced to help hospital management in decision making about the adoption of new health technologies (HTs). We reviewed the accuracy of the expected medical impact of HTs assessed at our hospital, as well as the acceptance of this process by clinicians.Methods: For each HT adopted between 2002 and 2011, a semi-structured interview with the involved clinician was conducted, assessing (i) the perceived utility of the HB-HTA process, (ii) the accuracy of the new HT's expected medical impact as compared with observed patient data from the year 2012, and (iii) the compliance with the indications of the HB-HTA report.Results: Over the 10-year period, forty HB-HTAs were carried out, of which thirty-four led to acceptance. Twenty-seven of the twenty-eight clinicians involved in these thirty-four HTs accepted the interview and 85 percent acknowledged the utility of the HB-HTA process. Five of the thirty-four HTs were no longer in use. For the twenty-nine remaining HTs, observed patients’ number was as expected in eight, higher in four, lower in fifteen, and not available in two cases. Available average length of stay was 61 percent longer than expected. Two HTs had a higher complication rate and three a lower success rate. Indications evolved in 55 percent of HTs after a few years (seven restrictions, six broadenings, and three other changes).Conclusions: A HB-HTA process is useful to improve quality in decision making. Follow-up analysis should routinely be performed to adapt HB-HTA reports’ conclusions to practical experience and new scientific evidence.
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Karkoutly, Omar, Anupam Dhasmana, Kyle Doxtater, Sudhir Kotnala, Kristopher Ezell, Sophia Leslie, Adithya Anilkumar, Samantha Lopez, Subhash Chauhan, and Manish Tripathi. "Abstract 3357: Identification and validation of novel molecular inhibitors from the DrugBank drug library." Cancer Research 82, no. 12_Supplement (June 15, 2022): 3357. http://dx.doi.org/10.1158/1538-7445.am2022-3357.
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Abstract Background: The 3D crystal structure of a protein determines its overall function, and when the structure of a protein is known, small drug molecules can be designed to bind to it and inhibit its function. Target-based drug discovery, specifically for genetic products that cause a higher risk of disease (genetic targets), takes advantage of this fact in particular. This type of drug discovery is essential for combating various cancer protein targets, including ones responsible for multidrug- resistance in liver cancer, like YB-1. Methods: The RCSB protein data bank (PDB) was used to retrieve the crystal structure of YB-1, while the DrugBank database was used to obtain a list of experimental and approved drugs. A multiple sequence alignment (MSA) of YB-1 and Lin28, a known transcription factor, was then done by Clustal Omega to validate a conserved domain. Biovia Discovery Studio 2020 was used to visualize 3D models and perform a High-Throughput Virtual Screening (HTVS), including rigid docking via the LibDock extension and flexible docking via the CDocker extension pharmacokinetic profiling via an ADMET analysis. A literature search was conducted to finalize a list of potential cancer protein inhibitors. The most promising compounds were then tested in vitro on associated liver cancer cell lines and checked for expression of YB-1 related downstream target genes (including those related to multiple-drug resistance) via real-time PCR, protein expression via western blot analysis, and YB-1 translocation via immunofluorescence. Results: Utilizing this approach, we obtained a protein model with a 97.3 percentage in the most favorable region of a Ramachandran plot. Twenty-two drug candidates were identified through HTVS as potential inhibitors of a specific cancer protein target from a list of over 10,000 compounds in the DrugBank library. The best six show a decent binding ability in both rigid and flexible dockings and have been previously tested in different cancer types to some extent. The data on YB-1 stability and function and translocation efficiency modulated by the identified drugs will be presented. Conclusions: Studying protein-drug interactions is of particular importance for understanding how structural protein elements affect overall ligand affinity. By taking a bioinformatics approach to analyzing drug-protein interactions, we can drastically increase the speed with which we identify potential inhibitors for cancer protein targets. Citation Format: Omar Karkoutly, Anupam Dhasmana, Kyle Doxtater, Sudhir Kotnala, Kristopher Ezell, Sophia Leslie, Adithya Anilkumar, Samantha Lopez, Subhash Chauhan, Manish Tripathi. Identification and validation of novel molecular inhibitors from the DrugBank drug library [abstract]. In: Proceedings of the American Association for Cancer Research Annual Meeting 2022; 2022 Apr 8-13. Philadelphia (PA): AACR; Cancer Res 2022;82(12_Suppl):Abstract nr 3357.
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Khadka, Janardan, Anat Pesok, and Gideon Grafi. "Plant Histone HTB (H2B) Variants in Regulating Chromatin Structure and Function." Plants 9, no. 11 (October 25, 2020): 1435. http://dx.doi.org/10.3390/plants9111435.
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Besides chemical modification of histone proteins, chromatin dynamics can be modulated by histone variants. Most organisms possess multiple genes encoding for core histone proteins, which are highly similar in amino acid sequence. The Arabidopsis thaliana genome contains 11 genes encoding for histone H2B (HTBs), 13 for H2A (HTAs), 15 for H3 (HTRs), and 8 genes encoding for histone H4 (HFOs). The finding that histone variants may be expressed in specific tissues and/or during specific developmental stages, often displaying specific nuclear localization and involvement in specific nuclear processes suggests that histone variants have evolved to carry out specific functions in regulating chromatin structure and function and might be important for better understanding of growth and development and particularly the response to stress. In this review, we will elaborate on a group of core histone proteins in Arabidopsis, namely histone H2B, summarize existing data, and illuminate the potential function of H2B variants in regulating chromatin structure and function in Arabidopsis thaliana.
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Medina-Ruiz, Daniella, Berenice Erreguin-Luna, Francisco Luna-Vázquez, Antonio Romo-Mancillas, Alejandra Rojas-Molina, and César Ibarra-Alvarado. "Vasodilation Elicited by Isoxsuprine, Identified by High-Throughput Virtual Screening of Compound Libraries, Involves Activation of the NO/cGMP and H2S/KATP Pathways and Blockade of α1-Adrenoceptors and Calcium Channels." Molecules 24, no. 5 (March 11, 2019): 987. http://dx.doi.org/10.3390/molecules24050987.
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Recently, our research group demonstrated that uvaol and ursolic acid increase NO and H2S production in aortic tissue. Molecular docking studies showed that both compounds bind with high affinity to endothelial NO synthase (eNOS) and cystathionine gamma-lyase (CSE). The aim of this study was to identify hits with high binding affinity for the triterpene binding-allosteric sites of eNOS and CSE and to evaluate their vasodilator effect. Additionally, the mechanism of action of the most potent compound was explored. A high-throughput virtual screening (HTVS) of 107,373 compounds, obtained from four ZINC database libraries, was performed employing the crystallographic structures of eNOS and CSE. Among the nine top-scoring ligands, isoxsuprine showed the most potent vasodilator effect. Pharmacological evaluation, employing the rat aorta model, indicated that the vasodilation produced by this compound involved activation of the NO/cGMP and H2S/KATP signaling pathways and blockade of α1-adrenoceptors and L-type voltage-dependent Ca2+ channels. Incubation of aorta homogenates in the presence of isoxsuprine caused 2-fold greater levels of H2S, which supported our preliminary in silico data. This study provides evidence to propose that the vasodilator effect of isoxsuprine involves various mechanisms, which highlights its potential to treat a wide variety of cardiovascular diseases.
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Lee, June, Sung Cho, and Mi-hyun Kim. "Discovery of CNS-Like D3R-Selective Antagonists Using 3D Pharmacophore Guided Virtual Screening." Molecules 23, no. 10 (September 25, 2018): 2452. http://dx.doi.org/10.3390/molecules23102452.
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The dopamine D3 receptor is an important CNS target for the treatment of a variety of neurological diseases. Selective dopamine D3 receptor antagonists modulate the improvement of psychostimulant addiction and relapse. In this study, five and six featured pharmacophore models of D3R antagonists were generated and evaluated with the post-hoc score combining two survival scores of active and inactive. Among the Top 10 models, APRRR215 and AHPRRR104 were chosen based on the coefficient of determination (APRRR215: R2training = 0.80; AHPRRR104: R2training = 0.82) and predictability (APRRR215: Q2test = 0.73, R2predictive = 0.82; AHPRRR104: Q2test = 0.86, R2predictive = 0.74) of their 3D-quantitative structure–activity relationship models. Pharmacophore-based virtual screening of a large compound library from eMolecules (>3 million compounds) using two optimal models expedited the search process by a 100-fold speed increase compared to the docking-based screening (HTVS scoring function in Glide) and identified a series of hit compounds having promising novel scaffolds. After the screening, docking scores, as an adjuvant predictor, were added to two fitness scores (from the pharmacophore models) and predicted Ki (from PLSs of the QSAR models) to improve accuracy. Final selection of the most promising hit compounds were also evaluated for CNS-like properties as well as expected D3R antagonism.
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Kitaguchi, Hitoshi, and Hiroaki Kumakura. "Advances in Bi-Based High-Tc Superconducting Tapes and Wires." MRS Bulletin 26, no. 2 (February 2001): 121–25. http://dx.doi.org/10.1557/mrs2001.299.
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Since the discovery of high-Tc superconductors (HTSs), especially the Bi-based oxide superconductors (Bi-HTSs) in 1989, much effort has been concentrated on the fabrication of Bi-HTS wires and tapes. Bi-HTSs are interesting materials from the viewpoint of practical applications. One of the interesting applications of Bi-HTSs is the cryogen-free conduction-cooled magnet. Besides having a high transition tem- perature (Tc), Bi-HTSs have high upper critical fields (Bc2) or high irreversibility fields (Birr) at temperatures below ∼30 K. Because ∼30 K can be efficiently main- tained by a cryocooler, a Bi-HTS magnet cooled with a cryocooler has great potential in many technological applications. Another promising application of Bi-HTSs is the high-field magnet. When the temperature is reduced to ∼5 K, Bi-HTSs show a much higher Bc2 or Birr than do conventional metallic superconductors (low-temperature superconductors, LTSs) such as Nb3Sn. This indicates that Bi-HTSs also have great potential for use in a high- field superconducting magnet if the magnet is operated at low temperature.
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Rock, Clare, Bryce A. Small, Yea-Jen Hsu, Ayse P. Gurses, Anping Xie, Verna Scheeler, Stephanie Cummings, et al. "Evaluating accuracy of sampling strategies for fluorescent gel monitoring of patient room cleaning." Infection Control & Hospital Epidemiology 40, no. 7 (June 7, 2019): 794–97. http://dx.doi.org/10.1017/ice.2019.102.
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AbstractWe compared the fluorescent gel removal rate using fewer high-touch surfaces (HTSs) and rooms and determined the optimum number of HTSs and rooms needed to ensure accuracy using 2,942 HTSs in 228 rooms on 13 units. Randomly selecting 3 HTS in 2 rooms predicted the optimal removal rate.
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Alturki, Norah A., Mutaib M. Mashraqi, Ahmad Alzamami, Youssef S. Alghamdi, Afaf A. Alharthi, Saeed A. Asiri, Shaban Ahmad, and Saleh Alshamrani. "In-Silico Screening and Molecular Dynamics Simulation of Drug Bank Experimental Compounds against SARS-CoV-2." Molecules 27, no. 14 (July 8, 2022): 4391. http://dx.doi.org/10.3390/molecules27144391.
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For the last few years, the world has been going through a difficult time, and the reason behind this is severe acute respiratory syndrome-coronavirus-2 (SARS-CoV-2), one of the significant members of the Coronaviridae family. The major research groups have shifted their focus towards finding a vaccine and drugs against SARS-CoV-2 to reduce the infection rate and save the life of human beings. Even the WHO has permitted using certain vaccines for an emergency attempt to cut the infection curve down. However, the virus has a great sense of mutation, and the vaccine’s effectiveness remains questionable. No natural medicine is available at the community level to cure the patients for now. In this study, we have screened the vast library of experimental drugs of Drug Bank with Schrodinger’s maestro by using three algorithms: high-throughput virtual screening (HTVS), standard precision, and extra precise docking followed by Molecular Mechanics/Generalized Born Surface Area (MMGBSA). We have identified 3-(7-diaminomethyl-naphthalen-2-YL)-propionic acid ethyl ester and Thymidine-5′-thiophosphate as potent inhibitors against the SARS-CoV-2, and both drugs performed impeccably and showed stability during the 100 ns molecular dynamics simulation. Both of the drugs are among the category of small molecules and have an acceptable range of ADME properties. They can be used after their validation in in-vitro and in-vivo conditions.
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Kalidasan, Kaliyamoorthy, Laurent Dufossé, Gunasekaran Manivel, Poomalai Senthilraja, and Kandasamy Kathiresan. "Antioxidant and Anti-Colorectal Cancer Properties in Methanolic Extract of Mangrove-Derived Schizochytrium sp." Journal of Marine Science and Engineering 10, no. 3 (March 16, 2022): 431. http://dx.doi.org/10.3390/jmse10030431.
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This work studied the antioxidant and anti-colorectal cancer properties of a potential strain of thraustochytrids, Schizochytrium sp. (SMKK1), isolated from mangrove leaf litter. The biomass was extracted with methanol and screened for antioxidant activity using six different assays. The extract exhibited the highest total antioxidant activity (87.37 ± 1.22%) and the lowest nitric oxide radical (75.12 ± 2.22%), and the activity increased with the concentration of the extract. The methanolic extract was further tested for in vitro cytotoxicity on the colon cancer cell line (HT29). The extract was also analyzed for polyunsaturated fatty acids using GC-MS. The five predominant HTVS-based compounds, viz., arachidonic acid, linolenic acid (alpha-linolenic acid and gamma-linolenic acid), eicosapentaenoic acid, and docosahexaenoic acid, were identified in the extract, and these were tested against the colon cancer protein IGF binding (IGF-1) using the in silico docking method. The results revealed that all the five compounds were capable of destroying the colon oncoprotein responsible for anti-colon carcinogen, based on activation energy and also good hydrogen bond interaction against IGF binding proteins. Of the compounds, docosahexaenoic acid was the most effective, having a docking score of −10.8 Kcal/mol. All the five fatty acids passed the ADMET test and were hence accepted for further clinical trials towards the development of anticancer drugs.
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Ramos, Joao, Jayaraman Muthukumaran, Filipe Freire, João Paquete-Ferreira, Ana Otrelo-Cardoso, Dmitri Svergun, Alejandro Panjkovich, and Teresa Santos-Silva. "Shedding Light on the Interaction of Human Anti-Apoptotic Bcl-2 Protein with Ligands through Biophysical and in Silico Studies." International Journal of Molecular Sciences 20, no. 4 (February 16, 2019): 860. http://dx.doi.org/10.3390/ijms20040860.
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Bcl-2 protein is involved in cell apoptosis and is considered an interesting target for anti-cancer therapy. The present study aims to understand the stability and conformational changes of Bcl-2 upon interaction with the inhibitor venetoclax, and to explore other drug-target regions. We combined biophysical and in silico approaches to understand the mechanism of ligand binding to Bcl-2. Thermal shift assay (TSA) and urea electrophoresis showed a significant increase in protein stability upon venetoclax incubation, which is corroborated by molecular docking and molecular dynamics simulations. An 18 °C shift in Bcl-2 melting temperature was observed in the TSA, corresponding to a binding affinity multiple times higher than that of any other reported Bcl-2 inhibitor. This protein-ligand interaction does not implicate alternations in protein conformation, as suggested by SAXS. Additionally, bioinformatics approaches were used to identify deleterious non-synonymous single nucleotide polymorphisms (nsSNPs) of Bcl-2 and their impact on venetoclax binding, suggesting that venetoclax interaction is generally favored against these deleterious nsSNPs. Apart from the BH3 binding groove of Bcl-2, the flexible loop domain (FLD) also plays an important role in regulating the apoptotic process. High-throughput virtual screening (HTVS) identified 5 putative FLD inhibitors from the Zinc database, showing nanomolar affinity toward the FLD of Bcl-2.
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Ayipo, Yusuf Oloruntoyin, Waleed A. Alananzeh, Zuliah Abiola Abdulsalam, Umar Muhammad Badeggi, Akeem Adebayo Jimoh, Wahab Adesina Osunniran, and Mohd Nizam Mordi. "Structure-Based Design and Molecular Simulations of Some Quercetin-Based Drugs as Repurposable Inhibitors of SARS-CoV-2 Main Protease." Trends in Sciences 19, no. 21 (October 31, 2022): 2557. http://dx.doi.org/10.48048/tis.2022.2557.
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In this study, virtual screening and molecular dynamics (MD) protocols were applied to screen 2826 FDA-approved natural product drugs from the Selleckchem.com library for prospective inhibitors of the SARS-CoV-2 main protease. From the virtual screening through HTVS, SP and XP docking analysis, hyperoside, rutin hydrate, rutoside and quercitrin displayed a stronger binding affinity with respective XP docking scores of –11.389, –11.340, –11.087 and –10.232 kcal/mol than co-crystallized N-[2-(5-fluoro-1H-indol-3-yl)ethyl]acetamide (HWH) and positive inhibitors, lopinavir and ritonavir which scored –5.493, –6.463 and –6.221 kcal/mol respectively. Selectively, the binding free energy, MMGB(SA) of hyperoside and rutin hydrate was observed as –21.55 and –25.82 kcal/mol respectively compared to lopinavir and ritonavir with –17.66 and –5.28 kcal/mol respectively. Consistently, the selected drugs displayed good thermodynamics conformational stability, thus, recommended as promising repurposable inhibitors of the SARS-CoV-2 main protease amenable for further studies. HIGHLIGHTS Main protease of the SARS-CoV-2 represents a plausible target for mitigating viral replication Natural repurposable drugs are safer and cheaper for combating COVID-19 Hyperoside, rutin hydrate and quercitrin displayed strong binding and stability with the viral main protease They are recommended as repurposable inhibitors of SARS-CoV-2 main protease for further studies GRAPHICAL ABSTRACT
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Panwar, Umesh, and Sanjeev Kumar Singh. "Identification of Novel Pancreatic Lipase Inhibitors Using In Silico Studies." Endocrine, Metabolic & Immune Disorders - Drug Targets 19, no. 4 (June 12, 2019): 449–57. http://dx.doi.org/10.2174/1871530319666181128100903.
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Background: Obesity is well known multifactorial disorder towards the public health concern in front of the world. Increasing rates of obesity are characterized by liver diseases, chronic diseases, diabetes mellitus, hypertension and stroke, improper function of the heart, reproductive and gastrointestinal diseases, and gallstones. An essential enzyme pancreatic lipase recognized for the digestion and absorption of lipids can be a promising drug target towards the future development of antiobesity therapeutics in the cure of obesity disorders. Objective: The purpose of present study is to identify an effective potential therapeutic agent for the inhibition of pancreatic lipase. Methods: A trio of in-silico procedure of HTVS, SP and XP in Glide module, Schrodinger with default parameters, was applied on Specs databases to identify the best potential compound based on receptor grid. Finally, based on binding interaction, docking score and glide energy, selected compounds were taken forward to the platform of IFD, ADME, MMGBSA, DFT, and MDS for analyzing the ligands behavior into the protein binding site. Results: Using in silico protocol of structure-based virtual screening on pancreatic lipase top two compounds AN-465/43369242 & AN-465/43384139 from Specs database were reported. The result suggested that both the compounds are competitive inhibitors with higher docking score and greatest binding affinity than the reported inhibitor. Conclusion: We anticipate that results could be future therapeutic agents and may present an idea toward the experimental studies against the inhibition of pancreatic lipase.
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Ebenezer, Oluwakemi, Maryam A. Jordaan, Nkululeko Damoyi, and Michael Shapi. "Discovery of Potential Inhibitors for RNA-Dependent RNA Polymerase of Norovirus: Virtual Screening, and Molecular Dynamics." International Journal of Molecular Sciences 22, no. 1 (December 26, 2020): 171. http://dx.doi.org/10.3390/ijms22010171.
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Noroviruses are non-enveloped viruses with a positive-sense single-stranded RNA (ssRNA) genome belonging to the genus Norovirus, from the family Caliciviridae, which are accountable for acute gastroenteritis in humans. The Norovirus genus is subdivided into seven genogroups, i.e., (GI-GVII); among these, the genogroup II and genotype 4 (GII.4) strains caused global outbreaks of human norovirus (HuNov) disease. The viral genome comprises three open reading frames (ORFs). ORF1 encodes the nonstructural polyprotein that is cleaved into six nonstructural proteins, which include 3C-like cysteine protease (3CLpro) and a viral RNA-dependent RNA polymerase. ORF2 and ORF3 encode the proteins VP1 and VP2. The RNA-dependent RNA polymerase (RdRp) from noroviruses is one of the multipurpose enzymes of RNA viruses vital for replicating and transcribing the viral genome, making the virally encoded enzyme one of the critical targets for the development of novel anti-norovirus agents. In the quest for a new antiviral agent that could combat HuNov, high throughput virtual screening (HTVS), combined with e-pharmacophore screening, was applied to screen compounds from the PubChem database. CMX521 molecule was selected as a prototype for a similarity search in the PubChem online database. Molecular dynamics simulations were employed to identify different compounds that may inhibit HuNov. The results predicted that compound CID-57930781 and CID-44396095 formed stable complexes with MNV-RdRp within 50 ns; hence, they may signify as promising human norovirus inhibitors.
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Loo, Liang Hui, Clara Chong Hui Ong, Sharifah Farhanah, Kyaw Zaw Linn, Xiaowei Huan, and Kalisvar Marimuthu. "SG-APSIC1099: Scoping review of cleaning of high-touch surfaces (HTSs) in inpatient wards." Antimicrobial Stewardship & Healthcare Epidemiology 3, S1 (February 2023): s12. http://dx.doi.org/10.1017/ash.2023.37.
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Objectives: High-touch surface (HTS) cleaning is critical to prevent healthcare-associated infections. However, HTS definitions and cleaning frequency vary across guidelines. We conducted a scoping review of published guidelines on HTS definitions and recommended cleaning frequency in inpatient wards. Methods: We searched national and societal guidelines on Google and PubMed using the following search terms: [(environmental cleaning/disinfection/housekeeping/sanitization), (hospital/healthcare/infection control prevention/inpatient/acute care), and (practice/guideline/guidance/methodology/protocol)]. We compared the guidelines’ HTS definitions, recommended cleaning frequency, and supporting evidence. Results: In total, 9 environmental cleaning guidelines were included: Centers for Disease Control and Prevention (CDC 2020); Asia Pacific Society of Infection Control (APSIC 2013); International Society for Infectious Diseases (ISID 2018); Joint Commission Resources (JCR 2018); National Health Service, United Kingdom (NHSUK 2021); Public Health Agency, Northern Ireland (PHANI 2016); Public Health Ontario, Canada (PHOC 2018); National Health and Medical Research Council, Australia (NHMRC 2019); Ministry of Health, Singapore (MOH 2013). These 6 guidelines identified 31 types of HTS: bed rails and frames [mentioned by 6 of 6 guidelines]; call bells, doorknobs and handles (5 of 6 guidelines); bedside tables and handles, light switches, overbed and tray tables, and sinks and faucet handles (4 of 6 guidelines); chairs and chair arms, edges of privacy curtains, IV infusion pumps and poles, keyboards, medical equipment, monitoring equipment, and telephones (3 of 6 guidelines); assist bars, counters, elevator buttons, toilet seats and flushes, transport equipment, and wall areas around the toilet (2 of 6 guidelines); and bedpan cleaners, beds, blankets, commodes/bedpans, dispensers, documents, mattresses, monitors, mouse, pillows, and touch screens (1 of 6 guidelines). The JCR, NHMRC, NHSUK guidelines did not define HTSs. The 6 guidelines recommended at least daily cleaning for HTSs, but ISID, JCR, and NHSUK guidelines did not mention HTS cleaning frequency. The CDC guidelines further specified at least once daily cleaning for inpatient wards and private toilets and twice daily for public or shared toilets. None of the guidelines cited any references for HTS cleaning frequency recommendations. Conclusions: There is no uniformity in HTS definitions among 6 guidelines, and the recommended HTS cleaning frequency in these guidelines was not supported by published evidence. Studies exploring optimal cleaning frequency of HTSs are needed.
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Molina, Esteban, Taryn Travis, Melissa McLawhorn, Jeffrey Shupp, and Bonnie Carney. "67 Patient Self-grading of Itch within Hypertrophic Scar Does Not Correlate to Mast Cell Concentration." Journal of Burn Care & Research 44, Supplement_2 (May 1, 2023): S33. http://dx.doi.org/10.1093/jbcr/irad045.041.
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Abstract Introduction Pruritus is a common and disturbing symptom among patients with hypertrophic scars (HTSs) that contributes to morbidity after burn injury. It can impact quality of life through sleep disturbance, limitation of daily activities, and psychosocial impairment. The pathophysiology and mechanisms behind HTS itch remain unclear but HTSs have previously been reported to have higher substance P (SP) nerve fiber density, greater SP levels, and an increased number of mast cells. Itch may be due to multiple contributing factors, and is commonly treated with various drugs with different targets including anti-histamines to target mast cells. We hypothesized that patients with self-reported high itch in HTS would have a higher concentration of mast cells compared to HTSs reported to have low itch. Here, we further investigate the involvement of mast cells in HTS itch. Methods Patients with post-burn HTS were enrolled into an observational clinical trial. Patient and observer scar assessment scales (POSAS) were used to assess itch, among other parameters. Punch biopsies were collected from regions of HTS and normal skin (NS). Biopsies were embedded in paraffin, sectioned, and stained with Giemsa stain to identify mast cells. Patients were stratified by POSAS-itch scores into high ( >5, n=6 patients) and low (< 5, n=5 patients) and mast cell numbers were compared between the two groups using a Student’s t-test. Results The high itch group was 83.3% female while the low itch group was 40.0% female. Other patient demographics did not significantly differ between the high itch group and the low itch group, including age (47±7.25 vs 48±7.07 years), Fitzpatrick skin type (5/6 type V vs 2/5 type V), and age of scar (8.4±2.16 vs 25.5±9.95 months). On histologic examination, the high itch group had an average of 16.25±24.1 mast cells per high powered field vs 5.70±3.6 mast cells in the low itch group (p=0.336). Regardless of itch score, HTS had an average of 11.45±18.1 mast cells vs 5.7±5.4 mast cells in normal skin (p=0.334). Conclusions HTSs self-graded as having high itch did not have a significantly different number of mast cells present in tissue punch biopsies compared to biopsies of HTSs self-graded as low itch. Mechanisms behind scar itch remain unclear, but are likely due to other factors that are more contributory than the presence of mast cells. Further investigation of scar itch is warranted due to the burden associated with this distressful symptom. Applicability of Research to Practice This research shows that mast cells may not be as contributory to itch symptomatology as previously thought, which may help explain why traditional antihistaminergics are often ineffective for HTS itch. Elucidating other pathways, such as those initiated by laser treatment which has been shown to decrease itch, may provide more opportunity to characterize potential targets to effectively treat HTS itch.
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Vadivelu, Annapoorna. "Molecular docking studies of 1,3,4 -thiadiazoles as myeloperoxidase inhibitors." Journal of Pharmaceutical and Biological Sciences 9, no. 1 (July 15, 2021): 63–69. http://dx.doi.org/10.18231/j.jpbs.2021.008.
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Myeloperoxidase (MPO) is a heterodimeric, cationic and glycosylated haeme enzyme which gets released under increased oxidative stress producing neutrophil oxidant, hypochlorous acid having the capacity to modify various biomolecules by chlorination and/or oxidation of sulfhydryl groups in proteins causing their inactivation and promoting inflammatory tissue damage. Different levels of hypochlorus acid are used as a trait marker for prescribing the disorders e.g. atherosclerosis, rheumatoid arthritis, lung cancer, Immuno-reactivity. Mini library of 22500 2,5disubstituted 1,3,4 thiadiazoles were docked with Myeloperoxidase in order to identify the potent inhibitor against the enzyme. The chemical nature of the protein and ligands greatly influence the performance of docking process. Keeping this fact in view, critical evaluation of the performance was performed by GLIDE by HTVS, SP and XP. The ADME parameters by QIKPROP and protein-ligand binding free energies were calculated using the Prime/MM-GBSA module of Schrödinger.Both hydrogen bonding and hydrophobic interactions contributed significantly for its ligand binding and core influence the target site through prominent hydrophobic and charged interaction with the backbone and side chain residues in the target site that improves the affinity of the molecule. The compound selected as potent inhibitor is having minimum binding affinity, maximum GScore and minimum FlexX energy. The amino acids residues ASP98, ASP94, THR100 and GLU 102 in the MPO gene domain active site form hydrogen bonds with the ligand. Compounds 3350-5150 showed better interaction with haeme enzyme for further understanding of structures, reliability and Biomolecularactivityy in connection with oxidative stress induced disorders.
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Adam, Gregory C., Juncai Meng, Joseph M. Rizzo, Adam Amoss, Jeffrey W. Lusen, Amita Patel, Daniel Riley, et al. "Use of High-Throughput Mass Spectrometry to Reduce False Positives in Protease uHTS Screens." Journal of Biomolecular Screening 20, no. 2 (October 21, 2014): 212–22. http://dx.doi.org/10.1177/1087057114555832.
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As a label-free technology, mass spectrometry (MS) enables assays to be generated that monitor the conversion of substrates with native sequences to products without the requirement for substrate modifications or indirect detection methods. Although traditional liquid chromatography (LC)–MS methods are relatively slow for a high-throughput screening (HTS) paradigm, with cycle times typically ≥60 s per sample, the Agilent RapidFire High-Throughput Mass Spectrometry (HTMS) System, with a cycle time of 5–7 s per sample, enables rapid analysis of compound numbers compatible with HTS. By monitoring changes in mass directly, HTMS assays can be used as a triaging tool by eliminating large numbers of false positives resulting from fluorescent compound interference or from compounds interacting with hydrophobic fluorescent dyes appended to substrates. Herein, HTMS assays were developed for multiple protease programs, including cysteine, serine, and aspartyl proteases, and applied as a confirmatory assay. The confirmation rate for each protease assay averaged <30%, independent of the primary assay technology used (i.e., luminescent, fluorescent, and time-resolved fluorescent technologies). Importantly, >99% of compounds designed to inhibit the enzymes were confirmed by the corresponding HTMS assay. Hence, HTMS is an effective tool for removing detection-based false positives from ultrahigh-throughput screening, resulting in hit lists enriched in true actives for downstream dose response titrations and hit-to-lead efforts.
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Bafekry, Asadollah, Daniela Gogova, Mohamed M. Fadlallah, Nguyen V. Chuong, Mitra Ghergherehchi, Mehrdad Faraji, Seyed Amir Hossein Feghhi, and Mohamad Oskoeian. "Electronic and optical properties of two-dimensional heterostructures and heterojunctions between doped-graphene and C- and N-containing materials." Physical Chemistry Chemical Physics 23, no. 8 (2021): 4865–73. http://dx.doi.org/10.1039/d0cp06213h.
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The electronic and optical properties of vertical heterostructures (HTSs) and lateral heterojunctions (HTJs) between (B,N)-codoped graphene (dop@Gr) and graphene (Gr), C3N, BC3 and h-BN monolayers are investigated using van der Waals density functional theory calculations.
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Kang, Sungwoo, and Sun Lee. "초등영어 수업 주체와 영어 학습부진 개선 주체에 대한 초등교사들의 인식에 관한 연구." Korea Association of Primary English Education 28, no. 4 (December 31, 2022): 31–55. http://dx.doi.org/10.25231/pee.2022.28.4.31.
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This study aimed to investigate the perceptions of primary school teachers on who would be best to teach English and who should take responsibility for improving the English learning of underachievers in English. For the study, 107 elementary school teachers participated in the survey, and they consist of three groups: English subject specialized teachers (ETs), homeroom teachers (HTs), and homeroom teachers teaching English (HTEs). The results of the study are as follows. First, regarding who should teach English, 64.5% of 107 teachers answered ETs should be in charge of English classes, while only 28% of them suggested that HTs should. Compared to the other two groups, a higher percentage of HTEs favored having homeroom teacher teaching English. Second, regarding the responsibility of teaching English to underachievers, 70.5% of ETs and 86% of HTs answered that ETs should take more responsibility than HTs at a ratio higher than 8:2. In other words, most teachers think that ETs should have a higher percentage of responsibility in improving poor English learning.
Discussions and suggestions are made on what to do in consideration of the findings on teachers’ perception and the ideal situation to help underachievers in English.
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Ragni, Margaret V., Patrick F. Fogarty, Neil C. Josephson, Anne T. Neff, Leslie Raffini, and Craig M. Kessler. "Survey of Current Prophylaxis Practices and Bleeding Characteristics of Children with Severe Hemophilia A In U.S. Hemophilia Treatment Centers." Blood 116, no. 21 (November 19, 2010): 3653. http://dx.doi.org/10.1182/blood.v116.21.3653.3653.
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Abstract Abstract 3653 Introduction: Every other day (qod) factor VIII prophylaxis prevents joint bleeds in children with severe hemophilia A. Although three times weekly or qod prophylaxis is recommended by the National Hemophilia Foundation (NHF), how widely these practices have been adopted is not known. Aim: We sought to define current prophylaxis practices at U.S. Hemophilic Treatment Centers (HTCs). Method: An email survey was distributed to U.S. HTCs, utilizing web-based membership rosters of the Centers for Disease Control (CDC) and the Hemophilia Thrombosis Research Society (HTRS). Results: Of 62 HTCs responding, prophylaxis is initiated on a three times weekly schedule in 29 (46.8%), twice weekly in 13 HTCs (21.0%), and once weekly in 20 HTCs (32.2%). Central venous catheters are used to infuse factor prophylactically at 55 HTCs (88.7%), including in 100% of children initiating prophylaxis at 19 HTCs (30.6%) and in 50% of those at 41 HTCs (66.1%), but avoided altogether at seven HTCs (11.3%). Prophylaxis is initiated after one or more bleeds in 56 HTCs (90.3%), but after the first bleed in only 28 HTCs (25.2%). Among 226 newborns with severe hemophilia A in 62 HTCs, 1.82 births/HTC/year, the median age at first bleed, excluding circumcision, is 7 months. Of the 113 (53.5%) who underwent circumcision, 62 (54.9%), bled. Conclusion: Despite a recommended standard of three times weekly prophylaxis, over half of surveyed HTCs do not follow these guidelines, and nearly one third begin prophylaxis on a once weekly schedule to delay or avoid the need for central venous access. Disclosures: Kessler: Grifols S.A.: Research Funding.
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Selvamanickam, V., Y. Xie, J. Reeves, and Y. Chen. "MOCVD-Based YBCO-Coated Conductors." MRS Bulletin 29, no. 8 (August 2004): 579–82. http://dx.doi.org/10.1557/mrs2004.164.
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AbstractMetalorganic chemical vapor deposition (MOCVD) is a well-developed deposition process that shows great promise for scaling up the production of high-temperature superconductors (HTSs) to quickly fabricate useful lengths of superconducting tapes and wires.The primary advantage of MOCVD is its potential for high tape throughput, a key factor in determining the cost of second-generation HTS tapes.This article details progress in long-length HTS tape fabrication, high-throughput processing, and techniques to improve critical current levels in high magnetic fields.
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Zhang, Wen Feng, Guo Min Zhang, Dong Xia, Qing Quan Qiu, Zhi Qiang Yu, and Lei Hu. "Numerical Analysis of Levitation Forces Dynamic Behavior in the HTS-Magnet Levitation System." Materials Science Forum 745-746 (February 2013): 233–38. http://dx.doi.org/10.4028/www.scientific.net/msf.745-746.233.
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t is important to simulate the levitation force and its relaxation with time for the designers in the process of designing a HTS (high temperature superconductor)-magnet levitation bearing. In this paper, FEM (finite element method) based on HTSs critical-state model using H formulation was introduced. In the zero field condition, the process of magnetization of a cylindrical HTS bulk was simulated. The result showed that, current would be induced when HTS bulk was put in the external magnetic field, and the induced current tried to prevent the change of the magnetic field in the HTS bulk. When the external field disappeared, HTS bulk trapped some of the field and the bulk was magnetized. HTS-magnet levitation models were built in both the axisymmetric field and the plane field. Forces and their relaxations with time were calculated. In the HTS-magnet levitation system, force faded with time and faded slower as time went on. The force was bigger when the HTS bulk was put closer to the magnet and relaxed a little more.
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Zhang, Jian, Haiyan Wu, Guangzhen Zhao, Lu Han, and Jun Zhang. "Progress in the Study of Vortex Pinning Centers in High-Temperature Superconducting Films." Nanomaterials 12, no. 22 (November 13, 2022): 4000. http://dx.doi.org/10.3390/nano12224000.
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Since the discovery of high-temperature superconductors (HTSs), significant progress in the fabrication of HTS films has been achieved. In this review, we intend to provide an overview of recent progress in how and why superconductivity can be enhanced by introducing nanoscale vortex pinning centers. The comprehensive control of morphology, dimension, orientation and concentration of artificial pinning centers (APCs) and the principle of vortex pinning are the focus of this review. According to the existing literature, HTSs with the best superconductivity can be obtained when one-dimensional (1D) and three-dimensional (3D) nanoscale APCs are combined for vortex pinning.
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Lo, Wei-Shuo, Ji-Lin Jou, and Lin I. "Percolating transition from weak to strong turbulence in wind-induced water surface waves." Physics of Fluids 34, no. 8 (August 2022): 084114. http://dx.doi.org/10.1063/5.0102455.
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Recent studies in hydrodynamic flows and nonlinear plasma waves have demonstrated the turbulent transitions from ordered laminar flows and ordered plane waves, respectively, with the formation of a large percolating turbulent cluster, after the sporadic emergence and decay of turbulent puffs in the spatiotemporal space. These transitions follow the similar order–disorder transition scenario in nonequilibrium extended systems, governed by percolation theory. Here, we experimentally investigate the unexplored issue of whether a similar transition scenario can be extended to wind-driven water waves, especially for the transition from weak to strong turbulent states. Localized sites in the y– t ( y is normal to the wind direction) space are binarized into hot turbulent sites (HTSs) and cold turbulent sites depending on the instantaneous energy of the local wave height fluctuations. It is found that increasing the fetch (the distance x from the wind entrance) as increasing the effective drive leads to the transition from the weak to the strong turbulent state with a smooth rapid rise of the area fraction occupied by HTSs, and the formation of a large HTS cluster percolating through the y– t space after the sporadic emergence of HTS clusters. This generic transition behavior and the scaling exponents of the HTS fraction around the critical (percolating) fetch, and of the quiescent time and the quiescent distance between adjacent HTS clusters at the critical fetch, are akin to those around and at the critical point, respectively, for the 1 + 1D (dimensional) nonequilibrium system governed by the directed percolation theory.
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Carney, Bonnie, Lauren Moffatt, Taryn Travis, and Jeffrey Shupp. "73 Fibroblasts Derived from Scar Lose Fibrotic Phenotype in Culture: Are We Using the Right Model?" Journal of Burn Care & Research 44, Supplement_2 (May 1, 2023): S38. http://dx.doi.org/10.1093/jbcr/irad045.047.
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Abstract Introduction Hypertrophic scar (HTS) after burn injury is difficult to treat and leads to lasting morbidity. As such, HTS formation and treatment strategies are essential to study in the laboratory. Animal models of HTS exist, but are limited by high cost and the small numbers of scars that can be created for study. As an alternative, the isolation of HTS cells for study in the laboratory is a common practice. In this study, we examine the maintenance of fibrotic fibroblast phenotype in vitro to determine whether cells retain characteristics of HTS. We hypothesized that these features may not persist in culture. Methods HTSs were formed in Duroc pigs (n=4 scars). On day 105 post-injury, tissue biopsies were obtained from HTS and normal skin (NS). Biopsies were either: saved immediately by flash freezing; stored in dispase solution for overnight incubation to remove the epidermis and then frozen; or incubated in 1 mg/mL collagenase for 6 hours at 37oC to obtain single cell suspensions. These single cells were harvested with Trizol reagent immediately prior to seeding, or were seeded, grown, and harvested 24 hours later. Cells were seeded in DMEM/F12 media with 10% FBS and 1% pen/strep. In a subset of cells, 18% macromolecular crowding (MMC) was achieved through addition of 70/400kDa ficoll to media. RNA was isolated from tissues and cells. qRT-PCR was performed for collagen 1a1 (COL1A1) and galectin 1 (LGALS1). HTS was normalized to NS. Results HTSs had increased stiffness, trans-epidermal water loss, and dyschromia compared to NS (p< 0.05). COL1A1 expression in biopsies harvested from in vivo HTS was 18.96-fold greater compared to NS. After 24 hours at 4oC, this level dropped to 6.28-fold. Cells isolated from immediate processing lost all differential COL1A1 expression in HTS vs. NS (1.75-fold). After 24 hours in culture, fibroblasts down-regulated COL1A1 expression in HTS vs. NS (-2.39-fold). The addition of MMC media to mimic excessive extracellular matrix did not change COL1A1 expression (-2.65-fold). Similarly, for LGALS1, in vivo biopsies had high expression at 3.52-fold in HTS vs. NS and each group thereafter had reduced expression (6.68, 1.09, -1.19, -2.69). Conclusions When fibroblasts are isolated from HTS and digested for use in cell culture experiments, their phenotype changes immediately upon isolation of the cells even prior to seeding. This suggests that additional steps are needed for HTS fibroblast cell isolation to retain HTS cell expression. Applicability of Research to Practice Current methods for isolating scar single cells are likely not nuanced enough to capture the HTS phenotype. This could contribute to the lack of translation of findings from the in vitro environment to clinical scar treatments. Additional research should focus on optimizing methods to culture HTS fibroblasts that are phenotypically similar to in vivo scars in order to study scar interventions. These findings also have implications for single cell sequencing experiments.
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Allam, Omar, Hyun-Myung Woo, Graham Brantley, Robert Kuramshin, Zlatomir Stoichev, Byung-Jun Yoon, and Seung Soon Jang. "Uncovering Molecular Structure – Redox Potential Relationships for Organic Electrode Materials: A Hybrid DFT – Machine Learning Approach." ECS Meeting Abstracts MA2022-02, no. 2 (October 9, 2022): 165. http://dx.doi.org/10.1149/ma2022-022165mtgabs.
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Density functional theory and machine learning are used to investigate the structure-electrochemical performance relationships of organic moieties for use in Li-ion batteries. Namely, DFT calculations are performed to predict the redox potential of several novel organic molecules with an accuracy within ~0.1 V of experimental measurements. However, despite its ability to provide valuable insight regarding the electrochemical properties of novel organic molecules, our high efficacy DFT modeling protocol demands significant computational time and is therefore impractical for the vast screening of novel material candidate. As a result, we explore machine learning as a strategy for the accelerated discovery of novel organic materials. More critically, we use machine learning as a method for assessing the various structure-electrochemical relationships which can provide a more general guideline for the design of organic electrode materials. We are employing different learning models, including artificial neural networks, gradient-boosting regression, and kernel methods (such as kernel ridge regression and Gaussian process regression), via three different pipelines with varying sophistication with the aim of generating an advanced ML scheme for the accurate prediction and analysis of electrochemical activity. In addition to incorporating structural fingerprints, we are exploring an active learning framework, namely using the efficient global optimization scheme, to explore the materials space strategically using publicly available datasets. Through this approach, we can discover new electrode materials that could 1) have a higher probability for achieving enhanced electrochemical properties and 2) increase our learning model’s performance by increasing our dataset’s representation of the material space. Additionally, we are implementing a high-throughput virtual screening (HTVS) pipeline which consists of several surrogate learning models with increasing levels of fidelity. The material candidates are pruned at each stage to discard samples that are unlikely to possess a desirable redox potential for cathodic application, and the remaining samples move on to the next model. In this way, only a subset of the original dataset which has a higher probability for lying within the desired redox potential range is pursued using the most computationally expensive model.
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Zhou, Yiwen, Yixuan Zhao, Hengyu Du, Yinjun Suo, Hao Chen, Haizhou Li, Xiao Liang, Qingfeng Li, and Xiaolu Huang. "Downregulation of CFTR Is Involved in the Formation of Hypertrophic Scars." BioMed Research International 2020 (January 8, 2020): 1–9. http://dx.doi.org/10.1155/2020/9526289.
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Hypertrophic Scars (HTSs) are a complex fibroproliferative disorder, and their exact mechanism is still not fully understood. In this study, we first found that cystic fibrosis transmembrane conductance regulator (CFTR) expression was downregulated in human hypertrophic scars at the RNA and protein levels by microarray data analysis, RT-PCR, and immunofluorescence (IF) staining. To validate that this downregulation of CFTR is involved in the formation of HTSs, we then applied a mechanical overloading intervention in both wild type and CFTR-mutant mice (ΔF508). Our results showed thatΔF508 mice exhibited delayed wound healing and a significantly larger HTS on day 28. Masson staining revealed that there was more collagen deposition in the HTS, and Sirius red staining and IF staining showed a higher ratio of collagen 1/collagen 3 (Col1/Col3) in ΔF508 mice. Real-time RT-PCR showed that the proinflammatory markers were higher in ΔF508 mice in all phases of scar formation, whereas the proliferation marker was similar. Moreover, we harvested the fibroblasts from both mice. Western blotting showed that the expression of Col1 was the same in both mice, and the expression of Col3 was significantly lower in ΔF508 mice. However, in a mechanical overloading condition, the expression of Col1 was significantly higher in ΔF508 mice, and the expression of Col3 was the same in both mice. Taken together, our results indicate that the downregulation of CFTR might affect the function of fibroblasts, resulting in a lower level of collagen type 3 and a higher ratio of Col1/Col3, and thus aggravate the formation of HTSs in mechanical overloading conditions.
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Zhao, Yan, Benjamin Sultan, Robert Vautard, Pascale Braconnot, Huijun J. Wang, and Agnes Ducharne. "Potential escalation of heat-related working costs with climate and socioeconomic changes in China." Proceedings of the National Academy of Sciences 113, no. 17 (April 4, 2016): 4640–45. http://dx.doi.org/10.1073/pnas.1521828113.
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Global climate change will increase the frequency of hot temperatures, impairing health and productivity for millions of working people and raising labor costs. In mainland China, high-temperature subsidies (HTSs) are allocated to employees for each working day in extremely hot environments, but the potential heat-related increase in labor cost has not been evaluated so far. Here, we estimate the potential HTS cost in current and future climates under different scenarios of socioeconomic development and radiative forcing (Representative Concentration Pathway), taking uncertainties from the climate model structure and bias correction into account. On average, the total HTS in China is estimated at 38.6 billion yuan/y (US $6.22 billion/y) over the 1979–2005 period, which is equivalent to 0.2% of the gross domestic product (GDP). Assuming that the HTS standards (per employee per hot day) remain unchanged throughout the 21st century, the total HTS may reach 250 billion yuan/y in the 2030s and 1,000 billion yuan/y in 2100. We further show that, without specific adaptation, the increased HTS cost is mainly determined by population growth until the 2030s and climate change after the mid-21st century because of increasingly frequent hot weather. Accounting for the likely possibility that HTS standards follow the wages, the share of GDP devoted to HTS could become as high as 3% at the end of 21st century.
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Deri, Yi, and Hideki Kawaguchi. "Speed-up of simulation of magnetization process for large-scale HTS undulator of X-FEL based on power-law macro-model." International Journal of Applied Electromagnetics and Mechanics 64, no. 1-4 (December 10, 2020): 985–91. http://dx.doi.org/10.3233/jae-209413.
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The Pure-type HTS undulator is proposed to achieve a high-intensity magnetic field and small size undulator for a compact free-electron laser (FEL). A high precision simulation is required before making the real machine since the sizes and positions are difficult to adjust after the HTSs are magnetized in the cryostat. For this purpose, authors have been developed a numerical simulation code for the magnetization process of HTS undulator of X-FEL based on the power-law macro-model. In this paper, the previously developed simulation code can be speeded up by carefully optimizing the parameters of the power-law macro-model for the 3-HTS magnets model and a large-scale simulation can be performed in an acceptable time by using a multipole expansion for the Biot–Savart law. In addition, for practical applications, the influence of the fluctuation of the magnets thickness and critical current for the electron trajectory are evaluated by using the speed-up simulation code.
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Paidpilli, Mahesh, and Venkat Selvamanickam. "Development of RE-Ba-Cu-O superconductors in the U.S. for ultra-high field magnets." Superconductor Science and Technology 35, no. 4 (February 23, 2022): 043001. http://dx.doi.org/10.1088/1361-6668/ac5162.
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Abstract High-temperature superconductors (HTSs) make it possible to achieve magnetic fields beyond the 23.5 T limit of low-temperature superconductors. For higher energy density, high-performance HTS with J e > 1000 A mm−2 enables reduction in coil winding length and a smaller magnet size. Among HTS, REBa2Cu3O7−δ (REBCO, RE = rare earth) exhibits excellent mechanical properties and superior performance over a wide range of temperatures and magnetic fields. REBCO tapes can be converted to various formats, including round wires. The state-of-the-art REBCO superconductors for ultra-high field magnets, including cable/wire architectures, are reviewed. R&D needs to address the remaining challenges with REBCO superconductors for ultra-high magnetic field applications is discussed.
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Takeda, Y., H. Maeda, K. Ohki, and Y. Yanagisawa. "Review of the temporal stability of the magnetic field for ultra-high field superconducting magnets with a particular focus on superconducting joints between HTS conductors." Superconductor Science and Technology 35, no. 4 (February 25, 2022): 043002. http://dx.doi.org/10.1088/1361-6668/ac5645.
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Abstract Superconducting magnets used in applications such as magnetic resonance imaging (MRI) and nuclear magnetic resonance (NMR) require significant temporal magnetic field stability, which can be achieved when the MRI and NMR magnets are operated in the persistent current mode (persistent-mode) using superconducting joints. However, the ultra-high field MRI and NMR magnets are sometimes operated in the driven mode. Herein, we present an analysis of the temporal magnetic field drift and fluctuations observed for MRI and NMR magnets operating in the driven mode and an exploration of effective methods for stabilizing the temporal magnetic field fluctuations. In the last decade, substantial improvements have been achieved in superconducting joints between high-temperature superconductors (HTSs). These superconducting joints enable the development of persistent-mode ultra-high field magnets using HTS coils. Therefore, we herein review the superconducting joint technology for HTS conductors and describe the results of the persistent-mode operation achieved by a medium-field NMR magnet using an HTS coil. Particularly, the cutting-edge progress achieved concerning HTS superconducting joints, including joining methods, superconducting properties, and future prospects, is highlighted along with the issues that need to be addressed.
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Klein, Ronald D., and Timothy G. Geary. "Recombinant Microorganisms as Tools for High Throughput Screening for Nonantibiotic Compounds." Journal of Biomolecular Screening 2, no. 1 (February 1997): 41–49. http://dx.doi.org/10.1177/108705719700200108.
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Microorganisms were among the first tools used for the discovery of biologically active compounds. Their utility reached a zenith during the era of antibiotic development in the 1950s and 1960s, then declined. Subsequently, a substantial role for microorganisms in the pharmaceutical industry developed with the realization that microbial fermentations were intriguing sources of nonantibiotic natural products. From recombinant DNA technology emerged another important role for microorganisms in pharmaceutical research: the expression of heterologous proteins for therapeutic products or for in vitro high throughput screens (HTSs). Recent developments in cloning, genetics, and expression systems have opened up new applications for recombinant microorganisms in screening for nonantibiotic compounds in HTSs. These screens employ microorganisms that depend upon the function of a heterologous protein for survival under defined nutritional conditions. Compounds that specifically target the heterologous protein can be identified by measuring viability of the microorganism under different nutrient selection. Advantages of this approach include a built-in selection for target selectivity, an easily measured end point that can be used for a multitude of different targets, and compatibility with automation required for HTSs. Mechanism-based HTSs using recombinant microorganisms can also address drug targets that are not readily approachable in other HTS formats, including certain enzymes; ion channels and transporters; and protein::protein, protein::DNA, and protein::RNA interactions.
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Yuan, Shurong, Lei Shi, Bo Yao, Yutong Zhai, Fangyan Li, and Yuefan Du. "Detection of the New Class of Hypersonic Targets under Emerging Hyperspectral Sample Streams: An Unsupervised Isolation Forest Solution." Remote Sensing 14, no. 20 (October 17, 2022): 5191. http://dx.doi.org/10.3390/rs14205191.
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Rapid detection of the new class of hypersonic targets (HTs) presenting unknown military threats in space-based surveillance will guarantee aerospace security. This paper proposes an unsupervised subclass definition and an efficient isolation forest based on an anomalous hyperspectral feature selection (USD-EiForest) algorithm to detect the new class of never-before-seen HTs under emerging hyperspectral sample streams. First, we reveal that the hyperspectral features (HFs) of the new class of HTs have no anomaly characteristics when compared to the globally observed samples while having prominent anomaly characteristics when compared to the subclasses of observed samples. Second, an unsupervised subclass definition method adapted to HTs is utilized to classify the observed samples into several subclasses. Then, an efficient isolation forest is designed to determine whether the data stream sample in each subclass indicates anomaly features that mark the detection of the new class of hypersonic targets (DNHT). Finally, we experiment on the simulated hyperspectral HTs data sets considering the RAM-C II HT as the observed samples and the HTV-2 HT as the unknown samples. The results suggest that the performance of our proposal has competitive advantages in terms of accuracy and detection efficiency.