keyword
MENU ▼
Read by QxMD icon Read
search

Drug prediction

keyword
https://www.readbyqxmd.com/read/28319781/systematic-study-of-imidazoles-inhibiting-ido1-via-the-integration-of-molecular-mechanics-and-quantum-mechanics-calculations
#1
Yi Zou, Fang Wang, Yan Wang, Wenjie Guo, Yihua Zhang, Qiang Xu, Yisheng Lai
Indoleamine 2,3-dioxygenase 1 (IDO1) is regarded as an attractive target for cancer immunotherapy. To rationalize the detailed interactions between IDO1 and its inhibitors at the atomic level, an integrated computational approach by combining molecular mechanics and quantum mechanics methods was employed in this report. Specifically, the binding modes of 20 inhibitors was initially investigated using the induced fit docking (IFD) protocol, which outperformed other two docking protocols in terms of correctly predicting ligand conformations...
March 14, 2017: European Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/28319779/supramolecular-biofunctional-materials
#2
REVIEW
Jie Zhou, Jie Li, Xuewen Du, Bing Xu
This review discusses supramolecular biofunctional materials, a novel class of biomaterials formed by small molecules that are held together via noncovalent interactions. The complexity of biology and relevant biomedical problems not only inspire, but also demand effective molecular design for functional materials. Supramolecular biofunctional materials offer (almost) unlimited possibilities and opportunities to address challenging biomedical problems. Rational molecular design of supramolecular biofunctional materials exploit powerful and versatile noncovalent interactions, which offer many advantages, such as responsiveness, reversibility, tunability, biomimicry, modularity, predictability, and, most importantly, adaptiveness...
March 12, 2017: Biomaterials
https://www.readbyqxmd.com/read/28319560/rash-diagnostics-an-update-on-the-diagnosis-of-allergic-rashes
#3
Corinne Savides Happel
PURPOSE OF REVIEW: The purpose of this review is to summarize recent research regarding the diagnosis of allergic rashes and to suggest future directions for the promotion of accurate diagnosis and endotype specification. RECENT FINDINGS: Multiple cohort studies demonstrate that with appropriate clinical evaluation, drug allergy labels can be removed in up to 90% of cases. Genetic tests can predict severe adverse cutaneous drug reactions in some cases and in vitro tests are being sought to identify causative drugs in others...
March 17, 2017: Current Opinion in Pediatrics
https://www.readbyqxmd.com/read/28319533/-perfscore-a-multidimensional-score-a-simple-way-to-predict-the-success-of-cardiac-rehabilitation
#4
Patrizia Maras, Sara Doimo, Alessando Altinier, Alessio Della Mattia, Luigia Scudeller, Gianfranco Sinagra, Catherine Klersy
BACKGROUND: We propose a simple and reliable score, performance score ('PERFSCORE'), that allows cardiologists to assess the achievement of therapeutic goals. METHODS: We identified six indicators of cardiac rehabilitation performance: heart rate (HR) less than 70 beats/min; blood pressure (BP) less than 140/90 mmHg; smoking cessation or non-smokers; left ventricular ejection fraction (LVEF) more than 40%; LDLc less than 100 mg/dl or more than 70 mg/dl if diabetic; and on treatment at least with three drugs among angiotensin converting enzyme (ACE) inhibitors or angiotensin receptor blocker (ARBs), β-blockers, statins, and ASA...
March 17, 2017: Journal of Cardiovascular Medicine
https://www.readbyqxmd.com/read/28319380/evaluation-and-characterization-of-trk-kinase-inhibitors-for-the-treatment-of-pain-reliable-binding-affinity-predictions-from-theory-and-computation
#5
Shunzhou Wan, Agastya P Bhati, Sarah Skerratt, Kiyoyuki Omoto, Veerabahu Shanmugasundaram, Sharan K Bagal, Peter Vivian Coveney
Optimisation of ligand binding affinity to the target protein of interest is a primary objective in small-molecule drug discovery. Until now, the prediction of binding affinities by computational methods has not been widely applied in the drug discovery process, mainly due to its lack of accuracy and reproducibility, as well as the long turnaround times required to obtain results. Herein, we report on a collaborative study that compares tropomyosin receptor kinase A (TrkA) binding affinity predictions using two recently formulated fast computational approaches - namely ESMACS (Enhanced Sampling of Molecular dynamics with Approximation of Continuum Solvent) and TIES (Thermodynamic Integration with Enhanced Sampling) - to experimentally derived TrkA binding affinities for a set of Pfizer pan-Trk compounds...
March 20, 2017: Journal of Chemical Information and Modeling
https://www.readbyqxmd.com/read/28318363/sexual-orientation-and-college-students-reasons-for-nonmedical-use-of-prescription-drugs
#6
Faedra R Dagirmanjian, Anne E McDaniel, Richard Shadick
BACKGROUND: Nonmedical use of prescription pain medications, sedatives, and stimulants is a well-documented problem among college students. Research has indicated that students who identify as lesbian, gay, or bisexual are at elevated risk. However, little is known about students' reasons for use. OBJECTIVES: (1) To replicate findings that sexual minority students report higher nonmedical use than heterosexual students, moving from a campus-specific to a multicampus sample and (2) to test for an association between sexual orientation and reasons for use...
March 20, 2017: Substance Use & Misuse
https://www.readbyqxmd.com/read/28318252/molecular-dynamics-in-mixed-solvents-reveals-protein-ligand-interactions-improves-docking-and-allows-accurate-binding-free-energy-predictions
#7
Juan Pablo Arcon, Lucas A Alfredo Defelipe, Carlos Pablo Modenutti, Elias Daniel Lopez, Daniel Alvarez-Garcia, Xavier Barril, Adrian Gustavo Turjanski, Marcelo A Marti
One of the most important biological processes at the molecular level is the formation of protein-ligand complexes. Therefore, determining their structure and underlying key interactions is of paramount relevance and has direct applications in drug development. Due to its low cost relative to its experimental sibling, Molecular Dynamics (MD) simulations in the presence of different solvent probes mimicking specific type of interactions have been increasingly used to analyze protein binding sites and reveal protein-ligand interaction hot spots...
March 20, 2017: Journal of Chemical Information and Modeling
https://www.readbyqxmd.com/read/28318023/therapeutic-disasters-that-hastened-safety-testing-of-new-drugs
#8
EDITORIAL
M F Paine
New drugs were not required to undergo premarket safety testing in the United States until 1938, when a therapeutic disaster-the Elixir Sulfanilamide tragedy-prompted Congress to pass a bill mandating this now-routine process. History repeated itself nearly 25 years later, when another therapeutic disaster-the thalidomide tragedy-led to passage of new amendments in 1962 to ensure drug efficacy and greater drug safety. As is typical with historical events, critical information was gained that led to novel approaches for understanding, predicting, diagnosing, and managing drug-induced toxicities...
April 2017: Clinical Pharmacology and Therapeutics
https://www.readbyqxmd.com/read/28317510/predictors-and-outcomes-of-twelve-step-sponsorship-of-stimulant-users-secondary-analyses-of-a-multisite-randomized-clinical-trial
#9
Dennis C Wendt, Kevin A Hallgren, Dennis C Daley, Dennis M Donovan
OBJECTIVE: This secondary data analysis explored predictors and outcomes of having a 12-step sponsor among individuals receiving treatment for stimulant use disorders, inclusive of four types of 12-step groups (Narcotics Anonymous, Alcoholics Anonymous, Cocaine Anonymous, and Crystal Meth Anonymous). METHOD: For a multisite randomized clinical trial, participants (N = 471; 59% women) were recruited among adult patients in 10 U.S. community treatment programs. Participants were randomized into treatment as usual (TAU) or a 12-step facilitation (TSF) intervention: Stimulant Abuser Groups to Engage in 12-Step (STAGE-12)...
March 2017: Journal of Studies on Alcohol and Drugs
https://www.readbyqxmd.com/read/28317233/pirfenidone-and-nintedanib-for-pulmonary-fibrosis-in-clinical-practice-tolerability-and-adverse-drug-reactions
#10
Jonathan A Galli, Aloknath Pandya, Michelle Vega-Olivo, Chandra Dass, Huaqing Zhao, Gerard J Criner
BACKGROUND AND OBJECTIVE: The real-world tolerability of pirfenidone and nintedanib in non-clinical trial patients is unknown. Many patients with pulmonary fibrosis have significant medical co-morbidities or baseline characteristics that exclude them from clinical trial participation. METHODS: We conducted a retrospective chart review study on subjects prescribed nintedanib or pirfenidone for pulmonary fibrosis treatment (any aetiology) from September 2014 to February 2016...
March 20, 2017: Respirology: Official Journal of the Asian Pacific Society of Respirology
https://www.readbyqxmd.com/read/28317148/bortezomib-induced-peripheral-neuropathy-a-genome-wide-association-study-on-multiple-myeloma-patients
#11
Chiara Campo, Miguel Inacio da Silva Filho, Niels Weinhold, Seyed Hamidreza Mahmoudpour, Hartmut Goldschmidt, Kari Hemminki, Maximilian Merz, Asta Försti
The proteasome-inhibitor bortezomib was introduced into the treatment of multiple myeloma more than a decade ago. It is clinically beneficial, but peripheral neuropathy (PNP) is a side effect that may limit its use in some patients. To examine the possible genetic predisposing factors to PNP, we performed a genome-wide association study on 646 bortezomib-treated German multiple myeloma patients. Our aim was to identify genetic risk variants associated with the development of PNP as a serious side effect of the treatment...
March 20, 2017: Hematological Oncology
https://www.readbyqxmd.com/read/28317069/deciphering-the-role-of-ectosomes-in-cancer-development-and-progression-focus-on-the-proteome
#12
REVIEW
Magdalena Surman, Ewa Stępień, Dorota Hoja-Łukowicz, Małgorzata Przybyło
Ectosomes are small heterogeneous membrane vesicles generated by budding from the plasma membrane in a variety of cell types and, more frequently, in tumor cells. They are shed into the extracellular space and are proposed as a novel form of intracellular communication in which information is transmitted from the originating cell to recipient cells without direct cell-to-cell contact. This review focuses on a single population of extracellular vesicles-ectosomes. We summarize recent studies of tumor-derived ectosomes which examine their biogenesis and protein cargo, and their influence on different aspects of cancer progression...
March 19, 2017: Clinical & Experimental Metastasis
https://www.readbyqxmd.com/read/28316990/diagnostic-and-therapeutic-biomarkers-in-glioblastoma-current-status-and-future-perspectives
#13
REVIEW
Wojciech Szopa, Thomas A Burley, Gabriela Kramer-Marek, Wojciech Kaspera
Glioblastoma (GBM) is a primary neuroepithelial tumor of the central nervous system, characterized by an extremely aggressive clinical phenotype. Patients with GBM have a poor prognosis and only 3-5% of them survive for more than 5 years. The current GBM treatment standards include maximal resection followed by radiotherapy with concomitant and adjuvant therapies. Despite these aggressive therapeutic regimens, the majority of patients suffer recurrence due to molecular heterogeneity of GBM. Consequently, a number of potential diagnostic, prognostic, and predictive biomarkers have been investigated...
2017: BioMed Research International
https://www.readbyqxmd.com/read/28315949/-89-zr-onartuzumab-pet-imaging-of-c-met-receptor-dynamics
#14
Martin Pool, Anton G T Terwisscha van Scheltinga, Arjan Kol, Danique Giesen, Elisabeth G E de Vries, Marjolijn N Lub-de Hooge
PURPOSE: c-MET and its ligand hepatocyte growth factor are often dysregulated in human cancers. Dynamic changes in c-MET expression occur and might predict drug efficacy or emergence of resistance. Noninvasive visualization of c-MET dynamics could therefore potentially guide c-MET-directed therapies. We investigated the feasibility of (89)Zr-labelled one-armed c-MET antibody onartuzumab PET for detecting relevant changes in c-MET levels induced by c-MET-mediated epidermal growth factor receptor (EGFR) tyrosine kinase inhibitor erlotinib resistance or heat shock protein-90 (HSP90) inhibitor NVP-AUY-922 treatment in human non-small-cell lung cancer (NSCLC) xenografts...
March 19, 2017: European Journal of Nuclear Medicine and Molecular Imaging
https://www.readbyqxmd.com/read/28315844/cerebral-glucose-metabolism-and-cognition-in-newly-diagnosed-parkinson-s-disease-icicle-pd-study
#15
M J Firbank, A J Yarnall, R A Lawson, G W Duncan, T K Khoo, G S Petrides, J T O'Brien, R A Barker, R J Maxwell, D J Brooks, D J Burn
OBJECTIVE: To assess reductions of cerebral glucose metabolism in Parkinson's disease (PD) with 18F-fluorodeoxyglucose (FDG) positron emission tomography (PET), and their associations with cognitive decline. METHODS: FDG-PET was performed on a cohort of 79 patients with newly diagnosed PD (mean disease duration 8 months) and 20 unrelated controls. PD participants were scanned while on their usual dopaminergic medication. Cognitive testing was performed at baseline, and after 18 months using the Cognitive Drug Research (CDR) and Cambridge Neuropsychological Test Automated Battery (CANTAB) computerised batteries, the Mini-Mental State Examination (MMSE), and the Montreal Cognitive Assessment (MoCA)...
April 2017: Journal of Neurology, Neurosurgery, and Psychiatry
https://www.readbyqxmd.com/read/28315743/treatment-with-peg-ifn-and-ribavirin-in-patients-with-chronic-hepatitis-c-low-grade-of-hepatic-fibrosis-genotype-1-and-4-and-favorable-ifnl3-genotype-a-pharmacogenetic-prospective-study
#16
Lucio Boglione, Chiara Simona Cardellino, Jessica Cusato, Amedeo De Nicolò, Giuseppe Cariti, Giovanni Di Perri, Antonio D'Avolio
The new direct-acting antivirals agents (DAAs) rapidly changed the treatment approach in chronic hepatitis C (CHC); however, the interferon (IFN)-free therapies availability is currently different in some countries, due to higher costs of these drugs. Naïve treated patients, who are not eligible for IFN-free therapies, could be selected for standard dual treatment with pegylated (PEG)-IFN and ribavirin (RBV), through IFN lambda 3 gene polymorphisms and fibrosis stage evaluation. Inclusion criteria were: naïve treated CHC patients with GT1 or GT4, without major contraindication to PEG-IFN or RBV, with fibrosis stage F0-F2 and IFNL3 rs8099917/rs12979860 TT/CC genotypes...
March 15, 2017: Infection, Genetics and Evolution
https://www.readbyqxmd.com/read/28315722/risk-mitigation-for-children-exposed-to-drugs-during-gestation-a-critical-role-for-animal-preclinical-behavioral-testing
#17
REVIEW
Irving Zucker
Many drugs with unknown safety profiles are administered to pregnant women, placing their offspring at risk. I assessed whether behavioral outcomes for children exposed during gestation to antidepressants, anxiolytics, anti-seizure, anti-nausea and sedative medications can be predicted by more extensive animal studies than are part of the FDA approval process. Human plus rodent data were available for only 8 of 33 CNS-active drugs examined. Similar behavioral and cognitive deficits, including autism and ADHD emerged in human offspring and in animal models of these disorders after exposure to fluoxetine, valproic acid, carbamazepine, phenytoin, phenobarbital, acetaminophen and ibuprofen...
March 15, 2017: Neuroscience and Biobehavioral Reviews
https://www.readbyqxmd.com/read/28315690/prediction-of-human-pharmacokinetic-profile-after-transdermal-drug-application-using-excised-human-skin
#18
Syunsuke Yamamoto, Masatoshi Karashima, Yuta Arai, Kimio Tohyama, Nobuyuki Amano
Although several mathematical models have been reported for the estimation of human plasma concentration profiles of drug substances after dermal application, the successful cases that can predict human pharmacokinetic profiles are limited. Therefore, the aim of this study was to investigate the prediction of human plasma concentrations after dermal application using in vitro permeation parameters obtained from excised human skin. The in vitro skin permeability of seven marketed drug products was evaluated...
March 15, 2017: Journal of Pharmaceutical Sciences
https://www.readbyqxmd.com/read/28315689/in-silico-prediction-of-hpxr-activators-using-structure-based-pharmacophore-modeling
#19
Nao Torimoto-Katori, Ruili Huang, Harutoshi Kato, Rikiya Ohashi, Menghang Xia
The activation of pregnane X receptor (PXR), a member of the nuclear receptor superfamily, can mediate potential drug-drug interactions by regulating the expression of several drug- mediated enzymes and transporters, resulting in reduced therapeutic efficacy or increased toxicity by producing reactive metabolites. Therefore, in the early stage of drug development, it is important to predict these risks using an in silico approach. We constructed a human PXR (hPXR) pharmacophore model based on known structural information of compounds that activate PXR...
March 15, 2017: Journal of Pharmaceutical Sciences
https://www.readbyqxmd.com/read/28315467/hce-t-cell-based-permeability-model-a-well-maintained-or-a-highly-variable-barrier-phenotype
#20
Marina Juretić, Bisera Jurišić Dukovski, Iva Krtalić, Stephan Reichl, Biserka Cetina-Čižmek, Jelena Filipović-Grčić, Jasmina Lovrić, Ivan Pepić
The most extensively characterized human-derived cell line used in transcorneal permeability studies, in terms of passive transcellular and paracellular transport, transporter expression and metabolic enzymes, is the immortalized human corneal epithelial cell line (HCE-T). The purpose of this study is to describe the changes in the HCE-T barrier phenotype in vitro when valid cultivation conditions, in accordance with the standardized HCE-T cell-based model protocol, were employed. Evaluation of the structural and functional barrier properties revealed two different HCE-T barrier phenotypes, depending on the polycarbonate membrane pore size...
March 14, 2017: European Journal of Pharmaceutical Sciences
keyword
keyword
87416
1
2
Fetch more papers »
Fetching more papers... Fetching...
Read by QxMD. Sign in or create an account to discover new knowledge that matter to you.
Remove bar
Read by QxMD icon Read
×

Search Tips

Use Boolean operators: AND/OR

diabetic AND foot
diabetes OR diabetic

Exclude a word using the 'minus' sign

Virchow -triad

Use Parentheses

water AND (cup OR glass)

Add an asterisk (*) at end of a word to include word stems

Neuro* will search for Neurology, Neuroscientist, Neurological, and so on

Use quotes to search for an exact phrase

"primary prevention of cancer"
(heart or cardiac or cardio*) AND arrest -"American Heart Association"