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Journal articles on the topic 'HTVS'

Author: Grafiati

Published: 11 September 2023

Last updated: 25 July 2025

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1

Rahemtulla, Hughes-Riley, and Dias. "Developing a Vibration-Sensing Yarn for Monitoring Hand-Transmitted Vibrations." Proceedings 32, no. 1 (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 manuf

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Khetan, Abhishek. "High-Throughput Virtual Screening of Quinones for Aqueous Redox Flow Batteries: Status and Perspectives." Batteries 9, no. 1 (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 qui

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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 (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

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Puri, Sonakshi, Shivani Kirad, Mohammed Muzaffar-Ur-Rehman, et al. "Lipogenic stearoyl-CoA desaturase-1 (SCD1) targeted virtual screening for chemical inhibitors: molecular docking / dynamics simulation and in vitro assessment of anti-NAFLD efficacy." RSC Advances 14, no. 43 (2024): 31797–808. http://dx.doi.org/10.1039/d4ra06037g.

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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 (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 lear

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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 (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 t

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Dubey, Amit, Maha M. Alawi, Thamir A. Alandijany, et al. "Exploration of Microbially Derived Natural Compounds against Monkeypox Virus as Viral Core Cysteine Proteinase Inhibitors." Viruses 15, no. 1 (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 we

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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 (2015): 292–301. http://dx.doi.org/10.2174/1570180811666141001005402.

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Al Fayi, Majed Saad, та Mishari Alshyarba. "Selective Dual Inhibition of TNKS1 and CDK8 by TCS9725 Attenuates STAT1/β-Catenin/TGFβ1 Signaling in Renal Cancer". Current Issues in Molecular Biology 47, № 6 (2025): 463. https://doi.org/10.3390/cimb47060463.

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Background: Tankyrase (TNKS1) regulates the WNT/β-catenin pathway, while CDK8 is a transcriptional regulator overexpressed in renal cell carcinoma (RCC). This study aims to identify novel dual inhibitors of tankyrase and Cyclin-dependent kinase 8 (CDK8), utilizing bioinformatics and in vitro methods and to assess their efficiency in renal cancer cells. Methods: To identify leads, the ChemBridge library was screening using high-throughput virtual screening (HTVS), which was followed by protein–ligand interaction analysis, Molecular Dynamics (MD) simulation, and Gibbs binding free energy estimat

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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 (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

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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,

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Timiri, Ajay Kumar, Syed Hussain Basha, Rana Abdelnabi, et al. "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 (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 fo

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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 (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 str

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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 (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, Ficher

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Vadivelu, Annapoorna. "Structure-based virtual screening approach for identifying DNA gyrase inhibitors of mycobacterium tuberculosis." International Journal of Biomedical Investigation 7, no. 1 (2024): 32–39. http://dx.doi.org/10.31531/2581-4745.1000153.

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To combat drug resistance tuberculosis, new drugs and methodologies are emerging. The present study focuses on identifying new chemical entity with potent DNA gyrase inhibitory activity. DNA gyrase is a type II topoisomerase enzyme, which encodes two subunits namely gyrA and gyrB, former contains tyrosine active site, which is essential for cleavage and relegation of DNA, while the latter is required for ATP hydrolysis. A small library of 485 compounds were designed and docked into DNA gyrase core in order to identify the potential inhibitor against target enzyme. Molecular docking was perform

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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 (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 per

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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 (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-dengu

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Jiao, Xinan, and Aiden Chen. "Computational Screening and Design of Metal-Organic Frameworks for CO2 Separation from Flue Gas." Applied and Computational Engineering 123, no. 1 (2025): 88–99. https://doi.org/10.54254/2755-2721/2025.19579.

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Rising CO2 levels, largely from flue gas emissions, are a significant contributor to global climate change. Adsorption using Metal-Organic Frameworks (MOFs) offers a promising solution for CO2 capture due to their high surface area, tunable porosity, and selectivity. To streamline the discovery of efficient MOFs, we developed a high-throughput virtual screening (HTVS) pipeline by integrating Grand-Canonical Monte Carlo (GCMC) simulations, molecular modeling and machine learning. We screened a filtered subset of the CoREMOF database and a user-defined hypothetical MOF bank to identify candidate

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Natolotriniavo Tendrinarisoa RANDRIAMAMISOLONIRINA, Olivier Fridolin MAMINIAINA, Andriambandaina Abel ANDRIANTSIMAHAVANDY, and Mirantsoa Suzanne RAZAFINDRAFARA. "Application of computer-aided drug design in drug discovery and development: Updating knowledge." GSC Advanced Research and Reviews 21, no. 1 (2024): 209–27. http://dx.doi.org/10.30574/gscarr.2024.21.1.0360.

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Coronavirus (CoV) diseases are widespread throughout the world and have caused considerable socio-economic disruptions. For this reason, efforts have been made to develop a direct or indirect antiviral drugs against these diseases. However, no specific antiviral drug has yet been approved by the Food and Drug Administration (FDA) for CoV infections. Thus, the challenge in discovering therapeutic molecules against these infections remains pertinent. Computer-aided drug design (CADD) is one of the modern techniques for drug discovery and development. It accelerates the process, minimizes costs,

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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 pa

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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. Met

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Bobrovs, Raitis, Jekaterina Bolsakova, Jhon Alexander Rodriguez Buitrago, et al. "Structure-based identification of salicylic acid derivatives as malarial threonyl tRNA-synthetase inhibitors." PLOS ONE 19, no. 4 (2024): e0296995. http://dx.doi.org/10.1371/journal.pone.0296995.

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Emerging resistance to existing antimalarial drugs drives the search for new antimalarials, and protein translation is a promising pathway to target. Threonyl t-RNA synthetase (ThrRS) is one of the enzymes involved in this pathway, and it has been validated as an anti-malarial drug target. Here, we present 9 structurally diverse low micromolar Plasmodium falciparum ThrRS inhibitors that were identified using high-throughput virtual screening (HTVS) and were verified in a FRET enzymatic assay. Salicylic acid-based compound (LE = 0.34) was selected as a most perspective hit and was subjected to

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Wu, Kejue, Yinfeng Guo, Tiefeng Xu, et al. "Structure-Based Virtual Screening for Methyltransferase Inhibitors of SARS-CoV-2 nsp14 and nsp16." Molecules 29, no. 10 (2024): 2312. http://dx.doi.org/10.3390/molecules29102312.

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The ongoing COVID-19 pandemic still threatens human health around the world. The methyltransferases (MTases) of SARS-CoV-2, specifically nsp14 and nsp16, play crucial roles in the methylation of the N7 and 2′-O positions of viral RNA, making them promising targets for the development of antiviral drugs. In this work, we performed structure-based virtual screening for nsp14 and nsp16 using the screening workflow (HTVS, SP, XP) of Schrödinger 2019 software, and we carried out biochemical assays and molecular dynamics simulation for the identification of potential MTase inhibitors. For nsp14, we

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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 (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 proces

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Karkoutly, Omar, Anupam Dhasmana, Kyle Doxtater, et al. "Abstract 3357: Identification and validation of novel molecular inhibitors from the DrugBank drug library." Cancer Research 82, no. 12_Supplement (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 r

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Kitaguchi, Hitoshi, and Hiroaki Kumakura. "Advances in Bi-Based High-Tc Superconducting Tapes and Wires." MRS Bulletin 26, no. 2 (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

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Rock, Clare, Bryce A. Small, Yea-Jen Hsu, et al. "Evaluating accuracy of sampling strategies for fluorescent gel monitoring of patient room cleaning." Infection Control & Hospital Epidemiology 40, no. 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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Medina-Ruiz, Daniella, Berenice Erreguin-Luna, Francisco Luna-Vázquez, Antonio Romo-Mancillas, Alejandra Rojas-Molina та 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, № 5 (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 fo

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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 (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: Q2tes

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Alturki, Norah A., Mutaib M. Mashraqi, Ahmad Alzamami, et al. "In-Silico Screening and Molecular Dynamics Simulation of Drug Bank Experimental Compounds against SARS-CoV-2." Molecules 27, no. 14 (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 quest

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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 (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 w

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Ramos, Joao, Jayaraman Muthukumaran, Filipe Freire, et al. "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 (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.

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Ayipo, Yusuf Oloruntoyin, Waleed A. Alananzeh, Zuliah Abiola Abdulsalam, et al. "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 (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 scor

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Chaitra, Sarika* and Priyanka Purkayastha. "DIFFERENTIAL STRUCTURAL INTERACTIONS OF THREE-FINGER FAMILY PROTEINS FROM SNAKE VENOMS ON ACETYLCHOLINE RECEPTORS." INTERNATIONAL JOURNAL OF ENGINEERING SCIENCES & RESEARCH TECHNOLOGY 6, no. 11 (2017): 169–76. https://doi.org/10.5281/zenodo.1042106.

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Three-finger toxin (short and long neurotoxins) belongs to a super-family of non-enzymatic proteins found in all families of snakes. They have common three-dimensional structures of three beta-stranded loops extending from a central core containing all four conserved disulphide bonds. Despite the common scaffold, they bind to neuronal and muscle receptors with varying binding affinities and exhibit a wide variety of biological activities. In the present studies, we have mapped the binding site residues on short and long neurotoxins by analyzing the docking models of the proteins with nicotinic

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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 (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 iden

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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 (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 pr

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Rashid, Mohammad, Md Athar, Afzal Hussain, Norah Almadani, and Ashfaq Hussain. "A recent tactic for searching CDK-7 kinase inhibitor by NCI database screening." Journal of the Serbian Chemical Society, no. 00 (2023): 83. http://dx.doi.org/10.2298/jsc230624083r.

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The present study was based on an exploration of NCI database for searching specific CDK-7 kinase inhibitor by HTVS, SP, XP, molecular docking, molecular dynamic simulation, and ADMET evaluation. The best CDK-7 kinase inhibitors (NCI613391, NCI169676, NCI281246, NCI339580) were identified via NCI database screening. The stability of binding interaction between receptor protein and protein-ligand complex of potent finding compounds (NCI613391) further confirmed by dynamics simulations and MM-GBSA. The RMSD value of receptor and receptor-ligand complexes was analyzed, and it revealed the stabili

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Dr., Dinesh Kawade* Shikha Shahu Shriya Bagh Yashika Bhattad Sejal Kshirsagar. "In-Silico Study of Zingiber Officinale for Its Anti-Diabetic Activity." International Journal of Pharmaceutical Sciences 3, no. 4 (2025): 2767–89. https://doi.org/10.5281/zenodo.15268380.

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Today, diabetes is recognized as a prevalent and major disease condition worldwide. According to recent WHO studies, approximately 422 million people globally suffer from diabetes, with the majority residing in low- and middle-income countries, and diabetes directly causes 1.5 million deaths annually. The use of computational techniques in the drug discovery and development process is increasingly being implemented and appreciated. Terms such as computer-aided drug design (CADD) are commonly applied in this area. In-silico virtual screening, or high-throughput virtual screening (HTVS), has eme

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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 (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/prot

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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 (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 differe

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Adam, Gregory C., Juncai Meng, Joseph M. Rizzo, et al. "Use of High-Throughput Mass Spectrometry to Reduce False Positives in Protease uHTS Screens." Journal of Biomolecular Screening 20, no. 2 (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

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Bafekry, Asadollah, Daniela Gogova, Mohamed M. Fadlallah, et al. "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), C<sub>3</sub>N, BC<sub>3</sub> and h-BN monolayers are investigated using van der Waals density functional theory calculations.

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Kang, Sungwoo, та Sun Lee. "초등영어 수업 주체와 영어 학습부진 개선 주체에 대한 초등교사들의 인식에 관한 연구". Korea Association of Primary English Education 28, № 4 (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, whil

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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 (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). Re

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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 (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

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Ganiyou, Adenidji, Koffi Alexis Respect Kouassi, Essoh Akpa Eugene, N’Guessan Boka Robert, and Kone Soleymane. "Identification of Potential Candida albicans Inhibitors Through Pharmacophore Modeling and Virtual Screening Techniques." International Research Journal of Pure and Applied Chemistry 26, no. 1 (2025): 78–113. https://doi.org/10.9734/irjpac/2025/v26i1899.

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Fungal infections have increased significantly in recent years and represent a major threat to human health. A large number of these infections are caused by the opportunistic pathogen Candida albicans. Lanosterol 14-alpha demethylase (CYP51), a critical enzyme in the cytochrome P450 family, is a well-established target for antifungal drugs. However, the development of resistance to current antifungal treatments has created an urgent need to develop new inhibitors that are more effective and less likely to promote the emergence of resistance in candida albicans. Azoles are a large and relative

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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 plan

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Hakami, Mohammed Ageeli, Ali Hazazi, Fawaz Albloui, et al. "Delineated 3-1-BenCarMethInYlPro-Phosphonic Acid’s Adroit Activity against Lung Cancer through Multitargeted Docking, MM\GBSA, QM-DFT and Multiscale Simulations." International Journal of Molecular Sciences 25, no. 1 (2024): 592. http://dx.doi.org/10.3390/ijms25010592.

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Lung cancer is a pervasive and challenging disease with limited treatment options, with global health challenges often present with complex molecular profiles necessitating the exploration of innovative therapeutic strategies. Single-target drugs have shown limited success due to the heterogeneity of this disease. Multitargeted drug designing is imperative to combat this complexity by simultaneously targeting multiple target proteins and pathways, which can enhance treatment efficacy and overcome resistance by addressing the dynamic nature of the disease and stopping tumour growth and spread.

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Almasoudi, Hassan Hussain, Mohammed H. Nahari, Abdulfattah Yahya M. Alhazmi, Saleh Hussain A. Almasabi, Fares Saeed H. Al-Mansour, and Mohammed Ageeli Hakami. "Delineating Pixantrone Maleate’s adroit activity against cervical cancer proteins through multitargeted docking-based MM\GBSA, QM-DFT and MD simulation." PLOS ONE 18, no. 12 (2023): e0295714. http://dx.doi.org/10.1371/journal.pone.0295714.

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Cervical cancer poses a substantial worldwide health challenge, especially in low- and middle-income nations, caused by high-risk types of human papillomavirus. It accounted for a significant percentage of cancer-related deaths among women, particularly in areas with limited healthcare resources, necessitating innovative therapeutic approaches, and single-targeted studies have produced significant results, with a considerable chance of developing resistance. Therefore, the multitargeted studies can work as a beacon of hope. This study is focused on performing the multitargeted molecular dockin

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