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https://www.readbyqxmd.com/read/29458110/investigation-of-adhesive-interactions-in-the-specific-targeting-of-triptorelin-conjugated-peg-coated-magnetite-nanoparticles-to-breast-cancer-cells
#1
Jingjie Hu, Sina Youssefian, John Obayemi, Karen Malatesta, Nima Rahbar, Winston Soboyejo
The understanding of adhesive interaction at the nanoscale between functionalized nanoparticles and biological cells is of great importance to develop effective theranostic nanocarriers for targeted cancer therapy. Here, we report a combination of experimental and computational approaches to evaluate the adhesion between Triptorelin (a Luteinizing Hormone-Releasing Hormone (LHRH) agonist)-conjugated poly-(ethylene glycol) (PEG)-coated magnetite nanoparticles (Triptorelin-MNPs) and breast cells. The adhesion forces between Triptorelin-MNPs and normal/cancerous breast cells are obtained using atomic force microscopy...
February 16, 2018: Acta Biomaterialia
https://www.readbyqxmd.com/read/29458089/structural-and-biophysical-insight-into-dual-site-binding-of-the-protoberberine-alkaloid-palmatine-to-parallel-g-quadruplex-dna-using-nmr-fluorescence-and-circular-dichroism-spectroscopy
#2
Kumar Padmapriya, Ritu Barthwal
Plant derived small molecules, which interact with and stabilize G-quadruplex DNA, act as inhibitors of telomere elongation and oncogene expression in humans. The inhibition of telomerase enzyme has immense potential since it is over expressed in most cancer cells. Interaction of palmatine, an antitumor alkaloid, to parallel G-quadruplex DNA, [d(TTGGGGT)]4 and [d(TTAGGGT)]4 , has been investigated using Nuclear Magnetic Resonance (NMR), fluorescence and Circular Dichroism (CD) spectroscopy. Titrations were monitored by1 H and31 P NMR spectra and solution structure of palmatine-[d(TTGGGGT)]4 complex was obtained by restrained Molecular Dynamics (rMD) simulations using distance restraints from 2D NOESY spectra...
February 16, 2018: Biochimie
https://www.readbyqxmd.com/read/29457905/computational-investigation-on-the-influence-of-halogen-atoms-on-the-photophysical-properties-of-tetraphenylporphyrin-and-its-zinc-ii-complexes
#3
Bruna Clara De Simone, Gloria Mazzone, Nino Russo, Emilia Sicilia, Marirosa Toscano
How the tetraphenylporphyrin (TPP) and its zinc (II) complex (ZnTPP) photophysical properties (adsorption energies, singlet-triplet energy gap and spin orbit coupling contributions) can change due to the presence of an increasing number of heavy atoms in their molecular structures has been investigated by means of density functional theory and its time dependent formulation. Results show as the increase of the atomic mass of the substituted halogen strongly enhances the spin-orbit coupling values allowing a more efficient singlet-triplet intersystem crossing...
February 19, 2018: Journal of Physical Chemistry. A
https://www.readbyqxmd.com/read/29457824/understanding-the-conformational-analysis-of-gababutin-based-hybrid-peptides
#4
Maruthi Konda, Rohit G Jadhav, Sayan Maiti, Shaikh M Mobin, Brice Kauffmann, Apurba K Das
Constrained γ-amino acid gababutin (Gbn) based peptides that form different conformations have been synthesized. Striving to rationalize the impact of side chain orientations framing tetrapeptide-based supramolecular organic frameworks and morphological entities, Gbn incorporated hybrid peptides Boc-Gbn-Aib-Aaa-Aib-OMe (where Aaa = Phe(F) for peptide 1, Leu(L) for peptide 2 and Tyr(Y) for peptide 3) were synthesized by changing the amino acid at the third position. The solution state dual folded conformation (C12 /C10 H-bonded) is probed by 2D NMR spectroscopy in support of a DMSO-d6 titration and VT NMR experiments...
February 19, 2018: Organic & Biomolecular Chemistry
https://www.readbyqxmd.com/read/29457454/rationally-designed-multifunctional-self-assembled-nanoparticles-for-covalently-networked-flexible-and-self-healable-superhydrophobic-composite-films
#5
Yujin Lee, Eun-Ah You, Young-Geun Ha
For constructing bio-inspired functional films with various superhydrophobic functions including self-cleaning, anti-corrosion, anti-bioadhesion, and oil-water separation, hydrophobic nanomaterials have been widely used as crucial structural components. In general, hydrophobic nanomaterials, however, cannot form strong chemical bond networks in organic-inorganic hybrid composite films because of the absence of chemically compatible binding components. Herein, we report the rationally designed, multifunctional self-assembled nanoparticles with tunable functionalities of covalent cross-linking and hydrophobicity for constructing three-dimensionally interconnected superhydrophobic composite films via a facile solution-based fabrication at room temperature...
February 19, 2018: ACS Applied Materials & Interfaces
https://www.readbyqxmd.com/read/29457325/from-linear-to-angular-isomers-achieving-tunable-charge-transport-in-single-crystal-indolocarbazoles-via-delicate-synergetic-ch-nh%C3%A2-%C3%A2-%C3%A2-pi-interactions
#6
Hui Jiang, Peng Hu, Jun Ye, Apoorva Chaturvedi, Keke K Zhang, Yongxin Li, Yi Long, Denis Fichou, Christian Kloc, Wenping Hu
Four five fused-ring isomers were rationally designed and synthesized to investigate the isomeric influence of linear and angular shapes in affecting their molecular packing and resultant electronic properties. Single-crystal field-effect transistors showed mobility order of 5,7-ICZ (3.61 cm2 V-1 s-1) > 5,11-ICZ (0.55 cm2 V-1 s-1) > 5,12-ICZ (~10-5 cm2 V-1 s-1) and 11,12-ICZ (~10-6 cm2 V-1 s-1). Theoretical calculations based on density functional theory (DFT) and polaron transport model revealed that 5, 7-ICZ can reach higher mobilities than the others thanks to relatively higher hole transfer integral that links to stronger intermolecular interaction due to the presence of multiple NH···pi and CH···pi(py) interactions with energy close to common NH···N hydrogen bonds, as well as overall lower hole-vibrational coupling owing to the absence of coupling of holes to low frequency modes due to better pi conjugation...
February 18, 2018: Angewandte Chemie
https://www.readbyqxmd.com/read/29457296/silk-and-silk-like-supramolecular-materials
#7
REVIEW
Tanner D Fink, R Helen Zha
Silk is a source of marvel for centuries as one of nature's high-performance materials. More recently, chemical and structural analysis techniques have helped explore the relationship between silk's properties and its hierarchical structure. Furthermore, recombinant protein engineering as well as polymer and organic synthesis techniques have enabled the production of silk-like materials. It has become apparent that silk is a supramolecular polymer with many of the properties exhibited by well-known synthetic supramolecular materials, such as block copolymers, liquid crystals, thermoplastic elastomers, and self-assembling peptides...
February 19, 2018: Macromolecular Rapid Communications
https://www.readbyqxmd.com/read/29457241/can-rationing-through-inconvenience-be-ethical
#8
Nir Eyal, Paul L Romain, Christopher Robertson
In this article, we provide a comprehensive analysis and a normative assessment of rationing through inconvenience as a form of rationing. By "rationing through inconvenience" in the health sphere, we refer to a nonfinancial burden (the inconvenience) that is either intended to cause or has the effect of causing patients or clinicians to choose an option for health-related consumption that is preferred by the health system for its fairness, efficiency, or other distributive desiderata beyond assisting the immediate patient...
January 2018: Hastings Center Report
https://www.readbyqxmd.com/read/29457238/rationing-care-through-collaboration-and-shared-values
#9
James E Sabin
Although "rationing" continues to be a dirty word for the public in health policy discourse, Nir Eyal and colleagues handle the concept exactly right in their article in this issue of the Hastings Center Report. They correctly characterize rationing as an ethical requirement, not a moral abomination. They identify the key health policy question as how rationing can best be done, not whether it should be done at all. They make a cogent defense of what they call "rationing through inconvenience" as a justifiable allocational technique...
January 2018: Hastings Center Report
https://www.readbyqxmd.com/read/29457140/h-2-evolution-with-covalent-organic-framework-photocatalysts
#10
REVIEW
Tanmay Banerjee, Kerstin Gottschling, Gökcen Savasci, Christian Ochsenfeld, Bettina V Lotsch
Covalent organic frameworks (COFs) are a new class of crystalline organic polymers that have garnered significant recent attention as highly promising H2 evolution photocatalysts. This Perspective discusses the advances in this field of energy research while highlighting the underlying peremptory factors for the rational design of readily tunable COF photoabsorber-cocatalyst systems for optimal photocatalytic performance.
February 9, 2018: ACS Energy Letters
https://www.readbyqxmd.com/read/29456795/discovery-of-ebi-2511-a-highly-potent-and-orally-active-ezh2-inhibitor-for-the-treatment-of-non-hodgkin-s-lymphoma
#11
Biao Lu, Xiaodong Shen, Lei Zhang, Dong Liu, Caihua Zhang, Jingsong Cao, Ru Shen, Jiayin Zhang, Dan Wang, Hong Wan, Zhibin Xu, Ming-Hsun Ho, Minsheng Zhang, Lianshan Zhang, Feng He, Weikang Tao
A novel series of benzofuran derived EZH2 inhibitors were discovered through a scaffold hopping approach based on the clinical compound of EPZ-6438. Further rational structure-activity relationship exploration and optimization led to the discovery of more potent EZH2 inhibitors with oral bioavailability in mice and rats. A lead compound EBI-2511 (compound 34 ) demonstrated excellent in vivo efficacy in Pfeiffer tumor Xenograft models in mouse and is under preclinical development for the treatment of cancers associated with EZH2 mutations...
February 8, 2018: ACS Medicinal Chemistry Letters
https://www.readbyqxmd.com/read/29456534/critical-role-of-tgf-%C3%AE-and-il-2-receptor-signaling-in-foxp3-induction-by-an-inhibitor-of-dna-methylation
#12
Kristin Freudenberg, Nadja Lindner, Sebastian Dohnke, Annette I Garbe, Sonja Schallenberg, Karsten Kretschmer
Under physiological conditions, CD4+ regulatory T (Treg) cells expressing the transcription factor Foxp3 are generated in the thymus [thymus-derived Foxp3+ Treg (tTregs) cells] and extrathymically at peripheral sites [peripherally induced Foxp3+ Treg (pTreg) cell], and both developmental subsets play non-redundant roles in maintaining self-tolerance throughout life. In addition, a variety of experimental in vitro and in vivo modalities can extrathymically elicit a Foxp3+ Treg cell phenotype in peripheral CD4+ Foxp3- T cells, which has attracted much interest as an approach toward cell-based therapy in clinical settings of undesired immune responses...
2018: Frontiers in Immunology
https://www.readbyqxmd.com/read/29456508/the-molecular-determinants-of-small-molecule-ligand-binding-at-p2x-receptors
#13
Gaia Pasqualetto, Andrea Brancale, Mark T Young
P2X receptors are trimeric eukaryotic ATP-gated cation channels. Extracellular ATP-their physiological ligand-is released as a neurotransmitter and in conditions of cell damage such as inflammation, and substantial evidence implicates P2X receptors in diseases including neuropathic pain, cancer, and arthritis. In 2009, the first P2X crystal structure, Danio rerio P2X4 in the apo - state, was published, and this was followed in 2012 by the ATP-bound structure. These structures transformed our understanding of the conformational changes induced by ATP binding and the mechanism of ligand specificity, and enabled homology modeling of mammalian P2X receptors for ligand docking and rational design of receptor modulators...
2018: Frontiers in Pharmacology
https://www.readbyqxmd.com/read/29456375/assessment-of-queries-received-by-the-drug-information-center-at-king-saud-medical-city
#14
Dlal Abdulrahman Almazrou, Sheraz Ali, Jasser Ali Alzhrani
Background: The complexity of drug therapies has increased the need to evaluate the drug information scientifically. In this regard, the aim of drug information centers (DICs) is to promote rational use of drugs in a health-care setting. DI pharmacists play a vital role in providing the necessary and reliable information on drugs to promote the concept of rational drug use, eventually leading to a better patient outcome. The objective of the present study was to assess the drug-related queries received by the DIC at the King Saud Medical City (KSMC) from health-care professionals working in a large tertiary care setting...
October 2017: Journal of Pharmacy & Bioallied Sciences
https://www.readbyqxmd.com/read/29456288/distributional-learning-of-subcategories-in-an-artificial-grammar-category-generalization-and-subcategory-restrictions
#15
Patricia A Reeder, Elissa L Newport, Richard N Aslin
There has been significant recent interest in clarifying how learners use distributional information during language acquisition. Many researchers have suggested that distributional learning mechanisms play a major role during grammatical category acquisition, since linguistic form-classes (like noun and verb ) and subclasses (like masculine and feminine grammatical gender) are primarily defined by the ways lexical items are distributed in syntactic contexts. Though recent experimental work has affirmed the importance of distributional information for category acquisition, there has been little evidence that learners can acquire linguistic subclasses based only on distributional cues...
December 2017: Journal of Memory and Language
https://www.readbyqxmd.com/read/29456107/design-synthesis-and-discovery-of-5-1-3-diphenyl-1h-pyrazol-4-yl-methylene-pyrimidine-2-4-6-1h-3h-5h-triones-and-related-derivatives-as-novel-inhibitors-of-mpges-1
#16
Kai Ding, Ziyuan Zhou, Shuo Zhou, Yaxia Yuan, Kyungbo Kim, Ting Zhang, Xirong Zheng, Fang Zheng, Chang-Guo Zhan
Human mPGES-1 has emerged as a promising target in exploring a next generation of anti-inflammatory drugs, as selective mPGES-1 inhibitors are expected to discriminatively suppress the production of induced PGE2 without blocking the normal biosynthesis of other prostanoids including homeostatic PGE2 . Therefore, this therapeutic approach is believed to reduce the adverse effects associated with the application of traditional non-steroidal anti-inflammatory drugs (tNSAIDs) and selective COX-2 inhibitors (coxibs)...
February 8, 2018: Bioorganic & Medicinal Chemistry Letters
https://www.readbyqxmd.com/read/29455522/all-mxene-based-integrated-electrode-constructed-by-ti3c2-nanoribbon-framework-host-and-nanosheet-interlayer-for-high-energy-density-li-s-batteries
#17
Yanfeng Dong, Shuanghao Zheng, Jieqiong Qin, Xuejun Zhao, Haodong Shi, Xiaohui Wang, Jian Chen, Zhong-Shuai Wu
High-energy-density lithium-sulfur (Li-S) batteries hold promise for next-generation portable electronic devices, but are facing great challenges in rational construction of novel high-performance flexible electrode and innovative cell configuration for actual applications. Here we demonstrated an all-MXene-based flexible and integrated sulfur cathode, enabled by three dimensional alkalized Ti3C2 MXene nanoribbon (a-Ti3C2 MNR) frameworks as S/polysulfides host (a-Ti3C2-S) and two dimensional delaminated Ti3C2 MXene (d-Ti3C2) nanosheets as interlayer on polypropylene (PP) separator, for high-energy and long-cycle Li-S batteries...
February 17, 2018: ACS Nano
https://www.readbyqxmd.com/read/29455053/the-becoming-of-methadone-in-kenya-how-an-intervention-s-implementation-constitutes-recovery-potential
#18
Tim Rhodes
This analysis treats the recent introduction of methadone treatment in Kenya as a case of 'evidence-making intervention'. Using 30 qualitative interviews with people in receipt of methadone treatment in Nairobi, Kenya, methadone's becoming is treated as an effect of its narrative and material implementations. The interviews are shown to enact a narrative of methadone recovery potential towards normalcy beyond addiction. Such recovery potential is materialised in practice through social interactions wherein methadone's embodied effects are seen to be believed...
February 10, 2018: Social Science & Medicine
https://www.readbyqxmd.com/read/29455020/bayesian-networks-of-age-estimation-and-classification-based-on-dental-evidence-a-study-on-the-third-molar-mineralization
#19
Emanuele Sironi, Vilma Pinchi, Francesco Pradella, Martina Focardi, Silvia Bozza, Franco Taroni
Not only does the Bayesian approach offer a rational and logical environment for evidence evaluation in a forensic framework, but it also allows scientists to coherently deal with uncertainty related to a collection of multiple items of evidence, due to its flexible nature. Such flexibility might come at the expense of elevated computational complexity, which can be handled by using specific probabilistic graphical tools, namely Bayesian networks. In the current work, such probabilistic tools are used for evaluating dental evidence related to the development of third molars...
February 9, 2018: Journal of Forensic and Legal Medicine
https://www.readbyqxmd.com/read/29454983/old-and-new-glycopeptide-antibiotics-from-product-to-gene-and-back-in-the-post-genomic-era
#20
REVIEW
Giorgia Letizia Marcone, Elisa Binda, Francesca Berini, Flavia Marinelli
Glycopeptide antibiotics are drugs of last resort for treating severe infections caused by multi-drug resistant Gram-positive pathogens. First-generation glycopeptides (vancomycin and teicoplanin) are produced by soil-dwelling actinomycetes. Second-generation glycopeptides (dalbavancin, oritavancin, and telavancin) are semi-synthetic derivatives of the progenitor natural products. Herein, we cover past and present biotechnological approaches for searching for and producing old and new glycopeptide antibiotics...
February 15, 2018: Biotechnology Advances
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