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Frontiers in Chemistry

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https://www.readbyqxmd.com/read/29109946/the-binding-mode-of-the-sonic-hedgehog-inhibitor-robotnikinin-a-combined-docking-and-qm-mm-md-study
#1
Manuel Hitzenberger, Daniela Schuster, Thomas S Hofer
Erroneous activation of the Hedgehog pathway has been linked to a great amount of cancerous diseases and therefore a large number of studies aiming at its inhibition have been carried out. One leverage point for novel therapeutic strategies targeting the proteins involved, is the prevention of complex formation between the extracellular signaling protein Sonic Hedgehog and the transmembrane protein Patched 1. In 2009 robotnikinin, a small molecule capable of binding to and inhibiting the activity of Sonic Hedgehog has been identified, however in the absence of X-ray structures of the Sonic Hedgehog-robotnikinin complex, the binding mode of this inhibitor remains unknown...
2017: Frontiers in Chemistry
https://www.readbyqxmd.com/read/29094037/solid-phase-synthesis-of-difficult-purine-rich-pnas-through-selective-hmb-incorporation-application-to-the-total-synthesis-of-cell-penetrating-peptide-pnas
#2
Julien Tailhades, Hotake Takizawa, Michael J Gait, Don A Wellings, John D Wade, Yoshitsugu Aoki, Fazel Shabanpoor
Antisense oligonucleotide (ASO)-based drug development is gaining significant momentum following the recent FDA approval of Eteplirsen (an ASO based on phosphorodiamidate morpholino) and Spinraza (2'-O-methoxyethyl-phosphorothioate) in late 2016. Their attractiveness is mainly due to the backbone modifications which have improved the in vivo characteristics of oligonucleotide drugs. Another class of ASO, based on peptide nucleic acid (PNA) chemistry, is also gaining popularity as a platform for development of gene-specific therapy for various disorders...
2017: Frontiers in Chemistry
https://www.readbyqxmd.com/read/29090209/specialty-grand-challenges-in-supramolecular-chemistry
#3
EDITORIAL
Tony D James
No abstract text is available yet for this article.
2017: Frontiers in Chemistry
https://www.readbyqxmd.com/read/29082226/great-challenges-in-catalysis-and-photocatalysis
#4
EDITORIAL
Bunsho Ohtani
No abstract text is available yet for this article.
2017: Frontiers in Chemistry
https://www.readbyqxmd.com/read/29082225/electrochemical-oxidation-of-resorcinol-in-aqueous-medium-using-boron-doped-diamond-anode-reaction-kinetics-and-process-optimization-with-response-surface-methodology
#5
Bahadır K Körbahti, Pelin Demirbüken
Electrochemical oxidation of resorcinol in aqueous medium using boron-doped diamond anode (BDD) was investigated in a batch electrochemical reactor in the presence of Na2SO4 supporting electrolyte. The effect of process parameters such as resorcinol concentration (100-500 g/L), current density (2-10 mA/cm(2)), Na2SO4 concentration (0-20 g/L), and reaction temperature (25-45°C) was analyzed on electrochemical oxidation using response surface methodology (RSM). The optimum operating conditions were determined as 300 mg/L resorcinol concentration, 8 mA/cm(2) current density, 12 g/L Na2SO4 concentration, and 34°C reaction temperature...
2017: Frontiers in Chemistry
https://www.readbyqxmd.com/read/29075626/impact-of-metal-and-metal-oxide-nanoparticles-on-plant-a-critical-review
#6
REVIEW
Anshu Rastogi, Marek Zivcak, Oksana Sytar, Hazem M Kalaji, Xiaolan He, Sonia Mbarki, Marian Brestic
An increasing need of nanotechnology in various industries may cause a huge environment dispersion of nanoparticles in coming years. A concern about nanoparticles interaction with flora and fauna is raised due to a growing load of it in the environment. In recent years, several investigators have shown impact of nanoparticles on plant growth and their accumulation in food source. This review examines the research performed in the last decade to show how metal and metal oxide nanoparticles are influencing the plant metabolism...
2017: Frontiers in Chemistry
https://www.readbyqxmd.com/read/29075625/chemical-proteomics-for-target-discovery-of-head-to-tail-cyclized-mini-proteins
#7
Roland Hellinger, Kathrin Thell, Mina Vasileva, Taj Muhammad, Sunithi Gunasekera, Daniel Kümmel, Ulf Göransson, Christian W Becker, Christian W Gruber
Target deconvolution is one of the most challenging tasks in drug discovery, but a key step in drug development. In contrast to small molecules, there is a lack of validated and robust methodologies for target elucidation of peptides. In particular, it is difficult to apply these methods to cyclic and cysteine-stabilized peptides since they exhibit reduced amenability to chemical modification and affinity capture; however, such ribosomally synthesized and post-translationally modified peptide natural products are rich sources of promising drug candidates...
2017: Frontiers in Chemistry
https://www.readbyqxmd.com/read/29075624/synergistic-effects-of-heavy-metals-and-pesticides-in-living-systems
#8
REVIEW
Nitika Singh, Vivek Kumar Gupta, Abhishek Kumar, Bechan Sharma
There is a widespread repeated exposure of the population to the pesticides and heavy metals of occupational and environmental origin. Such population is forced to undergo continuous stress imposed by combined exposure of the heavy metals and different classes of the pesticides used in agricultural as well as health practices. The existing reports from several workers have indicated that heavy metals and pesticides in combination may lead more severe impact on the human health when compared to their individual effects...
2017: Frontiers in Chemistry
https://www.readbyqxmd.com/read/29062834/micropropagation-and-subsequent-enrichment-of-carotenoids-fatty-acids-and-tocopherol-contents-in-sedum-dasyphyllum-l
#9
Han Yong Park, Ramesh Kumar Saini, Judy Gopal, Young-Soo Keum, Doo Hwan Kim, Onew Lee, Iyyakkannu Sivanesan
A promising micropropagation protocol has been systematically established and demonstrated for the enhanced production of carotenoids, tocopherol and fatty acids in shoot tissues of Sedum dasyphyllum. Shoot tip explants were grown on Murashige and Skoog (MS) medium. Different concentrations of N(6)-benzyladenine (BA) or thidiazuron (TDZ) alone or in combination with α-naphthaleneacetic acid (NAA) were tested in order to stimulate multiple shoot production. Ideal shoot induction (100%) and maximized shoot numbers (36...
2017: Frontiers in Chemistry
https://www.readbyqxmd.com/read/29057222/identification-of-trombospondin-1-as-a-novel-amelogenin-interactor-by-functional-proteomics
#10
Angela Capolupo, Chiara Cassiano, Agostino Casapullo, Giuseppina Andreotti, Maria V Cubellis, Andrea Riccio, Raffaele Riccio, Maria C Monti
Amelogenins are a set of low molecular-weight enamel proteins belonging to a group of extracellular matrix (ECM) proteins with a key role in tooth enamel development and in other regeneration processes, such as wound healing and angiogenesis. Since only few data are actually available to unravel amelogenin mechanism of action in chronic skin healing restoration, we moved to the full characterization of the human amelogenin isoform 2 interactome in the secretome and lysate of Human Umbilical Vein Endothelial cells (HUVEC), using a functional proteomic approach...
2017: Frontiers in Chemistry
https://www.readbyqxmd.com/read/29021980/hydrogen-sulfide-a-worthwhile-tool-in-the-design-of-new-multitarget-drugs
#11
Simona Sestito, Giulia Nesi, Rongbiao Pi, Marco Macchia, Simona Rapposelli
H2S is a gaseous molecule able to trigger a plethora of central physiological and pharmacological effects as antioxidant, pro- and anti-inflammatory, pro- and anti-nociceptive, neuromodulator, and cytoprotective. The polypharmacology of H2S depends on the wide variety of targets implicated, but, despite the efforts, the mechanisms of action that should clarify its activity are still not completely unrevealed. Nevertheless, many attempts to exploit the multifaceted profile of this molecule have already been accomplished and many chemical entities containing an H2S-releasing pharmacophore have been synthetized...
2017: Frontiers in Chemistry
https://www.readbyqxmd.com/read/29018796/novel-carbonyl-analogs-of-tamoxifen-design-synthesis-and-biological-evaluation
#12
Konstantinos M Kasiotis, George Lambrinidis, Nikolas Fokialakis, Evangelia N Tzanetou, Emmanuel Mikros, Serkos A Haroutounian
Aim of this work was to provide tamoxifen analogs with enhanced estrogen receptor (ER) binding affinity. Hence, several derivatives were prepared using an efficient triarylethylenes synthetic protocol. The novel compounds bioactivity was evaluated through the determination of their receptor binding affinity and their agonist/antagonist activity against breast cancer tissue using a MCF-7 cell-based assay. Phenyl esters 6a,b and 8a,b exhibited binding affinity to both ERα and ERβ higher than 4-hydroxytamoxifen while compounds 13 and 14 have shown cellular antiestrogenic activity similar to 4-hydroxytamoxifen and the known ER inhibitor ICI182,780...
2017: Frontiers in Chemistry
https://www.readbyqxmd.com/read/29018795/poly-ionic-liquid-based-chemosensors-for-detection-of-basic-amino-acids-in-aqueous-medium
#13
Xinjuan Li, Kai Wang, Nana Ma, Xianbin Jia
Naked-eye detection of amino acids (AA) in water is of great significance in the field of bioanalytical applications. Herein, polymerized ionic liquids (PILs) with controlled chain length structures were synthesized via reversible addition-fragmentation chain-transfer (RAFT) polymerization and post-quaternization approach. The AA recognition performance of PILs with different alkyl chain lengths and molecular weights was evaluated by naked-eye color change and ultraviolet-visible (UV-vis) spectral studies. These PILs were successfully used for highly sensitive and selective detection of Arg, Lys, and His in water...
2017: Frontiers in Chemistry
https://www.readbyqxmd.com/read/29018794/synergistic-catalysis-by-polymeric-microzymes-and-inorganic-nanozymes-the-1-1-2-effect-for-intramolecular-cyclization-of-peptides
#14
Zhiliang Chen, Börje Sellergren, Xiantao Shen
In this work, we developed an efficient "molecularly imprinted polymer microzymes and inorganic magnetic nanozymes" synergistic catalysis strategy for the formation of disulfide bonds in peptides. The polymeric microzymes showed excellent selectivity toward the template peptide as well as the main reactant (linear peptide), and the Fe3O4 magnetic nanoparticle (MNP) nanozymes inhibited the intermolecular reaction during the formation of disulfide bonds in peptides. As a result, the integration of the two different artificial enzymes in one process facilitates the intramolecular cyclization in high product yields (59...
2017: Frontiers in Chemistry
https://www.readbyqxmd.com/read/28983480/cfd-simulations-of-an-air-water-bubble-column-effect-of-luo-coalescence-parameter-and-breakup-kernels
#15
Alizeb Hussain Syed, Micael Boulet, Tommaso Melchiori, Jean-Michel Lavoie
In this work, CFD simulations of an air-water bubbling column were performed and validated with experimental data. The superficial gas velocities used for the experiments were 0.019 and 0.038 m/s and were considered as an homogeneous regime. The former involves simpler physics when compared to a heterogeneous regime where the superficial velocities are higher. In order to simulate the system, a population balance model (PBM) was solved numerically using a discrete method and a closure kernels involving the Luo coalescence model as well as two different breakup models: Luo's and Lehr's...
2017: Frontiers in Chemistry
https://www.readbyqxmd.com/read/28971093/antimicrobial-peptides-in-biomedical-device-manufacturing
#16
REVIEW
Martijn Riool, Anna de Breij, Jan W Drijfhout, Peter H Nibbering, Sebastian A J Zaat
Over the past decades the use of medical devices, such as catheters, artificial heart valves, prosthetic joints, and other implants, has grown significantly. Despite continuous improvements in device design, surgical procedures, and wound care, biomaterial-associated infections (BAI) are still a major problem in modern medicine. Conventional antibiotic treatment often fails due to the low levels of antibiotic at the site of infection. The presence of biofilms on the biomaterial and/or the multidrug-resistant phenotype of the bacteria further impair the efficacy of antibiotic treatment...
2017: Frontiers in Chemistry
https://www.readbyqxmd.com/read/28971092/corrosion-study-of-mild-steel-in-aqueous-sulfuric-acid-solution-using-4-methyl-4h-1-2-4-triazole-3-thiol-and-2-mercaptonicotinic-acid-an-experimental-and-theoretical-study
#17
Valbonë V Mehmeti, Avni R Berisha
The corrosion behavior of mild steel in 0.1 M aqueous sulfuric acid medium has been studied using weight loss, potentiodynamic polarization measurements, quantum chemical calculations, and molecular dynamic simulations in the presence and absence of 4-methyl-4H-1,2,4-triazole-3-thiol and 2-mercaptonicotinic acid. Potentiodynamic measurements indicate that these compounds mostly act as mixed inhibitors due to their adsorption on the mild steel surface. The goal of the study was to use theoretical calculations to better understand the inhibition...
2017: Frontiers in Chemistry
https://www.readbyqxmd.com/read/28966923/knowledge-domain-and-emerging-trends-in-organic-photovoltaic-technology-a-scientometric-review-based-on-citespace-analysis
#18
Fengjun Xiao, Chengzhi Li, Jiangman Sun, Lianjie Zhang
To study the rapid growth of research on organic photovoltaic (OPV) technology, development trends in the relevant research are analyzed based on CiteSpace software of text mining and visualization in scientific literature. By this analytical method, the outputs and cooperation of authors, the hot research topics, the vital references and the development trend of OPV are identified and visualized. Different from the traditional review articles by the experts on OPV, this work provides a new method of visualizing information about the development of the OPV technology research over the past decade quantitatively...
2017: Frontiers in Chemistry
https://www.readbyqxmd.com/read/28966922/new-insights-about-antibiotic-production-by-pseudomonas-aeruginosa-a-gene-expression-analysis
#19
Bárbara Gionco, Eliandro R Tavares, Admilton G de Oliveira, Sueli F Yamada-Ogatta, Anderson O do Carmo, Ulisses de Pádua Pereira, Roberta T Chideroli, Ane S Simionato, Miguel O P Navarro, Andreas L Chryssafidis, Galdino Andrade
The bacterial resistance for antibiotics is one of the most important problems in public health and only a small number of new products are in development. Antagonistic microorganisms from soil are a promising source of new candidate molecules. Products of secondary metabolism confer adaptive advantages for their producer, in the competition for nutrients in the microbial community. The biosynthesis process of compounds with antibiotic activity is the key to optimize their production and the transcriptomic study of microorganisms is of great benefit for the discovery of these metabolic pathways...
2017: Frontiers in Chemistry
https://www.readbyqxmd.com/read/28955709/synthesis-molecular-properties-estimations-and-dual-dopamine-d2-and-d3-receptor-activities-of-benzothiazole-based-ligands
#20
Moritz Schübler, Bassem Sadek, Tim Kottke, Lilia Weizel, Holger Stark
Neurleptic drugs, e.g., aripiprazole, targeting the dopamine D2S and D3 receptors (D2SR and D3R) in the central nervous system are widely used in the treatment of several psychotic and neurodegenerative diseases. Therefore, a new series of benzothiazole-based ligands (3-20) was synthesized by applying the bioisosteric approach derived from the selective D3Rs ligand BP-897 (1) and its structurally related benz[d]imidazole derivative (2). Herein, introduction of the benzothiazole moiety was well tolerated by D2SR and D3R binding sites leading to antagonist affinities in the low nanomolar concentration range at both receptor subtypes...
2017: Frontiers in Chemistry
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