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https://read.qxmd.com/read/30781686/identification-and-evaluation-of-inhibitors-of-lipase-from-malassezia-restricta-using-virtual-high-throughput-screening-and-molecular-dynamics-studies
#1
Shahid Ali, Faez Iqbal Khan, Taj Mohammad, Dongming Lan, Md Imtaiyaz Hassan, Yonghua Wang
Recent studies revealed the role of lipase in the pathogenicity of Malassezia restricta in dandruff and seborrheic dermatitis (D/SD). The lipase from M. restricta (Mrlip1) is considered a potential target for dandruff therapy. In this work, we performed structure-based virtual screening in Zinc database to find the natural bioactive inhibitors of Mrlip1. We identified three compounds bearing superior affinity and specificity from the Traditional Chinese Medicine database (~60,000 compounds), and their binding patterns with Mrlip1 were analyzed in detail...
February 18, 2019: International Journal of Molecular Sciences
https://read.qxmd.com/read/30781512/shedding-light-on-the-interaction-of-human-anti-apoptotic-bcl-2-protein-with-ligands-through-biophysical-and-in-silico-studies
#2
Joao Ramos, Jayaraman Muthukumaran, Filipe Freire, João Paquete-Ferreira, Ana Rita Otrelo-Cardoso, Dmitri Svergun, Alejandro Panjkovich, Teresa Santos-Silva
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...
February 16, 2019: International Journal of Molecular Sciences
https://read.qxmd.com/read/30781454/rational-use-of-antibiotics-in-neonates-still-in-search-of-tailored-tools
#3
REVIEW
John van den Anker, Karel Allegaert
Rational medicine use in neonates implies the prescription and administration of age-appropriate drug formulations, selecting the most efficacious and safe dose, all based on accurate information on the drug and its indications in neonates. This review illustrates that important uncertainties still exist concerning the different aspects ( when, what, how ) of rational antibiotic use in neonates. Decisions when to prescribe antibiotics are still not based on robust decision tools. Choices ( what ) on empiric antibiotic regimens should depend on the anticipated pathogens, and the available information on the efficacy and safety of these drugs...
February 16, 2019: Healthcare (Basel, Switzerland)
https://read.qxmd.com/read/30780018/discovery-of-alkoxy-benzamide-derivatives-as-novel-bptf-bromodomain-inhibitors-via-structure-based-virtual-screening
#4
Dan Zhang, Jie Han, Wenchao Lu, Fulin Lian, Jun Wang, Tian Lu, Hongru Tao, Senhao Xiao, Fengcai Zhang, Yu-Chih Liu, Rongfeng Liu, Naixia Zhang, Hualiang Jiang, Kaixian Chen, Chunshen Zhao, Cheng Luo
Bromodomain PHD finger transcription factor (BPTF), a bromodomain-containing protein, plays a crucial role in the regulation of downstream gene expression through the specific recognition of lysine acetylation on bulk histones. The dysfunction of BPTF is closely involved with the development and progression of many human diseases, especially cancer. Therefore, BPTF bromodomain has become a promising drug target for epigenetic cancer therapy. However, unlike BET family inhibitors, few BPTF bromodomain inhibitors have been reported...
January 28, 2019: Bioorganic Chemistry
https://read.qxmd.com/read/30779999/engineering-human-ventricular-heart-tissue-based-on-macroporous-iron-oxide-scaffolds
#5
Hui Yang, Lai Wei, Chen Liu, Weiyi Zhong, Bin Li, Yuncan Chen, Rui Han, Jiexian Zhuang, Jianxun Qu, Hongyue Tao, Haiyan Chen, Chen Xu, Qianqian Liang, Chao Lu, Ruizhe Qian, Sifeng Chen, Wenshuo Wang, Ning Sun
Myocardial infarction (MI) is a primary cardiovascular disease threatening human health and quality of life worldwide. The development of engineered heart tissues (EHTs) as a transplantable artificial myocardium provides a promising therapy for MI. Since most MIs occur at the ventricle, engineering ventricular-specific myocardium is therefore more desirable for future applications. Here, by combining a new macroporous 3D iron oxide scaffold (IOS) with a fixed ratio of human pluripotent stem cell (hPSC)-derived ventricular-specific cardiomyocytes and human umbilical cord-derived mesenchymal stem cells, we constructed a new type of engineered human ventricular-specific heart tissue (EhVHT)...
February 16, 2019: Acta Biomaterialia
https://read.qxmd.com/read/30779962/social-housing-and-use-of-double-decker-cages-in-rat-telemetry-studies
#6
Matt Skinner, Peter Ceuppens, Peter White, Helen Prior
Rat telemetry is widely used for biomedical research purposes and is used routinely in early pre-clinical drug development to screen for the potential cardiovascular risk of candidate drugs. Historically, these studies have been conducted in individually housed conditions which can impact significantly on an animal's welfare. Here we present data from a survey of pharmaceutical companies and contract research organisations to define current industry practices relating to the housing of rats during telemetry studies and to expand and complement a similar project in non-rodents...
February 16, 2019: Journal of Pharmacological and Toxicological Methods
https://read.qxmd.com/read/30779784/children-s-exposure-to-physical-abuse-from-a-child-perspective-a-population-based-study-in-rural-bangladesh
#7
M Atiqul Haque, Staffan Janson, Syed Moniruzzaman, A K M Fazlur Rahman, Syed Shariful Islam, Saidur Rahman Mashreky, Ulla-Britt Eriksson
BACKGROUND: Although child physical abuse (CPA) is considered as a major global public health problem, it has not yet been recognized as such in Bangladesh. Very few studies have assessed the prevalence and victims' characteristics of multiple forms of CPA. OBJECTIVE: This population-based study assessed the prevalence of CPA committed by adults in a rural area of Bangladesh and examined its association with demographic and socio-contextual factors. METHODS: Data were obtained using ISPCAN Child Abuse Screening Tool for Children (ICAST-C) in a random sample of 1416 children (49% girls, 51% boys) aged 11 to 17 years by face-to-face interviews during March-April 2017...
2019: PloS One
https://read.qxmd.com/read/30779044/lymphoma-and-leukemia-cell-vulnerabilities-and-resistance-identified-by-compound-library-screens
#8
Katarzyna Tomska, Sebastian Scheinost, Thorsten Zenz
Response to anticancer agents is often restricted to subsets of patients. The recognition of factors underlying this heterogeneity and the identification of biomarkers associated with response to drugs would greatly improve the efficacy of drug treatment. Platforms that can comprehensively map drug response in high-throughput ex vivo provide a unique tool to identify associated biomarkers and provide hypotheses for mechanisms underlying variable response. Such screens can be performed on cell lines and short-term cultures of primary cells to take advantage of the respective models' strength, which include, e...
2019: Methods in Molecular Biology
https://read.qxmd.com/read/30778773/ursolic-acid-inhibits-colistin-efflux-and-curtails-colistin-resistant-enterobacteriaceae
#9
Niranjana Sri Sundaramoorthy, Harihar M Mohan, Shankar Subramaniam, Thiagarajan Raman, Subramaniapillai Selva Ganesan, Aravind Sivasubamanian, Saisubramanian Nagarajan
Colistin resistance in Enterobacteriaceae especially Klebsiella pneumoniae and Escherichia coli is driving the evolution of pan drug resistant strains. Screening a library of 13 plant nutraceuticals led to the identification of acetyl shikonin and ursolic acid, which exhibited synergy with colistin against extremely drug resistant (XDR) clinical strains of E. coli (U3790) and K. pneumoniae (BC936). Ursolic acid caused a significant colistin MIC reversal of 16-fold in U3790 and 4-fold in BC936 strains. Ursolic acid also potentiated the bactericidal effect of colistin against both U3790 and BC936 by causing ~ 4 to 4...
February 18, 2019: AMB Express
https://read.qxmd.com/read/30778138/on-chip-combined-radiotherapy-and-chemotherapy-testing-on-soft-tissue-sarcoma-spheroids-to-study-cell-death-using-flow-cytometry-and-clonogenic-assay
#10
Bishnubrata Patra, Julie Lafontaine, Maeva Bavoux, Karim Zerouali, Audrey Glory, Mohsen Ahanj, Jean-François Carrier, Thomas Gervais, Philip Wong
Radiotherapy (RT) and chemotherapy (CT) are the major therapeutics to treat cancer patients. Conventional in vitro 2D models are insufficient to study the combined effects of RT and CT towards optimized dose selection or drug screening. Soft-tissue sarcomas (STS) are rare cancers with profound social impacts as they affect patients of all ages. We developed a microfluidic device to form and culture STS spheroids to study the combined cytotoxicities of RT and CT. Uniformly-sized spheroids of two different cell lines, STS 93 and STS 117, were formed in the device...
February 18, 2019: Scientific Reports
https://read.qxmd.com/read/30778102/identification-of-fda-approved-drugs-targeting-the-farnesoid-x-receptor
#11
Sandra M W van de Wiel, Ingrid T G W Bijsmans, Saskia W C van Mil, Stan F J van de Graaf
The farnesoid X receptor (FXR) belongs to the nuclear receptor family and is activated by bile acids. Multiple, chemically rather diverse, FXR agonists have been developed and several of these compounds are currently tested in clinical trials for NAFLD and cholestasis. Here, we investigated possible FXR-agonism or antagonism of existing FDA/EMA-approved drugs. By using our recently developed FRET-sensor, containing the ligand binding domain of FXR (FXR-LBD), 1280 FDA-approved drugs were screened for their ability to activate FXR in living cells using flow cytometry...
February 18, 2019: Scientific Reports
https://read.qxmd.com/read/30777646/perspectives-on-privacy-in-the-pharmacy-the-views-of-opioid-substitution-treatment-clients
#12
Phuong-Phi Le, Annette Braunack-Mayer
BACKGROUND: Many pharmacists practise in settings in which protecting privacy can be difficult. To address this, some community pharmacies are rearranging their retail space to provide private areas for clinical consultations. Such facilities are deemed particularly important when dealing with clients who have sensitive medical conditions, such as opioid dependence. OBJECTIVE: To explore Opioid Substitution Treatment (OST) patients' perceptions of privacy in a community pharmacy setting, with a particular focus on the layout of the community pharmacy...
February 7, 2019: Research in Social & Administrative Pharmacy: RSAP
https://read.qxmd.com/read/30777010/statistical-assessment-and-visualization-of-synergies-for-large-scale-sparse-drug-combination-datasets
#13
Arnaud Amzallag, Sridhar Ramaswamy, Cyril H Benes
BACKGROUND: Drug combinations have the potential to improve efficacy while limiting toxicity. To robustly identify synergistic combinations, high-throughput screens using full dose-response surface are desirable but require an impractical number of data points. Screening of a sparse number of doses per drug allows to screen large numbers of drug pairs, but complicates statistical assessment of synergy. Furthermore, since the number of pairwise combinations grows with the square of the number of drugs, exploration of large screens necessitates advanced visualization tools...
February 18, 2019: BMC Bioinformatics
https://read.qxmd.com/read/30776650/acute-treatment-with-the-pde4-inhibitor-roflumilast-improves-verbal-word-memory-in-healthy-old-individuals-a-double-blind-placebo-controlled-study
#14
Arjan Blokland, Marlies A Van Duinen, Anke Sambeth, Pim R A Heckman, Max Tsai, Gezim Lahu, Tolga Uz, Jos Prickaerts
There is ample evidence that phosphodiesterase 4 (PDE4) inhibition can improve memory performance in animal studies. In the present study, we examined the acute effects of the PDE4 inhibitor roflumilast on memory performance in healthy individuals (60-80 years of age). We tested the effects of acute roflumilast administration (100, 250, 1000 μg) in a double-blind, placebo-controlled, 4-way crossover design. Participants were first screened for their verbal word memory performance to ensure normal memory performance (within 0...
January 26, 2019: Neurobiology of Aging
https://read.qxmd.com/read/30776417/hla-a-32-01-is-strongly-associated-with-vancomycin-induced-drug-reaction-with-eosinophilia-and-systemic-symptoms
#15
Katherine C Konvinse, Jason A Trubiano, Rebecca Pavlos, Ian James, Christian M Shaffer, Cosmin A Bejan, Ryan J Schutte, David A Ostrov, Mark A Pilkinton, Misha Rosenbach, Jeffrey P Zwerner, Kristina B Williams, Jack Bourke, Patricia Martinez, Francois Rwandamuriye, Abha Chopra, Mark Watson, Alec J Redwood, Katie D White, Simon A Mallal, Elizabeth J Phillips
BACKGROUND: Vancomycin is a prevalent cause of the severe hypersensitivity syndrome drug reaction with eosinophilia and systemic symptoms (DRESS) which leads to significant morbidity and mortality and commonly occurs in the setting of combination antibiotic therapy which impacts future treatment choices. Variations in human leukocyte antigen (HLA) class I in particular have been associated with serious T-cell mediated adverse drug reactions which has led to preventive screening strategies for some drugs...
February 15, 2019: Journal of Allergy and Clinical Immunology
https://read.qxmd.com/read/30776296/recombinant-human-granulocyte-colony-stimulating-factor-in-women-with-unexplained-recurrent-pregnancy-losses-a-randomized-clinical-trial
#16
A Eapen, M Joing, P Kwon, J Tong, E Maneta, C De Santo, F Mussai, D Lissauer, D Carter
STUDY QUESTION: Does administration of recombinant human granulocyte colony stimulating factor (rhG-CSF) in the first trimester improve pregnancy outcomes, among women with a history of unexplained recurrent pregnancy loss? SUMMARY ANSWER: rhG-CSF administered in the first trimester of pregnancy did not improve outcomes among women with a history of unexplained recurrent pregnancy loss. WHAT IS KNOWN ALREADY: The only previous randomized controlled study of granulocyte colony stimulating factor in recurrent miscarriage in 68 women with unexplained primary recurrent miscarriage found a statistically significant reduction in miscarriage and improvement in live birth rates...
February 18, 2019: Human Reproduction
https://read.qxmd.com/read/30775936/new-synthetic-opioid-cyclopropylfentanyl-together-with-other-novel-synthetic-opioids-in-respiratory-insufficient-comatose-patients-detected-by-toxicological-analysis
#17
Dieter Müller, Hartmud Neurath, Merja A Neukamm, Maurice Wilde, Caroline Despicht, Sabine Blaschke, Marcel Grapp
INTRODUCTION: Fentanyl derivatives like cyclopropylfentanyl have recently appeared on the recreational drug market. Cyclopropylfentanyl is probably a highly potent opioid, but human toxicological data are not available so far. Similar to other fentanyl derivatives the most serious acute health risk due to the use of cyclopropylfentanyl is likely to be respiratory depression. In case of overdose, this may lead to apnoea, respiratory arrest and death. In this paper, we present three cases of severe intoxication with cyclopropylfentanyl...
February 18, 2019: Clinical Toxicology
https://read.qxmd.com/read/30775759/development-and-application-of-a-comprehensive-machine-learning-program-for-predicting-molecular-biochemical-and-pharmacological-properties
#18
Hwanho Choi, Hongsuk Kang, Kee-Choo Chung, Hwangseo Park
We establish a comprehensive quantitative structure-activity relationship (QSAR) model termed AlphaQ through the machine learning algorithm to associate the fully quantum mechanical molecular descriptors with various biochemical and pharmacological properties. Preliminarily, a novel method for molecular structural alignments was developed in such a way to maximize the quantum mechanical cross correlations among the molecules. Besides the improvement of structural alignments, three-dimensional (3D) distribution of the molecular electrostatic potential was introduced as the unique numerical descriptor for individual molecules...
February 18, 2019: Physical Chemistry Chemical Physics: PCCP
https://read.qxmd.com/read/30775316/molecular-targeted-therapy-in-the-treatment-of-chordoma-a-systematic-review
#19
Tong Meng, Jiali Jin, Cong Jiang, Runzhi Huang, Huabin Yin, Dianwen Song, Liming Cheng
Objectives: Chordoma is a rare bone malignancy that affects the spine and skull base. Treatment dilemma leads to a high rate of local relapse and distant metastases. Molecular targeted therapy (MTT) is an option for advanced chordoma, but its therapeutic efficacy and safety have not been investigated systematically. Therefore, a systematic review was conducted on studies reporting MTT regimens for chordoma. Methods: Clinical trials, case series and case reports on chordoma MTT were identified using MEDLINE, Cochrane library and EMBASE, and systematically reviewed...
2019: Frontiers in Oncology
https://read.qxmd.com/read/30775230/one-step-generation-of-a-drug-releasing-hydrogel-microarray-on-a-chip-for-large-scale-sequential-drug-combination-screening
#20
Seo Woo Song, Su Deok Kim, Dong Yoon Oh, Yongju Lee, Amos Chungwon Lee, Yunjin Jeong, Hyung Jong Bae, Daewon Lee, Sumin Lee, Jiyun Kim, Sunghoon Kwon
Large-scale screening of sequential drug combinations, wherein the dynamic rewiring of intracellular pathways leads to promising therapeutic effects and improvements in quality of life, is essential for personalized medicine to ensure realistic cost and time requirements and less sample consumption. However, the large-scale screening requires expensive and complicated liquid handling systems for automation and therefore lowers the accessibility to clinicians or biologists, limiting the full potential of sequential drug combinations in clinical applications and academic investigations...
February 6, 2019: Advanced Science (Weinheim, Baden-Wurttemberg, Germany)
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