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https://www.readbyqxmd.com/read/28241458/bulgecin%C3%A2-a-%C3%A2-the%C3%A2-key%C3%A2-to%C3%A2-a%C3%A2-broad-spectrum%C3%A2-inhibitor%C3%A2-that%C3%A2-targets%C3%A2-lytic%C3%A2-transglycosylases
#1
Allison H Williams, Richard Wheeler, Constance Thiriau, Ahmed Haouz, Muhamed-Kheir Taha, Ivo G Boneca
Lytic transglycosylases (Lts) are involved in recycling, cell division, and metabolism of the peptidoglycan. They have been understudied for their usefulness as potential antibacterial targets due to their high redundancy in Gram-negative bacteria. Bulgecin A is an O-sulphonated glycopeptide that targets primarily soluble lytic tranglycosylases (Slt). It has been shown that bulgecin A increases the efficacy of β-lactams that target penicillin bindings proteins (PBPs). Here, we present the high-resolution crystal structure of LtgA from Neisseria meningitidis strain MC58, a membrane bound homolog of Escherichia coli Slt, in complex with bulgecin A...
February 22, 2017: Antibiotics
https://www.readbyqxmd.com/read/28241453/synthesis-of-reusable-silica-nanosphere-supported-pt-iv-complex-for-formation-of-disulfide-bonds-in-peptides
#2
Xiaonan Hou, Xiaowei Zhao, Yamei Zhang, Aiying Han, Shuying Huo, Shigang Shen
Some peptide-based drugs, including oxytocin, vasopressin, ziconotide, pramlintide, nesiritide, and octreotide, contain one intramolecular disulfide bond. A novel and reusable monodispersed silica nanosphere-supported Pt(IV) complex (SiO₂@TPEA@Pt(IV)); TPEA: N-[3-(trimethoxysilyl)propyl]ethylenediamine) was synthesized via a four-step procedure and was used for the formation of intramolecular disulfide bonds in peptides. Transmission electron microscopy (TEM) and chemical mapping results for the Pt(II) intermediates and for SiO₂@TPEA@Pt(IV) show that the silica nanospheres possess a monodisperse spherical structure and contain uniformly-distributed Si, O, C, N, Cl, and Pt...
February 22, 2017: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
https://www.readbyqxmd.com/read/28241201/automated-quantification-of-the-impact-of-defects-on-the-mechanical-behavior-of-dna-origami-nanoplates
#3
Bowen Liang, Anand Nagarajan, Michael W Hudoba, Ricardo Alvarez, Carlos Castro, Soheil Soghrati
DNA origami is a method for the bottom-up self-assembly of complex nanostructures for applications such as biosensing, drug delivery, nanopore technologies, and nanomechanical devices. Effective design of such nanostructures requires a good understanding of their mechanical behavior. While a number of studies have focused on the mechanical properties of DNA origami structures, considering defects arising from molecular self-assembly is largely unexplored. In this manuscript, we present an automated computational framework to analyze the impact of such defects on the structural integrity of a model DNA origami nanoplate...
February 23, 2017: Journal of Biomechanical Engineering
https://www.readbyqxmd.com/read/28240545/ammonia-promoted-one-pot-tetrazolopiperidinone-synthesis-by-ugi-reaction
#4
Pravin Patil, Katarzyna Kurpiewska, Justyna Kalinowska-Tłuścik, Alexander Dömling
Ammonia in the tetrazole-Ugi variation together with -amino acid methyl ester derived isocyanides provides tetrazolopyrazinone in good to high yields in one-pot. Scope and limitations of this reaction are provided by performing >70 reactions. The scaffold is useful to fill HTS screening decks and in structure-based drug design.
February 27, 2017: ACS Combinatorial Science
https://www.readbyqxmd.com/read/28240292/the-role-of-dorsal-hippocampal-dopamine-d1-type-receptors-in-social-learning-social-interactions-and-food-intake-in-male-and-female-mice
#5
Richard Matta, Angela Nicole Tiessen, Elena Choleris
The neurobiological mechanisms underlying social learning (ie, in which an animals learning is influenced by another) are slowly being unraveled. Previous work with systemic treatments shows that dopamine (DA) D1-type receptors mediate social learning in the social transmission of food preferences (STFP) in mice (Choleris et al, 2011). This study examines the involvement of one brain region underlying this effect. The ventral tegmental area has dopaminergic projections to many limbic structures, including the hippocampus-a site important for social learning in the STFP in rodents...
February 27, 2017: Neuropsychopharmacology: Official Publication of the American College of Neuropsychopharmacology
https://www.readbyqxmd.com/read/28240275/simple-platform-for-chronic-imaging-of-hippocampal-activity-during-spontaneous-behaviour-in-an-awake-mouse
#6
Vincent Villette, Mathieu Levesque, Amine Miled, Benoit Gosselin, Lisa Topolnik
Chronic electrophysiological recordings of neuronal activity combined with two-photon Ca(2+) imaging give access to high resolution and cellular specificity. In addition, awake drug-free experimentation is required for investigating the physiological mechanisms that operate in the brain. Here, we developed a simple head fixation platform, which allows simultaneous chronic imaging and electrophysiological recordings to be obtained from the hippocampus of awake mice. We performed quantitative analyses of spontaneous animal behaviour, the associated network states and the cellular activities in the dorsal hippocampus as well as estimated the brain stability limits to image dendritic processes and individual axonal boutons...
February 27, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28240184/from-protein-structure-to-small-molecules-recent-advances-and-applications-to-fragment-based-drug-discovery
#7
Leonardo G Ferreira, Adriano D Andricopulo
Fragment-based drug discovery (FBDD) is a broadly used strategy in structure-guided ligand design, whereby low-molecular weight hits move from lead-like to drug-like compounds. Over the past 15 years, an increasingly important role of the integration of these strategies into industrial and academic research platforms has been successfully established, allowing outstanding contributions to drug discovery. One important factor for the current prominence of FBDD is the better coverage of the chemical space provided by fragment-like libraries...
February 24, 2017: Current Topics in Medicinal Chemistry
https://www.readbyqxmd.com/read/28240180/structure-based-virtual-screening-approaches-in-kinase-directed-drug-discovery
#8
Dávid Bajusz, György G Ferenczy, György M Keserű
Protein kinases are one of the most targeted protein families in current drug discovery pipelines. They are implicated in many oncological, inflammatory, CNS-related and other clinical indications. Virtual screening is a computational technique with a diverse set of available tools that has been shown many times to provide novel starting points for kinase-directed drug discovery. This review starts with a concise overview of the function, structural features and inhibitory mechanisms of protein kinases. In addition to briefly reviewing practical aspects of structure-based virtual screenings, we discuss several case studies to illustrate the state of the art in the virtual screening for type I, type II, allosteric (type III-V) and covalent (type VI) kinase inhibitors...
February 24, 2017: Current Topics in Medicinal Chemistry
https://www.readbyqxmd.com/read/28240176/preparation-of-porous-%C3%AE-fe2o3-mwo3-multifunctional-nanoparticles-for-drug-loading-and-controlled-release
#9
Hongxia Peng, Qin Huang, Tengyan Wu, Jin Wen, Hengping He
We constructed a novel mesoporous WO3 shell layered γ-Fe2O3@mWO3 (m was short for mesoporous) core-shell structured drug nano-carrier to investigate loading and controllable release properties of ibuprofen (IBU). This nanocomposite composed of mesoporous WO3 shell with magnetic γ-Fe2O3 core. They possesses high surface area of 100.09 m2/g, provides large accessible pore diameter of 6.0 nm for adsorption of drug molecules, high magnetization saturation value of 43.6 emu/g for drug targeting under foreign magnetic fields, quickly convert electromagnetic energy into thermal energy for controlled release by microwave-triggered which was caused by mWO3 shell...
February 24, 2017: Current Drug Delivery
https://www.readbyqxmd.com/read/28239773/high-resolution-solid-state-nmr-spectroscopy-of-the-yersinia-pestis-outer-membrane-protein-ail-in-lipid-membranes
#10
Yong Yao, Samit Kumar Dutta, Sang Ho Park, Ratan Rai, L Miya Fujimoto, Andrey A Bobkov, Stanley J Opella, Francesca M Marassi
The outer membrane protein Ail (Adhesion invasion locus) is one of the most abundant proteins on the cell surface of Yersinia pestis during human infection. Its functions are expressed through interactions with a variety of human host proteins, and are essential for microbial virulence. Structures of Ail have been determined by X-ray diffraction and solution NMR spectroscopy, but those samples contained detergents that interfere with functionality, thus, precluding analysis of the structural basis for Ail's biological activity...
February 26, 2017: Journal of Biomolecular NMR
https://www.readbyqxmd.com/read/28238947/identification-of-novel-mrp3-inhibitors-based-on-computational-models-and-validation-using-an-in-vitro-membrane-vesicle-assay
#11
Izna Ali, Matthew A Welch, Yang Lu, Peter W Swaan, Kim L R Brouwer
INTRODUCTION: Multidrug resistance-associated protein 3 (MRP3), an efflux transporter on the hepatic basolateral membrane, may function as a compensatory mechanism to prevent the accumulation of anionic substrates (e.g., bile acids) in hepatocytes. Inhibition of MRP3 may disrupt bile acid homeostasis and is one hypothesized risk factor for the development of drug-induced liver injury (DILI). Therefore, identifying potential MRP3 inhibitors could help mitigate the occurrence of DILI. METHODS: Bayesian models were developed using MRP3 transporter inhibition data for 86 structurally diverse drugs...
February 23, 2017: European Journal of Pharmaceutical Sciences
https://www.readbyqxmd.com/read/28238916/antiresorptive-and-anti-angiogenetic-octacalcium-phosphate-functionalized-with-bisphosphonates-an-in-vitro-tri-culture-study
#12
Lucia Forte, Paola Torricelli, Elisa Boanini, Massimo Gazzano, Milena Fini, Adriana Bigi
: Development of new materials for the local administration of bisphosphonates (BPs) is aimed to avoid the negative side effects of prolonged systemic use of these potent drugs. In this work, we synthesized octacalcium phosphate (OCP) in the presence of two potent BPs and obtained a single crystalline phase up to a zoledronate and alendronate content of 3.5 wt% and 5.2 wt%, respectively. Both BPs provoke minor structural modifications and a reduction of the crystal dimensions of OCP, which suggests a preferential interaction of the BPs with the structure of the calcium phosphate...
February 23, 2017: Acta Biomaterialia
https://www.readbyqxmd.com/read/28238898/smart-carriers-for-controlled-drug-delivery-thermosensitive-polymers-embedded-in-ordered-mesoporous-carbon
#13
Meisam V Kiamahalleh, Amir Mellati, S Amirhossein Madani, Phillip Pendleton, Hu Zhang, S Hadi Madani
An efficient drug delivery system was introduced. The carrier was synthesized by combination of an ordered mesoporous carbon (CMK3) and a thermosensitive polymer, Poly(N-isopropylacrylamide), known as PNIPAAm. The polymers with two different chain lengths (PNIPAAMm-100n and PNIPAAm 400n) were synthesized and each of the polymers was embedded in CMK3 to form composite materials. Nitrogen adsorption isotherm and scanning electron microscopy of the samples showed a uniform embedding of PNIPAAMm-100n but a non-uniform embedding of PNIPAAMm-400n...
February 23, 2017: Journal of Pharmaceutical Sciences
https://www.readbyqxmd.com/read/28238787/aptamer-based-liposomes-improve-specific-drug-loading-and-release
#14
Kevin Plourde, Rabeb Mouna Derbali, Arnaud Desrosiers, Céline Dubath, Alexis Vallée-Bélisle, Jeanne Leblond
Aptamer technology has shown much promise in cancer therapeutics for its targeting abilities. However, its potential to improve drug loading and release from nanocarriers has not been thoroughly explored. In this study, we employed drug-binding aptamers to actively load drugs into liposomes. We designed a series of DNA aptamer sequences specific to doxorubicin, displaying multiple binding sites and various binding affinities. The binding ability of aptamers was preserved when incorporated into cationic liposomes, binding up to 15equivalents of doxorubicin per aptamer, therefore drawing the drug into liposomes...
February 23, 2017: Journal of Controlled Release: Official Journal of the Controlled Release Society
https://www.readbyqxmd.com/read/28238510/piperazines-as-nootropic-agents-new-derivatives-of-the-potent-cognition-enhancer-dm235-carrying-hydrophilic-substituents
#15
Maria Vittoria Martino, Luca Guandalini, Lorenzo Di Cesare Mannelli, Marta Menicatti, Gianluca Bartolucci, Silvia Dei, Dina Manetti, Elisabetta Teodori, Carla Ghelardini, Maria Novella Romanelli
The piperazine ring of the potent nootropic drug DM235 has been decorated with H-bond donor and acceptor groups (CH2OH, CH2OMe, CH2OCOMe, COOEt); the aim was to insert new functional groups, suitable for further chemical manipulation. The influence of these modifications on nootropic activity was assessed by means of the mouse passive avoidance test; some of the newly synthesized molecules (alcohol 7b, acetate 8b and ester 10d) showed interesting in vivo potency. This makes it possible to use these functional groups for adding other residues, in order to increase molecular diversity, or for anchoring a biotin group, to obtain compounds useful to capture the biological target...
February 16, 2017: Bioorganic & Medicinal Chemistry
https://www.readbyqxmd.com/read/28238471/structural-basis-of-substrate-recognition-by-the-multidrug-resistance-protein-mrp1
#16
Zachary Lee Johnson, Jue Chen
The multidrug resistance protein MRP1 is an ATP-binding cassette (ABC) transporter that confers resistance to many anticancer drugs and plays a role in the disposition and efficacy of several opiates, antidepressants, statins, and antibiotics. In addition, MRP1 regulates redox homeostasis, inflammation, and hormone secretion. Using electron cryomicroscopy, we determined the molecular structures of bovine MRP1 in two conformations: an apo form at 3.5 Å without any added substrate and a complex form at 3.3 Å with one of its physiological substrates, leukotriene C4...
February 22, 2017: Cell
https://www.readbyqxmd.com/read/28238428/sensitive-screening-of-abused-drugs-in-dried-blood-samples-using-ultra-high-performance-liquid-chromatography-ion-booster-quadrupole-time-of-flight-mass-spectrometry-uhplc-ib-qtof-ms
#17
Divyabharathi Chepyala, I-Lin Tsai, Hsiao-Wei Liao, Guan-Yuan Chen, Hsi-Chun Chao, Ching-Hua Kuo
An increased rate of drug abuse is a major social problem worldwide. The dried blood spot (DBS) sampling technique offers many advantages over using urine or whole blood sampling techniques. This study developed a simple and efficient ultra-high-performance liquid chromatography-ion booster-quadrupole time-of-flight mass spectrometry (UHPLC-IB-QTOF-MS) method for the analysis of abused drugs and their metabolites using DBS. Fifty-seven compounds covering the most commonly abused drugs, including amphetamines, opioids, cocaine, benzodiazepines, barbiturates, and many other new and emerging abused drugs, were selected as the target analytes of this study...
February 21, 2017: Journal of Chromatography. A
https://www.readbyqxmd.com/read/28238425/reliable-screening-and-confirmation-of-156-multi-class-illegal-adulterants-in-dietary-supplements-based-on-extracted-common-ion-chromatograms-by-ultra-high-performance-liquid-chromatography-quadrupole-time-of-flight-mass-spectrometry
#18
Eun Hye Kim, Hee Seung Seo, Nam Yong Ki, Na-Hyun Park, Wonwoong Lee, Jung Ah Do, Sungkwan Park, Sun Young Baek, Bongjin Moon, Han Bin Oh, Jongki Hong
An analytical method for the reliable screening and confirmation of 156 illegal drugs (58 erectile dysfunction drugs, 49 synthetic steroids, 26 anabolic steroids, and 23 anti-histamine drugs) in supplementary diets using ultra-high-performance liquid chromatography coupled with quadrupole/time-of-flight mass spectrometry (UHPLC-Q/TOF-MS) was developed. Various types of supplements (liquid, capsule, powder, pill and tablet) with complicated matrices were pretreated by simple liquid-liquid extraction. The wide scope of 156 target compounds was effectively determined within 15min in the positive ion mode, detecting the compounds at a sub-ppb level...
February 20, 2017: Journal of Chromatography. A
https://www.readbyqxmd.com/read/28238127/ligand-exchange-and-1-h-nmr-quantification-of-single-and-mixed-moiety-thiolated-ligand-shells-on-gold-nanoparticles
#19
Ashley M Smith, Jill E Millstone
The use of nanoparticles in biomedicine critically depends on their surface chemistry. For metal nanoparticles, a common way to tune this surface chemistry is through mass action ligand exchange, where ligand exchange can be used to expand the functionality of the resulting nanoparticle conjugates. Specifically, the quantity, identity, and arrangement of the molecules in the resulting ligand shell each can be tuned significantly. Here, we describe methods to exchange and quantify thiolated and non-thiolated ligands on gold nanoparticle surfaces...
2017: Methods in Molecular Biology
https://www.readbyqxmd.com/read/28238067/acquisition-of-tn6018-3-cs-regions-increases-colistin-mics-against-acinetobacter-baumannii-isolates-harboring-new-variants-of-abars
#20
Mohammad Savari, Alireza Ekrami, Saeed Shoja, Abbas Bahador
Colistin is the last hope to treat extensively drug resistance (XDR) Acinetobacter baumannii (A. baumannii) infections, but resistance to colistin is currently reported in clinical centers all over the world. Here, we studied two colistin-resistant A. baumannii isolates with a difference in minimum inhibitory concentrations (MICs) that were isolated from a single burn patient during treatment in the hospitalization period. The international clonal (IC) lineage, multilocus sequence typing (MLST), and multiple loci variable number tandem repeat (VNTR) analysis (MLVA) typing were used to characterize the relatedness of A...
February 25, 2017: Folia Microbiologica
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