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https://www.readbyqxmd.com/read/28106794/a-thoroughly-validated-virtual-screening-strategy-for-discovery-of-novel-hdac3-inhibitors
#1
Huabin Hu, Jie Xia, Dongmei Wang, Xiang Simon Wang, Song Wu
Histone deacetylase 3 (HDAC3) has been recently identified as a potential target for the treatment of cancer and other diseases, such as chronic inflammation, neurodegenerative diseases, and diabetes. Virtual screening (VS) is currently a routine technique for hit identification, but its success depends on rational development of VS strategies. To facilitate this process, we applied our previously released benchmarking dataset, i.e., MUBD-HDAC3 to the evaluation of structure-based VS (SBVS) and ligand-based VS (LBVS) combinatorial approaches...
January 18, 2017: International Journal of Molecular Sciences
https://www.readbyqxmd.com/read/28106753/naphthalimides-selectively-inhibit-the-activity-of-bacterial-replicative-dna-ligases-and-display-bactericidal-effects-against-tubercle-bacilli
#2
Malgorzata Korycka-Machala, Marcin Nowosielski, Aneta Kuron, Sebastian Rykowski, Agnieszka Olejniczak, Marcin Hoffmann, Jaroslaw Dziadek
The DNA ligases, enzymes that seal breaks in the backbones of DNA, are essential for all organisms, however bacterial ligases essential for DNA replication use β-nicotinamide adenine dinucleotide as their co-factor, whereas those that are essential in eukaryotes and viruses use adenosine-5'-triphosphate. This fact leads to the conclusion that NAD⁺-dependent DNA ligases in bacteria could be targeted by their co-factor specific inhibitors. The development of novel alternative medical strategies, including new drugs, are a top priority focus areas for tuberculosis research due to an increase in the number of multi-drug resistant as well as totally drug resistant tubercle bacilli strains...
January 17, 2017: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
https://www.readbyqxmd.com/read/28105916/gpcrs-from-fusarium-graminearum-detection-modeling-and-virtual-screening-the-search-for-new-routes-to-control-head-blight-disease
#3
Emmanuel Bresso, Roberto Togawa, Kim Hammond-Kosack, Martin Urban, Bernard Maigret, Natalia Florencio Martins
BACKGOUND: Fusarium graminearum (FG) is one of the major cereal infecting pathogens causing high economic losses worldwide and resulting in adverse effects on human and animal health. Therefore, the development of new fungicides against FG is an important issue to reduce cereal infection and economic impact. In the strategy for developing new fungicides, a critical step is the identification of new targets against which innovative chemicals weapons can be designed. As several G-protein coupled receptors (GPCRs) are implicated in signaling pathways critical for the fungi development and survival, such proteins could be valuable efficient targets to reduce Fusarium growth and therefore to prevent food contamination...
December 15, 2016: BMC Bioinformatics
https://www.readbyqxmd.com/read/28101620/-home-based-telerehabilitation-after-stroke
#4
M Keidel, F Vauth, J Richter, B Hoffmann, H Soda, B Griewing, M Scibor
The use of modern information and telecommunication technologies enables telerehabilitation of neurological deficits in the domestic environment. The current state of studies on rehabilitative teletherapy for improvement of motor function and mobility deficits due to stroke is reviewed. Two neurolinguistic proof of concept studies investigating the efficacy of online interactive telespeech therapy are reported, which compared virtual screen to screen interactive telerehabilitation of aphasia after stroke and dysarthrophonia in Parkinson's disease to conventional face to face rehabilitation...
January 18, 2017: Der Nervenarzt
https://www.readbyqxmd.com/read/28097901/skin-whitening-agents-medicinal-chemistry-perspective-of-tyrosinase-inhibitors
#5
Thanigaimalai Pillaiyar, Manoj Manickam, Vigneshwaran Namasivayam
Melanogenesis is a process to synthesize melanin, which is a primary responsible for the pigmentation of human skin, eye and hair. Although numerous enzymatic catalyzed and chemical reactions are involved in melanogenesis process, the enzymes such as tyrosinase and tyrosinase-related protein-1 (TRP-1) and TRP-2 played a major role in melanin synthesis. Specifically, tyrosinase is a key enzyme, which catalyzes a rate-limiting step of the melanin synthesis, and the downregulation of tyrosinase is the most prominent approach for the development of melanogenesis inhibitors...
December 2017: Journal of Enzyme Inhibition and Medicinal Chemistry
https://www.readbyqxmd.com/read/28094913/inhibition-of-pax2-transcription-activation-with-a-small-molecule-that-targets-the-dna-binding-domain
#6
Edward Grimley, Chenzhong Liao, Egon J Ranghini, Zaneta Nikolovska-Coleska, Gregory R Dressler
The Pax gene family encodes DNA binding transcription factors that control critical steps in embryonic development and differentiation of specific cell lineages. Often, Pax proteins are re-expressed or ectopically expressed in cancer and other diseases of abnormal proliferation, making them attractive targets for tissue specific inhibition by small molecules. In this report, we used a homology model of the Pax2 paired domain and a virtual screen to identify small molecules that can inhibit binding of the paired domain to DNA and Pax2 mediated transcription activation...
January 17, 2017: ACS Chemical Biology
https://www.readbyqxmd.com/read/28094550/pharmacophore-modelling-atom-based-3d-qsar-generation-and-virtual-screening-of-molecules-projected-for-mpges-1-inhibitory-activity
#7
S Misra, M Saini, H Ojha, D Sharma, K Sharma
COX-2 inhibitors exhibit anticancer effects in various cancer models but due to the adverse side effects associated with these inhibitors, targeting molecules downstream of COX-2 (such as mPGES-1) has been suggested. Even after calls for mPGES-1 inhibitor design, to date there are only a few published inhibitors targeting the enzyme and displaying anticancer activity. In the present study, we have deployed both ligand and structure-based drug design approaches to hunt novel drug-like candidates as mPGES-1 inhibitors...
January 17, 2017: SAR and QSAR in Environmental Research
https://www.readbyqxmd.com/read/28093976/chemoinformatics-profiling-of-the-chromone-nucleus-as-a-mao-b-a2aar-dual-binding-scaffold
#8
Maykel Cruz-Monteagudo, Fernanda Borges, M Natália D S Cordeiroc, Aliuska Morales Helguerad, Eduardo Tejerab, Cesar Paz-Y-Miñob, Aminael Sánchez-Rodrígueze, Yunier Perera-Sardiñaf, Yunierkis Perez-Castillo
BACKGROUND: In the context of the current drug discovery efforts to find disease modifying therapies for Parkinson´s disease (PD) the current single target strategy has proved inefficient. Consequently, the search for multi-potent agents is attracting more and more attention due to the multiple pathogenetic factors implicated in PD. Multiple evidences points to the dual inhibition of the monoamine oxidase B (MAO-B), as well as adenosine A2A receptor (A2AAR) blockade, as a promising approach to prevent the neurodegeneration involved in PD...
January 16, 2017: Current Neuropharmacology
https://www.readbyqxmd.com/read/28092830/trpv1-antagonism-by-piperazinyl-aryl-compounds-a-topomer-comfa-study-and-its-use-in-virtual-screening-for-identification-of-novel-antagonists
#9
Rajendra Kristam, Shashidhar N Rao, Anne Sudha D'Cruz, Vijayalakshmi Mahadevan, Vellarkad N Viswanadhan
Transient Receptor Potential Vanilloid, member 1 (TRPV1), is a non-selective cation channel belonging to the transient receptor potential (TRP) family of ion channels. It occurs in the peripheral and central nervous system, activated by a variety of exogenous and endogenous stimuli, thus playing a key role in transmission of pain. This has been a target for chronic pain since more than a decade and a number of antagonists that progressed into clinical trials have failed due to the unexpected side effect of core body temperature rise, thus halting progress in this field...
January 7, 2017: Journal of Molecular Graphics & Modelling
https://www.readbyqxmd.com/read/28089506/evaluation-of-the-predictive-value-of-placental-vascularisation-indices-derived-from-3-dimensional-power-doppler-whole-placental-volume-scanning-for-prediction-of-pre-eclampsia-a-systematic-review-and-meta-analysis
#10
K A Eastwood, C Patterson, A J Hunter, D R McCance, I S Young, V A Holmes
Pre-eclampsia remains a leading cause of maternal and fetal morbidity and mortality. This systematic review aims to evaluate the ability of placental vascularisation indices (PVIs) derived from 3D power Doppler whole placental volume scanning to predict early, late and any-onset pre-eclampsia (PE). The following databases were searched: MEDLINE, EMBASE and Web of Science. Studies selected for inclusion measured PVIs: Vascularisation Index (%) (VI) and/or Flow Index (FI) and/or Vascularisation Flow Index (VFI) derived from 3D power Doppler whole placental volume scanning via Virtual Organ Computer-aided Analysis (VOCAL) technique prior to diagnosis of PE...
January 5, 2017: Placenta
https://www.readbyqxmd.com/read/28089348/shape-based-virtual-screening-synthesis-and-evaluation-of-novel-pyrrolone-derivatives-as-antiviral-agents-against-hcv
#11
Marcella Bassetto, Pieter Leyssen, Johan Neyts, Mark M Yerukhimovich, David N Frick, Andrea Brancale
A ligand-based approach was applied to screen in silico a library of commercially available compounds, with the aim to find novel inhibitors of the HCV replication starting from the study of the viral NS3 helicase. Six structures were selected for evaluation in the HCV subgenomic replicon assay and one hit was found to inhibit the HCV replicon replication in the low micromolar range. A small series of new pyrrolone compounds was designed and synthesised, and novel structures were identified with improved antiviral activity...
January 3, 2017: Bioorganic & Medicinal Chemistry Letters
https://www.readbyqxmd.com/read/28089347/virtual-screening-and-experimental-validation-identify-novel-modulators-of-nuclear-receptor-rxr%C3%AE-from-drugbank-database
#12
Dan Xu, Lijun Cai, Shangjie Guo, Lei Xie, Meimei Yin, Ziwen Chen, Hu Zhou, Ying Su, Zhiping Zeng, Xiaokun Zhang
Retinoid X receptor alpha (RXRα), an important ligand-dependent transcription factor, plays a critical role in the development of various cancers and metabolic and neurodegenerative diseases. Therefore, RXRα represents one of the most important targets in modern drug discovery. In this study, Drugbank 2.0 with 1280 old drugs were virtually screened by Glide according to the crystal structure of ligand-binding domain (LBP) of RXRα. 15 compounds selected were tested for their binding and transcriptional activity toward RXRα by Biacore and reporter gene assay, respectively...
December 26, 2016: Bioorganic & Medicinal Chemistry Letters
https://www.readbyqxmd.com/read/28077888/molecular-dynamic-screening-sesquiterpenoid-pogostemon-herba-as-suggested-cyclooxygenase-inhibitor
#13
Sentot Joko Raharjo, Takeshi Kikuchi
OBJECTIVE: Virtual molecular dynamic sesquiterpenoid Pogostemon Herba (CID56928117, CID94275, CID107152, and CID519743) have screening as cyclooxygenase (COX-1/COX-2) selective inhibitor. METHODS: Molecular interaction studies sesquiterpenoid compounds with COX-1 and COX-2 were using the molecular docking tools by Hex 8.0 and interactions were further visualized using by Discovery Studio Client 3.5 software tool and Virtual Molecular Dynamic 1.9.1 software. The binding energy calculation of molecular dynamic interaction was calculated by AMBER12 software...
October 2016: Acta Informatica Medica: AIM
https://www.readbyqxmd.com/read/28077695/stability-studies-on-dry-swabs-and-wet-mailed-swabs-for-the-detection-of-c-trachomatis-and-n-gonorrhoeae-in-the-aptima-assays
#14
Jeanne Moncada, Carey B Clark, Jeffrey Holden, Edward W Hook, Charlotte A Gaydos, Julius Schachter
The Aptima Combo2 (AC2) and Aptima CT (ACT) (Hologic Inc., San Diego, CA) are nucleic acid amplified tests (NAATs) that detect Chlamydia trachomatis (CT). AC2 also detects Neisseria gonorrhoeae (NG). Storage and temperature conditions may impact the utility of NAATs in some settings and screening programs. We evaluated specimen stability for use beyond the Aptima package insert temperature and duration of storage specifications (between 2° to 30°C, 60 days) in two studies: 1) dry CT seeded swabs were used with ACT after storage at 4°C, 23°C or 36°C for up to 84 days and 2) swabs seeded with CT and NG then placed in transport media were tested with AC2, after mailing via the U...
January 11, 2017: Journal of Clinical Microbiology
https://www.readbyqxmd.com/read/28073736/development-of-an-educational-game-to-set-up-surgical-instruments-on-the-mayo-stand-or-back-table-applied-research-in-production-technology
#15
Crislaine Pires Padilha Paim, Silvia Goldmeier
BACKGROUND: Existing research suggests that digital games can be used effectively for educational purposes at any level of training. Perioperative nursing educators can use games to complement curricula, in guidance and staff development programs, to foster team collaboration, and to give support to critical thinking in nursing practice because it is a complex environment. OBJECTIVE: To describe the process of developing an educational game to set up surgical instruments on the Mayo stand or back table as a resource to assist the instructor in surgical instrumentation training for students and nursing health professionals in continued education...
January 10, 2017: JMIR Serious Games
https://www.readbyqxmd.com/read/28072524/common-hits-approach-combining-pharmacophore-modeling-and-molecular-dynamics-simulations
#16
Marcus Wieder, Arthur Garon, Ugo Perricone, Stefan Boresch, Thomas Seidel, Anna Maria Almerico, Thierry Langer
We present a new approach that incorporates flexibility based on extensive MD simulations of protein-ligand complexes into structure-based pharmacophore modeling and virtual screening. The approach uses the multiple coordinate sets saved during the MD simulations and generates for each frame a pharmacophore model. Pharmacophore models with the same pharmacophore features are pooled. In this way the high number of pharmacophore models that results from the MD simulation is reduced to only a few hundred representative pharmacophore models...
January 20, 2017: Journal of Chemical Information and Modeling
https://www.readbyqxmd.com/read/28071341/identification-of-novel-hits-as-highly-prospective-dual-agonists-for-mu-and-kappa-opioid-receptors-an-integrated-in-silico-approach
#17
Indrani Bera, Mrinal Vishwas Marathe, Pavan V Payghan, Nanda Ghoshal
Opioid agonists are used clinically for the treatment of acute and chronic pain, however, their clinical use is limited due to the presence of undesired side effects. Dual agonists, simultaneously targeting mu and kappa opioid receptors, show fewer side effects than that of selective agonists. In the present work, 2D- and 3D- Quantitative Structure Activity Relationship studies were performed on a series of aminomorphinan derivatives as dual agonists, using a wide range of descriptors. The aim of the study was to identify the structural requirements for the activity of these compounds towards mu and kappa opioid receptors and using the models, with best external predictability, for predicting the activities of new hits obtained from shape based virtual screening of drug like compounds from ZINC database...
January 10, 2017: Journal of Biomolecular Structure & Dynamics
https://www.readbyqxmd.com/read/28070724/identification-of-potential-glutaminyl-cyclase-inhibitors-from-lead-like-libraries-by-in-silico-and-in-vitro-fragment-based-screening
#18
Mária Szaszkó, István Hajdú, Beáta Flachner, Krisztina Dobi, Csaba Magyar, István Simon, Zsolt Lőrincz, Zoltán Kapui, Tamás Pázmány, Sándor Cseh, György Dormán
A glutaminyl cyclase (QC) fragment library was in silico selected by disconnection of the structure of known QC inhibitors and by lead-like 2D virtual screening of the same set. The resulting fragment library (204 compounds) was acquired from commercial suppliers and pre-screened by differential scanning fluorimetry followed by functional in vitro assays. In this way, 10 fragment hits were identified ([Formula: see text]5 % hit rate, best inhibitory activity: 16 [Formula: see text]). The in vitro hits were then docked to the active site of QC, and the best scoring compounds were analyzed for binding interactions...
January 9, 2017: Molecular Diversity
https://www.readbyqxmd.com/read/28070575/network-pharmacology-based-virtual-screening-of-natural-products-from-clerodendrum-species-for-identification-of-novel-anti-cancer-therapeutics
#19
Barbi Gogoi, Dhrubajyoti Gogoi, Yumnam Silla, Bibhuti Bhushan Kakoti, Brijmohan Singh Bhau
Plant-derived natural products (NPs) play a vital role in the discovery of new drug molecules and these are used for development of novel therapeutic drugs for a specific disease target. Literature review suggests that natural products possess strong inhibitory efficacy against various types of cancer cells. Clerodendrum indicum and Clerodendrum serratum are reported to have anticancer activity; therefore a study was carried out to identify selective anticancer agents from these plants species. In this report, we employed a docking weighted network pharmacological approach to understand the multi-therapeutics potentiality of C...
January 10, 2017: Molecular BioSystems
https://www.readbyqxmd.com/read/28068355/a-methodology-for-cancer-therapeutics-by-systems-pharmacology-based-analysis-a-case-study-on-breast-cancer-related-traditional-chinese-medicines
#20
Yan Li, Jinghui Wang, Feng Lin, Yinfeng Yang, Su-Shing Chen
Breast cancer is the most common carcinoma in women. Comprehensive therapy on breast cancer including surgical operation, chemotherapy, radiotherapy, endocrinotherapy, etc. could help, but still has serious side effect and resistance against anticancer drugs. Complementary and alternative medicine (CAM) may avoid these problems, in which traditional Chinese medicine (TCM) has been highlighted. In this section, to analyze the mechanism through which TCM act on breast cancer, we have built a virtual model consisting of the construction of database, oral bioavailability prediction, drug-likeness evaluation, target prediction, network construction...
2017: PloS One
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