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https://www.readbyqxmd.com/read/28925954/quantitative-structure-activity-relationship-modeling-of-kinase-selectivity-profiles
#1
Sandeepkumar Kothiwale, Corina Borza, Ambra Pozzi, Jens Meiler
The discovery of selective inhibitors of biological target proteins is the primary goal of many drug discovery campaigns. However, this goal has proven elusive, especially for inhibitors targeting the well-conserved orthosteric adenosine triphosphate (ATP) binding pocket of kinase enzymes. The human kinome is large and it is rather difficult to profile early lead compounds against around 500 targets to gain an upfront knowledge on selectivity. Further, selectivity can change drastically during derivatization of an initial lead compound...
September 19, 2017: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
https://www.readbyqxmd.com/read/28925268/dlvo-interaction-energies-between-hollow-spherical-particles-and-collector-surfaces
#2
Chongyang Shen, Scott A Bradford, Zhan Wang, Yuanfang Huang, Yulong Zhang, Baoguo Li
The surface element integration technique was used to systematically study Derjaguin-Landau-Verwey-Overbeek (DLVO) interaction energies/forces between hollow spherical particles (HPs) and a planar surface or two intercepting half planes under different ionic strength conditions. The inner and outer spheres of HPs were concentric (CHP) or in point contact (PHP). In comparison to a solid particle, the attractive van der Waals interaction was reduced with increasing inner radius of the CHP, but the reduction effect was less significant for the CHP at smaller separation distance...
September 19, 2017: Langmuir: the ACS Journal of Surfaces and Colloids
https://www.readbyqxmd.com/read/28918642/effect-of-an-oral-healthcare-program-on-gingival-health-status-in-rural-areas-of-south-korea
#3
Min-Young Lee, Namhee Kim, Wongyun Chung, Eunmi Choi, Chunbae Kim, Seijin Chang
INTRODUCTION: The purpose of this study was to analyze the effects of an oral health care program administered at rural public health subcenters on oral hygiene status and bleeding on probing (BOP) scores among Korean rural residents older than 40 years. METHODS: Residents older than 40 years living in two rural areas were allocated randomly by order of visit into an intervention group (<i>n=</i>23) and control group (<i>n=</i>23). Changes in plaque and BOP score were analyzed between the groups using repeated-measures ANOVA...
July 2017: Rural and Remote Health
https://www.readbyqxmd.com/read/28918151/internal-transcribed-spacer-its-sequencing-reveals-considerable-fungal-diversity-in-dairy-products
#4
A J Buehler, R L Evanowski, N H Martin, K J Boor, M Wiedmann
Fungi are important spoilage organisms in dairy products. However, little is known about the diversity of naturally occurring spoilage fungi in raw milk and processed dairy products, due at least in part to the fact that classical fungal identification methods require considerable expertise. To gain further insight into the fungal diversity in the dairy system, we isolated fungi from raw milk, raw and pasteurized milk cheese, and yogurt using the selective dichloran rose bengal chloramphenicol agar. In total, 361 fungal isolates were obtained and further characterized by DNA sequencing of the internal transcribed spacer (ITS) region and the nuclear ribosomal large subunit (LSU) rRNA gene if needed...
September 13, 2017: Journal of Dairy Science
https://www.readbyqxmd.com/read/28916569/effects-of-anthocyanins-on-cardiometabolic-health-a-systematic-review-and-meta-analysis-of-randomized-controlled-trials
#5
REVIEW
LiPing Yang, WenHua Ling, ZhiCheng Du, YuMing Chen, Dan Li, ShiZhou Deng, ZhaoMin Liu, LiLi Yang
Numerous clinical trials have examined the role of anthocyanins on cardiometabolic health, but their effects have not been quantitatively synthesized and systematically evaluated. The aim of our study was to conduct a systematic review and meta-analysis of randomized controlled trials (RCTs) assessing the effects of anthocyanins on glycemic regulation and lipid profiles in both healthy populations and those with cardiometabolic diseases. The MEDLINE, EMBASE, Cochrane database, OVID EBM Reviews, and clinicaltrials...
September 2017: Advances in Nutrition
https://www.readbyqxmd.com/read/28911038/spliceman2-a-computational-web-server-that-predicts-defects-in-pre-mrna-splicing
#6
Kamil Jan Cygan, Clayton Hendrick Sanford, William Guy Fairbrother
Summary: Most pre-mRNA transcripts in eukaryotic cells must undergo splicing to remove introns and join exons, and splicing elements present a large mutational target for disease-causing mutations. Splicing elements are strongly position dependent with respect to the transcript annotations. In 2012, we presented Spliceman, an online tool that used positional dependence to predict how likely distant mutations around annotated splice sites were to disrupt splicing. Here, we present an improved version of the previous tool that will be more useful for predicting the likelihood of splicing mutations...
September 15, 2017: Bioinformatics
https://www.readbyqxmd.com/read/28895757/intoxications-in-the-strida-project-involving-a-panorama-of-psychostimulant-pyrovalerone-derivatives-mdpv-copycats
#7
Olof Beck, Matilda Bäckberg, Patrick Signell, Anders Helander
CONTEXT: An increasing number of new psychoactive substances (NPS) of different chemical classes have become available through marketing and sale over the Internet. This report from the Swedish STRIDA project presents the prevalence, laboratory results, and clinical features in intoxications involving 11 stimulant pyrovalerone NPS derivatives over a 5-year period. STUDY DESIGN: Case series of consecutive patients with admitted or suspected intake of NPS presenting to Swedish hospitals for emergency treatment from January 2011 to March 2016...
September 12, 2017: Clinical Toxicology
https://www.readbyqxmd.com/read/28892447/how-health-department-contextual-factors-affect-public-health-preparedness-php-and-perceptions-of-the-15-php-capabilities
#8
Jennifer A Horney, Eric G Carbone, Molly Lynch, Z Joan Wang, Terrance Jones, Dale A Rose
OBJECTIVES: To assess how health department contextual factors influence perceptions of the 15 Public Health Preparedness Capabilities, developed by the Centers for Disease Control and Prevention (CDC) to provide guidance on organizing preparedness activities. METHODS: We conducted an online survey and focus group between September 2015 and May 2016 with directors of preparedness programs in state, metropolitan, and territorial jurisdictions funded by CDC's Public Health Emergency Preparedness (PHEP) cooperative agreement...
September 2017: American Journal of Public Health
https://www.readbyqxmd.com/read/28886419/mutation-in-an-exonic-splicing-enhancer-site-causing-chronic-granulomatous-disease
#9
Martin de Boer, Karin van Leeuwen, Judy Geissler, Bernd H Belohradsky, Taco W Kuijpers, Dirk Roos
In a male patient suffering from X-linked chronic granulomatous disease (CGD) we found a c.389G>T mutation in exon 5 of the CYBB gene. We have analyzed why 95% of the transcripts of this gene lacked exon 5, leading to a frameshift and premature termination codon. The mutation was located in a region comprising three putative exonic splicing enhancer binding sites, for SRSF1, SRFS2 and SRFS6, according to the ESEfinder Tool (http://rulai.cshl.edu/cgi-bin/tools/ESE3/esefinder.cgi). With the Analyser Splice Tool we calculated the probability of skipping of exon 5 in CYBB mRNA, and by means of Sroogle the number of putative binding motifs for splicing enhancer and splicing silencer proteins (http://astlab...
August 18, 2017: Blood Cells, Molecules & Diseases
https://www.readbyqxmd.com/read/28882561/locomotor-and-reinforcing-effects-of-pentedrone-pentylone-and-methylone-in-rats
#10
Mehrak Javadi-Paydar, Jacques D Nguyen, Sophia A Vandewater, Tobin J Dickerson, Michael A Taffe
The broad diversity of synthetic cathinone psychostimulant drugs that are available to users complicates research efforts to provide understanding of health risks. Second generation cathinones pentedrone and pentylone are distinguished from each other by the 3,4-methylenedioxy structural motif (which distinguishes methamphetamine from 3,4-methylenedioxymethamphetamine) and each incorporates the α-alkyl chain motif contained in the transporter-inhibitor cathinones (3,4-methylenedioxypyrovalerone (MDPV), α-pyrrolidinopentiophenone (α-PVP)) but not in the monoamine releasers (mephedrone, methylone)...
September 4, 2017: Neuropharmacology
https://www.readbyqxmd.com/read/28882452/aav-php-b-mediated-global-scale-expression-in-the-mouse-nervous-system-enables-gba1-gene-therapy-for-wide-protection-from-synucleinopathy
#11
Giuseppe Morabito, Serena G Giannelli, Gabriele Ordazzo, Simone Bido, Valerio Castoldi, Marzia Indrigo, Tommaso Cabassi, Stefano Cattaneo, Mirko Luoni, Cinzia Cancellieri, Alessandro Sessa, Marco Bacigaluppi, Stefano Taverna, Letizia Leocani, José L Lanciego, Vania Broccoli
The lack of technology for direct global-scale targeting of the adult mouse nervous system has hindered research on brain processing and dysfunctions. Currently, gene transfer is normally achieved by intraparenchymal viral injections, but these injections target a restricted brain area. Herein, we demonstrated that intravenous delivery of adeno-associated virus (AAV)-PHP.B viral particles permeated and diffused throughout the neural parenchyma, targeting both the central and the peripheral nervous system in a global pattern...
August 10, 2017: Molecular Therapy: the Journal of the American Society of Gene Therapy
https://www.readbyqxmd.com/read/28864946/tmdim-an-improved-algorithm-for-the-structure-prediction-of-transmembrane-domains-of-bitopic-dimers
#12
Han Cao, Marcus C K Ng, Siti Azma Jusoh, Hio Kuan Tai, Shirley W I Siu
[Formula: see text]-Helical transmembrane proteins are the most important drug targets in rational drug development. However, solving the experimental structures of these proteins remains difficult, therefore computational methods to accurately and efficiently predict the structures are in great demand. We present an improved structure prediction method TMDIM based on Park et al. (Proteins 57:577-585, 2004) for predicting bitopic transmembrane protein dimers. Three major algorithmic improvements are introduction of the packing type classification, the multiple-condition decoy filtering, and the cluster-based candidate selection...
September 1, 2017: Journal of Computer-aided Molecular Design
https://www.readbyqxmd.com/read/28846141/the-effect-of-carboxamide-sulfonamide-replacement-in-arylpiperazinylalkyl-derivatives-on-activity-to-serotonin-and-dopamine-receptors
#13
Piotr Kowalski, Paweł Śliwa, Grzegorz Satała, Rafał Kurczab, Ilona Bartos, Karol Zuchowicz
A series of carboxamide and sulfonamide alkyl (p-xylyl and benzyl) 1-(2-methoxyphenyl)piperazine (o-OMe-PhP) and 1-(2,3-dichlorophenyl)piperazine (2,3-DCPP) analogs were prepared and tested for their affinity to bind to serotonin 5-HT1A /5-HT6 /5-HT7 and dopamine D2 receptors. This chemical modification let us explore the impact of the replacement of the carboxamide by the sulfonamide group on the affinity changes. In both the o-OMe-PhP and 2,3-DCPP series, the relative activities of the carboxamides versus sulfonamides toward the 5-HT1A /5-HT6 /5-HT7 and D2 receptors show similar trends...
August 28, 2017: Archiv der Pharmazie
https://www.readbyqxmd.com/read/28834749/composition-and-control-of-a-deg-enac-channel-during-presynaptic-homeostatic-plasticity
#14
Brian O Orr, David Gorczyca, Meg A Younger, Lily Y Jan, Yuh-Nung Jan, Graeme W Davis
The homeostatic control of presynaptic neurotransmitter release stabilizes information transfer at synaptic connections in the nervous system of organisms ranging from insect to human. Presynaptic homeostatic signaling centers upon the regulated membrane insertion of an amiloride-sensitive degenerin/epithelial sodium (Deg/ENaC) channel. Elucidating the subunit composition of this channel is an essential step toward defining the underlying mechanisms of presynaptic homeostatic plasticity (PHP). Here, we demonstrate that the ppk1 gene encodes an essential subunit of this Deg/ENaC channel, functioning in motoneurons for the rapid induction and maintenance of PHP...
August 22, 2017: Cell Reports
https://www.readbyqxmd.com/read/28801691/a-new-data-processing-routine-facilitating-the-identification-of-surface-adhered-proteins-from-bacterial-conditioning-films-via-qcm-d-maldi-tof-ms
#15
Siegfried Hohmann, Anke Neidig, Boris Kühl, Frank Kirschhöfer, Jörg Overhage, Gerald Brenner-Weiß
Conditioning films are an important factor in the initiation and development of microbial biofilms, which are the leading cause of chronic infections associated with medical devices. Here, we analyzed the protein content of conditioning films formed after exposure to supernatants of cultures of the human pathogen Pseudomonas aeruginosa PAO1. Adhesion of substances from the supernatant was monitored using quartz crystal microbalance with dissipation monitoring (QCM-D) sensor chips modified with the commonly used implant material titanium dioxide (TiO2)...
August 11, 2017: Analytical and Bioanalytical Chemistry
https://www.readbyqxmd.com/read/28795166/an-efficient-strategy-using-k-mers-to-analyse-16s-rrna-sequences
#16
Marcel Martínez-Porchas, Francisco Vargas-Albores
The use of k-mers has been a successful strategy for improving metagenomics studies, including taxonomic classifications, or de novo assemblies, and can be used to obtain sequences of interest from the available databases. The aim of this manuscript was to propose a simple but efficient strategy to generate k-mers and to use them to obtain and analyse in silico 16S rRNA sequence fragments. A total of 513,309 bacterial sequences contained in the SILVA database were considered for the study, and homemade PHP scripts were used to search for specific nucleotide chains, recover fragments of bacterial sequences, make calculations and organize information...
July 2017: Heliyon
https://www.readbyqxmd.com/read/28791579/visualizing-the-microscopic-world
#17
Nuno M F S A Cerqueira, Pedro A Fernandes, Maria João Ramos
Visualization can be a motivating way of teaching students about the microscopic world. This can become even more exciting if the information is based on accurate computational results rather than on crude approximations that eventually might create unreal alternative perceptions. Here, we report on a VMD plug-in, named vmdMagazine, which can turn computational simulations into stunning high-impact video presentations, suitable for classes/lectures and even conferences. The software will help students/audience to understand atoms and molecules better and learn to like them...
August 9, 2017: Interdisciplinary Sciences, Computational Life Sciences
https://www.readbyqxmd.com/read/28790886/molecular-bases-of-brain-preconditioning
#18
Oleg G Deryagin, Svetlana A Gavrilova, Khalil L Gainutdinov, Anna V Golubeva, Vyatcheslav V Andrianov, Guzel G Yafarova, Sergey V Buravkov, Vladimir B Koshelev
Preconditioning of the brain induces tolerance to the damaging effects of ischemia and prevents cell death in ischemic penumbra. The development of this phenomenon is mediated by mitochondrial adenosine triphosphate-sensitive potassium ([Formula: see text]) channels and nitric oxide signaling (NO). The aim of this study was to investigate the dynamics of molecular changes in mitochondria after ischemic preconditioning (IP) and the effect of pharmacological preconditioning (PhP) with the [Formula: see text]-channels opener diazoxide on NO levels after ischemic stroke in rats...
2017: Frontiers in Neuroscience
https://www.readbyqxmd.com/read/28747142/development-of-the-first-world-health-organization-lentiviral-vector-standard-toward-the-production-control-and-standardization-of-lentivirus-based-gene-therapy-products
#19
Yuan Zhao, Hannah Stepto, Christian K Schneider
Gene therapy is a rapidly evolving field. So far, there have been >2,400 gene therapy products in clinical trials and four products on the market. A prerequisite for producing gene therapy products is ensuring their quality and safety. This requires appropriately controlled and standardized production and testing procedures that result in consistent safety and efficacy. Assuring the quality and safety of lentivirus-based gene therapy products in particular presents a great challenge because they are cell-based multigene products that include viral and therapeutic proteins as well as modified cells...
August 2017: Human Gene Therapy Methods
https://www.readbyqxmd.com/read/28743180/factors-predictive-of-occult-nipple-areolar-complex-involvement-in-patients-with-carcinoma-in-situ-of-the-breast
#20
Hyeoseong Hwang, Seho Park, Ja Seung Koo, Hyung Seok Park, Seung Il Kim, Young Up Cho, Byeong-Woo Park, Jung Hyun Yoon, Min Jung Kim, Eun-Kyung Kim
OBJECTIVES: To investigate predictors of occult nipple-areolar complex (NAC) involvement in patients with carcinoma in situ (CIS) and to validate an online probability calculator (CancerMath; www.lifemath.net/cancer/breastcancer/nipplecalc/index.php). METHODS: Mastectomized patients with CIS (n = 104) were retrospectively selected. Clinicopathology and preoperative mammography, ultrasound, and magnetic resonance imaging (MRI) findings were analyzed. RESULTS: Histopathological NAC-positivity was confirmed in 20 (19...
July 25, 2017: Journal of Surgical Oncology
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