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https://www.readbyqxmd.com/read/28820699/in-vitro-testing-of-potential-entamoeba-histolytica-pyruvate-phosphate-dikinase-inhibitors
#1
Syazwan Saidin, Nurulhasanah Othman, Rahmah Noordin
Adverse effects and resistance to metronidazole have motivated the search for new antiamoebic agents against Entamoeba histolytica. Control of amoeba growth may be achieved by inhibiting the function of the glycolytic enzyme and pyruvate phosphate dikinase (PPDK). In this study, we screened 10 compounds using an in vitro PPDK enzyme assay. These compounds were selected from a virtual screening of compounds in the National Cancer Institute database. The antiamoebic activity of the selected compounds was also evaluated by determining minimal inhibitory concentrations (MICs) and IC50 values using the nitro-blue tetrazolium reduction assay...
July 31, 2017: American Journal of Tropical Medicine and Hygiene
https://www.readbyqxmd.com/read/28814738/identification-of-novel-non-secosteroidal-vitamin-d-receptor-agonists-with-potent-cardioprotective-effects-and%C3%A2-%C3%AF-%C3%AF-devoid-of-hypercalcemia
#2
Santosh A Khedkar, Mohammed A Samad, Sangita Choudhury, Ji Yoo Lee, Dongsheng Zhang, Ravi I Thadhani, S Ananth Karumanchi, Alan C Rigby, Peter M Kang
Vitamin D regulates many biological processes, but its clinical utility is limited by its hypercalcemic effect. Using a virtual screening platform to search novel chemical probes that activate the vitamin D signaling, we report discovery of novel non-steroidal small-molecule compounds that activate the vitamin D receptor (VDR), but are devoid of hypercalcemia. A lead compound (known as VDR 4-1) demonstrated potent transcriptional activities in a VDR reporter gene assay, and significantly ameliorated cardiac hypertrophy in cell culture studies and in animal models...
August 16, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28814230/virtual-screening-on-mmp-13-led-to-discovering-new-inhibitors-including-a-non-zinc-binding-and-a-micro-molar-one-a-successful-example-of-receptor-selection-according-to-cross-docking-results-for-a-flexible-enzyme
#3
Mohammad Ramezani, Jamal Shamsara
MMP-13 belongs to a large family of proteases called matrix metalloproteinases (MMPs) that degrades type II collagen, the main structural protein of articular cartilage. The main pathologic role of MMP-13 over expression is to contribute to the development of osteoarthritis. To find new inhibitors with possible selectivity for MMP-13 a structure based virtual screening was employed. The inhibitory activities of 11 inhibitors among 19 purchased compounds were approved by enzyme inhibition assay. Our results demonstrated that the CADD (computer aided drug design) could be successfully applied to find new MMP-13 inhibitors using a receptor structure (PDB code: 3O2X) which had been demonstrated a good performance in a cross-docking study...
August 16, 2017: Combinatorial Chemistry & High Throughput Screening
https://www.readbyqxmd.com/read/28814115/neuraminidase-inhibitory-activity-by-compounds-isolated-from-aerial-parts-of-rhinacanthus-nasutus
#4
Hee Jae Kwak, SeonJu Park, Nanyoung Kim, Guijae Yoo, Jun Hyung Park, Youngse Oh, Nguyen Xuan Nhiem, Seung Hyun Kim
Rhinacanthus nasutus (L.) Kurz (Acanthaceae) is known as traditional medicine for the treatment of various diseases, such as cancer, fungal infections, herpes virus infections and several types of skin diseases in South-East Asian countries. In this study, eight compounds 1-8 were isolated from the aerial parts of R. nasutus. The structures of compounds were determined by the spectroscopic methods, including 1D and 2D NMR. The isolated compounds were evaluated for neuraminidase inhibitory activity. Several lignans, 2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1,4-butanediol (5) and 8,8'-bisdihydrosiringenin glucoside (6), significantly inhibited neuraminidase activity, which was comparable to the positive controls, mangiferin and oseltamivir...
August 17, 2017: Natural Product Research
https://www.readbyqxmd.com/read/28813899/the-effects-of-auditory-and-visual-cues-on-timing-synchronicity-for-robotic-rehabilitation
#5
Brittney A English, Ayanna M Howard
In this paper, we explore how the integration of auditory and visual cues can help teach the timing of motor skills for the purpose of motor function rehabilitation. We conducted a study using Amazon's Mechanical Turk in which 106 participants played a virtual therapy game requiring wrist movements. To validate that our results would translate to trends that could also be observed during robotic rehabilitation sessions, we recreated this experiment with 11 participants using a robotic wrist rehabilitation system as means to control the therapy game...
July 2017: IEEE ... International Conference on Rehabilitation Robotics: [proceedings]
https://www.readbyqxmd.com/read/28812259/evolutionary-dynamics-in-the-fungal-polarization-network-a-mechanistic-perspective
#6
REVIEW
Eveline T Diepeveen, Leila Iñigo de la Cruz, Liedewij Laan
Polarity establishment underlies proper cell cycle completion across virtually all organisms. Much progress has been made in generating an understanding of the structural and functional components of this process, especially in model species. Here we focus on the evolutionary dynamics of the fungal polarization protein network in order to determine general components and mechanistic principles, species- or lineage-specific adaptations and the evolvability of the network. The currently available genomic and proteomic screens in a variety of fungal species have shown three main characteristics: (1) certain proteins, processes and functions are conserved throughout the fungal clade; (2) orthologous functions can never be assumed, as various cases have been observed of homologous loci with dissimilar functions; (3) species have, typically, various species- or lineage-specific proteins incorporated in their polarization network...
August 15, 2017: Biophysical Reviews
https://www.readbyqxmd.com/read/28810126/combined-virtual-screening-and-substructure-search-for-discovery-of-novel-fabp4-inhibitors
#7
Haiyan Cai, Ting Wang, Zhuo Yang, Zhijian Xu, Guimin Wang, Heyao Wang, Weiliang Zhu, Kaixian Chen
Fatty acid-binding protein 4 (FABP4, AFABP) is a potential drug target for diabetes and atherosclerosis. In this study, a series of novel FABP4 inhibitors were discovered through combining virtual screening and substructure search. Seventeen compounds exhibited FABP4 inhibitory activities with IC50 <10 μM, among which eleven compounds showed high selectivity against FABP3. The best compound 36b displayed an IC50 value of 1.5 μM. Molecular docking and point mutation studies revealed that Gln95, Arg126 and Tyr128 play key roles for these compounds binding with FABP4...
August 15, 2017: Journal of Chemical Information and Modeling
https://www.readbyqxmd.com/read/28809696/real-time-view-correction-for-mobile-devices
#8
Thomas Schops, Martin R Oswald, Pablo Speciale, Shuoran Yang, Marc Pollefeys
We present a real-time method for rendering novel virtual camera views from given RGB-D (color and depth) data of a different viewpoint. Missing color and depth information due to incomplete input or disocclusions is efficiently inpainted in a temporally consistent way. The inpainting takes the location of strong image gradients into account as likely depth discontinuities. We present our method in the context of a view correction system for mobile devices, and discuss how to obtain a screen-camera calibration and options for acquiring depth input...
August 10, 2017: IEEE Transactions on Visualization and Computer Graphics
https://www.readbyqxmd.com/read/28809439/in-silico-profiling-of-the-biological-activities-of-amaryllidaceae-alkaloids
#9
Eman Shawky
OBJECTIVES: The large number of publications about Amaryllidaceae alkaloids reflects the abundance and variety in biological activity of these alkaloids. An in-silico approach was implemented in this work to rationalize the individual alkaloids to molecular biological activity. METHODS: A database was generated containing 313 Amaryllidaceae alkaloids which were then subjected to in-silico-validated structure-based virtual screening using extra precision (XP) approach of Glide docking program...
August 15, 2017: Journal of Pharmacy and Pharmacology
https://www.readbyqxmd.com/read/28809009/docking-and-virtual-screening-in-drug-discovery
#10
Maria Kontoyianni
Stages in a typical drug discovery organization include target selection, hit identification, lead optimization, preclinical and clinical studies. Hit identification and lead optimization are very much intertwined with computational modeling. Structure-based virtual screening (VS) has been a staple for more than a decade now in drug discovery with its underlying computational technique, docking, extensively studied. Depending on the objective, the parameters for VS may change, but the overall protocol is very straightforward...
2017: Methods in Molecular Biology
https://www.readbyqxmd.com/read/28808488/predictive-factors-for-a-successful-diagnostic-bronchoscopy-of-ground-glass-nodules
#11
Toshiyuki Nakai, Yuji Matsumoto, Fumi Suzuk, Takaaki Tsuchida, Takehiro Izumo
INTRODUCTION: Since the National Lung Screening Trial demonstrated the utility of low-dose computed tomography screening for lung cancer, the detection rate of ground-glass nodules (GGNs) has increased. Endobronchial ultrasound with a guide sheath (EBUS-GS) is widely performed to diagnose peripheral pulmonary lesions, but there are not enough reports on the predictive ability of EBUS-GS in diagnosing GGNs. The aim of this study is to investigate the predictive factors for a successful diagnostic bronchoscopy for GGNs...
July 2017: Annals of Thoracic Medicine
https://www.readbyqxmd.com/read/28808272/a-combinatorial-approach-for-the-discovery-of-cytochrome-p450-2d6-inhibitors-from-nature
#12
Johannes Hochleitner, Muhammad Akram, Martina Ueberall, Rohan A Davis, Birgit Waltenberger, Hermann Stuppner, Sonja Sturm, Florian Ueberall, Johanna M Gostner, Daniela Schuster
The human cytochrome P450 2D6 (CYP2D6) enzyme is part of phase-I metabolism and metabolizes at least 20% of all clinically relevant drugs. Therefore, it is an important target for drug-drug interaction (DDI) studies. High-throughput screening (HTS) assays are commonly used tools to examine DDI, but show certain drawbacks with regard to their applicability to natural products. We propose an in silico - in vitro workflow for the reliable identification of natural products with CYP2D6 inhibitory potential. In order to identify candidates from natural product-based databases that share similar structural features with established inhibitors, a pharmacophore model was applied...
August 14, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28806082/the-discovery-of-novel-antimalarial-aminoxadiazoles-as-a-promising-nonendoperoxide-scaffold
#13
Elena Sandoval, María José Lafuente-Monasterio, María J Almela, Pablo Castañeda, María Belén Jiménez Díaz, María S Martínez-Martínez, Jaume Vidal, Íñigo Angulo-Barturen, Paul Bamborough, Jeremy Burrows, Nicholas Cammack, María J Chaparro, José M Coterón, Cristina de Cozar, Benigno Crespo, Beatriz Díaz, Gerard Drewes, Esther Fernández, Santiago Ferrer-Bazaga, María Teresa Fraile, Francisco J Gamo, Sonja Ghidelli-Disse, Rubén Gómez, John Haselden, Sophie Huss, María Luisa León, Jaime de Mercado, Simon J F Macdonald, José Ignacio Martín Hernando, Sara Prats, Margarita Puente, Anne Rodríguez, Juan C de la Rosa, Lourdes Rueda, Carolyn Selenski, Paul Willis, David M Wilson, Michael Witty, Félix Calderón
Since the appearance of resistance to the current front-line antimalarial treatments, ACTs (artemisinin combination therapies), the discovery of novel chemical entities to treat the disease is recognized as a major global health priority. From the GSK antimalarial set, we identified an aminoxadiazole with an antiparasitic profile comparable with artemisinin (1), with no cross-resistance in a resistant strains panel and a potential new mode of action. A medicinal chemistry program allowed delivery of compounds such as 19 with high solubility in aqueous media, an acceptable toxicological profile, and oral efficacy...
August 14, 2017: Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/28805447/performance-on-naturalistic-virtual-reality-tasks-depends-on-global-cognitive-functioning-as-assessed-via-traditional-neurocognitive-tests
#14
Jorge Oliveira, Pedro Gamito, Daniyal M Alghazzawi, Habib M Fardoun, Pedro J Rosa, Tatiana Sousa, Luís Felipe Picareli, Diogo Morais, Paulo Lopes
This investigation sought to understand whether performance in naturalistic virtual reality tasks for cognitive assessment relates to the cognitive domains that are supposed to be measured. The Shoe Closet Test (SCT) was developed based on a simple visual search task involving attention skills, in which participants have to match each pair of shoes with the colors of the compartments in a virtual shoe closet. The interaction within the virtual environment was made using the Microsoft Kinect. The measures consisted of concurrent paper-and-pencil neurocognitive tests for global cognitive functioning, executive functions, attention, psychomotor ability, and the outcomes of the SCT...
August 14, 2017: Applied Neuropsychology. Adult
https://www.readbyqxmd.com/read/28802482/recent-advances-on-cdk-inhibitors-an-insight-by-means-of-in-silico-methods
#15
REVIEW
Marco Tutone, Anna Maria Almerico
The cyclin dependent kinases (CDKs) are a small family of serine/threonine protein kinases that can act as a potential therapeutic target in several proliferative diseases, including cancer. This short review is a survey on the more recent research progresses in the field achieved by using in silico methods. All the "armamentarium" available to the medicinal chemists (docking protocols and molecular dynamics, fragment-based, de novo design, virtual screening, and QSAR) has been employed to the discovery of new, potent, and selective inhibitors of cyclin dependent kinases...
August 4, 2017: European Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/28800346/how-should-a-virtual-agent-present-psychoeducation-influence-of-verbal-and-textual-presentation-on-adherence
#16
Myrthe L Tielman, Mark A Neerincx, Marieke van Meggelen, Ingmar Franken, Willem-Paul Brinkman
BACKGROUND AND OBJECTIVE: With the rise of autonomous e-mental health applications, virtual agents can play a major role in improving trustworthiness, therapy outcome and adherence. In these applications, it is important that patients adhere in the sense that they perform the tasks, but also that they adhere to the specific recommendations on how to do them well. One important construct in improving adherence is psychoeducation, information on the why and how of therapeutic interventions...
August 4, 2017: Technology and Health Care: Official Journal of the European Society for Engineering and Medicine
https://www.readbyqxmd.com/read/28799773/molecular-structuring-and-phase-transition-of-lipid-based-formulations-upon-water-dispersion-a-coarse-grained-molecular-dynamics-simulation-approach
#17
Per Larsson, Linda Alskär, Christel A S Bergström
The internal molecular structure of lipid-based formulations (LBFs) is poorly understood. In this work we aimed at establishing coarse-grained molecular dynamics simulations as a tool for rapid screening and investigation of the internal environment of these formulations. In order to study complex LBFs composed of different kinds of lipids we simulated a number of systems containing either medium-chain or long-chain lipids with varying proportions of tri-, di- and monoglycerides. Structural and dynamic measurements and analyses identified that the internal environment in a mixture of lipids was locally ordered even in the absence of water, which might explain some of the previously reported effects on drug solubility in these systems...
August 11, 2017: Molecular Pharmaceutics
https://www.readbyqxmd.com/read/28791625/language-driven-anticipatory-eye-movements-in-virtual-reality
#18
Nicole Eichert, David Peeters, Peter Hagoort
Predictive language processing is often studied by measuring eye movements as participants look at objects on a computer screen while they listen to spoken sentences. This variant of the visual-world paradigm has revealed that information encountered by a listener at a spoken verb can give rise to anticipatory eye movements to a target object, which is taken to indicate that people predict upcoming words. The ecological validity of such findings remains questionable, however, because these computer experiments used two-dimensional stimuli that were mere abstractions of real-world objects...
August 8, 2017: Behavior Research Methods
https://www.readbyqxmd.com/read/28789739/teamstepps-virtual-teams-interactive-virtual-team-training-and-practice-for-health-professional-learners
#19
Rachel A Umoren, Julie A Poore, Linda Sweigart, Natalia Rybas, Evalyn Gossett, Miles Johnson, Martina Allen, Patricia J Scott, Barbara Truman, Rohit Das
Medical errors because of communication failure are common in health care settings. Teamwork training, such as Team Strategies and Tools to Enhance Performance and Patient Safety (TeamSTEPPS), improves team performance and patient outcomes. Academic institutions seek high-quality, low-cost curricula for interprofessional education (IPE) to prepare learners for clinical experiences before and after graduation; however, most IPE curricula involve lectures, simple tabletop exercises, and in-person simulations and are not readily accessible to geographically distributed and asynchronously engaged learners...
August 1, 2017: Creative Nursing
https://www.readbyqxmd.com/read/28775266/in-silico-model-of-the-human-clc-kb-chloride-channel-pore-mapping-biostructural-pathology-and-drug-screening
#20
Maxime Louet, Sara Bitam, Naziha Bakouh, Yohan Bignon, Gabrielle Planelles, David Lagorce, Maria A Miteva, Dominique Eladari, Jacques Teulon, Bruno O Villoutreix
The human ClC-Kb channel plays a key role in exporting chloride ions from the cytosol and is known to be involved in Bartter syndrome type 3 when its permeation capacity is decreased. The ClC-Kb channel has been recently proposed as a potential therapeutic target to treat hypertension. In order to gain new insights into the sequence-structure-function relationships of this channel, to investigate possible impacts of amino-acid substitutions, and to design novel inhibitors, we first built a structural model of the human ClC-Kb channel using comparative modeling strategies...
August 3, 2017: Scientific Reports
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