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https://www.readbyqxmd.com/read/29793215/in-silico-insight-into-voltage-gated-sodium-channel-1-7-inhibition-for-anti-pain-drug-discovery
#1
Mingxing Wang, Wei Li, Ying Wang, Yongbo Song, Jian Wang, Maosheng Cheng
Studies on human genetics have implicated the voltage-gated sodium channel Nav1.7 as an appealing target for the treatment of pain. In this study, we put forward a ligand-based pharmacophore for the first time, which was generated by a set of multiple chemical scaffolds including sulfonamide and non-sulfonamide derivatives and consisted of four chemical features: an aromatic ring, a hydrophobic group and two hydrogen acceptors. The active cavity was divided into three regions according to the properties of the amino acids surrounded and was used for the docking of 16 known active inhibitors...
May 18, 2018: Journal of Molecular Graphics & Modelling
https://www.readbyqxmd.com/read/29793092/a-combined-ftir-and-dsc-study-on-the-bilayer-stabilising-effect-of-electrostatic-interactions-in-ion-paired-lipids
#2
Maximilian Schmid, Christian Wölk, Julia Giselbrecht, K L Andrew Chan, Richard D Harvey
Investigating lipid ion pair formation is important for understanding the mechanisms of lipid-mediated drug resistance in bacteria. In this study we have used the charged amphiphiles dipalmitoylphosphatidylglycerol (DPPG) and dihexadecyldimethylammonium bromide (DHDAB), as a model to evaluate the formation of ion pairs by a combined Fourier transform infrared spectroscopy (FTIR) and differential scanning calorimetry (DSC) analysis. FTIR was employed to study the environment of the DPPC headgroup phosphate and lipid/surfactant alkane chains, in vesicles formed by the two amphiphiles mixed in various molar ratios...
May 17, 2018: Colloids and Surfaces. B, Biointerfaces
https://www.readbyqxmd.com/read/29793051/promising-antileishmanial-activity-of-novel-imidazole-antifungal-drug-luliconazole-against-leishmania-major-in-vitro-and-in-silico-studies
#3
Azar Shokri, Mahdi Abastabar, Masoud Keighobadi, Saeed Emami, Mahdi Fakhar, Saeed Hosseini Teshnizi, Koichi Makimura, Ali Rezaei-Matehkolaei, Hassan Mirzaei
OBJECTIVES: Pentavalent antimonials have been used for the treatment of leishmaniasis for more than 70 years; however their toxicity limits their benefits. Unfortunately, the efficacy of the first line drugs has been decreased and resistance seems to be noticeable. Luliconazole is a new azole with unique effects on fungi which has not been tested on Leishmania parasites yet. METHODS: In the present study, we evaluated cytotoxicity and anti-leishmanial activities of Luliconazole on promastigotes and intracellular amastigotes of Leishmania major (L...
May 21, 2018: Journal of Global Antimicrobial Resistance
https://www.readbyqxmd.com/read/29793030/sorption-of-perfluoroalkyl-substances-pfass-to-an-organic-soil-horizon-effect-of-cation-composition-and-ph
#4
Hugo Campos Pereira, Malin Ullberg, Dan Berggren Kleja, Jon Petter Gustafsson, Lutz Ahrens
Accurate prediction of the sorption of perfluoroalkyl substances (PFASs) in soils is essential for environmental risk assessment. We investigated the effect of solution pH and calculated soil organic matter (SOM) net charge on the sorption of 14 PFASs onto an organic soil as a function of pH and added concentrations of Al3+ , Ca2+ and Na+ . Often, the organic C-normalized partitioning coefficients (KOC ) showed a negative relationship to both pH (Δlog KOC /ΔpH = -0.32 ± 0.11 log units) and the SOM bulk net negative charge (Δlog KOC  = -1...
May 4, 2018: Chemosphere
https://www.readbyqxmd.com/read/29793022/superhydrophobic-graphene-based-sponge-as-a-novel-sorbent-for-crude-oil-removal-under-various-environmental-conditions
#5
Ruei-Feng Shiu, Chon-Lin Lee, Ping-Yen Hsieh, Chi-Shuo Chen, Yun-Yi Kang, Wei-Chun Chin, Nyan-Hwa Tai
Mechanical recovery of oils using oil sorbents is one of the most important approaches to manage marine oil spills. However, the properties of the oils spilled into sea are influenced by external environmental conditions. In this study, we present a graphene-based (GB) sponge as a novel sorbent for crude oil removal and compare its performance with that of a commercial sorbent sheet under various environmental parameters. The GB sponge with excellent superhydrophobic and superoleophilic characteristics is demonstrated to be an efficient sorbent for crude oils, with high sorption capacity (up to 85-95 times its weight) and good reusability...
May 15, 2018: Chemosphere
https://www.readbyqxmd.com/read/29792674/partial-intrinsic-disorder-governs-the-dengue-capsid-protein-conformational-ensemble
#6
Priscilla L S Boon, Wuan Geok Saw, Xin Xiang Lim, Palur Venkata Raghuvamsi, Roland G Huber, Jan K Marzinek, Daniel A Holdbrook, Ganesh S Anand, Gerhard Grüber, Peter J Bond
The 11 kDa, positively charged dengue capsid protein (C protein) exists stably as a homodimer and co-localizes with the viral genome within mature viral particles. Its core is composed of four alpha helices encompassing a small hydrophobic patch that may interact with lipids, but approximately 20% of the protein at the N-terminus is intrinsically disordered, making it challenging to elucidate its conformational landscape. Here, we combine small-angle X-ray scattering (SAXS), amide hydrogen-deuterium exchange mass spectrometry (HDXMS), and atomic-resolution molecular dynamics (MD) simulations to probe the dynamics of dengue C proteins...
May 24, 2018: ACS Chemical Biology
https://www.readbyqxmd.com/read/29792416/phosphotriesterase-magnetic-nanoparticles-bioconjugates-with-improved-enzyme-activity-in-a-biocatalytic-membrane-reactor
#7
Abaynesh Yihdego Gebreyohannes, Rosalinda Mazzei, Mohamed Yahia Marei Abdelrahim, Giuseppe Vitola, Elena Porzio, Giuseppe Manco, Mihail Barboiu, Lidietta Giorno
The need to find alternative bioremediation solutions for organophosphate degradation pushed the research to develop technologies based on organophosphate degrading enzymes, such as phosphotriesterase. The use of free phosphotriesterase poses limits in terms of enzyme reuse, stability and process development. The heterogenization of enzyme on a support and their use in bioreactors implemented by membrane seems a suitable strategy, thanks to the ability of membranes to compartmentalize, to govern mass transfer and provide microenvironment with tuned physico-chemical and structural properties...
May 24, 2018: Bioconjugate Chemistry
https://www.readbyqxmd.com/read/29792413/conductive-metal-organic-frameworks-as-ion-to-electron-transducers-in-potentiometric-sensors
#8
Lukasz Mendecki, Katherine A Mirica
This paper describes an unexplored property of conductive metal-organic frameworks (MOFs) as ion-to-electron transducers in the context of potentiometric detection. Several conductive two-dimensional MOF analogues were drop-cast onto a glassy carbon electrode and then covered with an ion-selective membrane to form a potentiometric sensor. The resulting devices exhibited excellent sensing properties toward anions and cations, characterized by a near-Nernstian response and over 4 orders of magnitude linear range...
May 24, 2018: ACS Applied Materials & Interfaces
https://www.readbyqxmd.com/read/29792401/synthetic-single-domain-antibodies-for-the-conformational-trapping-of-membrane-proteins
#9
Iwan Zimmermann, Pascal Egloff, Cedric Aj Hutter, Fabian M Arnold, Peter Stohler, Nicolas Bocquet, Melanie N Hug, Sylwia Huber, Martin Siegrist, Lisa Hetemann, Jennifer Gera, Samira Gmür, Peter Spies, Daniel Gygax, Eric R Geertsma, Roger Jp Dawson, Markus A Seeger
Mechanistic and structural studies of membrane proteins require their stabilization in specific conformations. Single domain antibodies are potent reagents for this purpose, but their generation relies on immunizations, which impedes selections in the presence of ligands typically needed to populate defined conformational states. To overcome this key limitation, we developed an in vitro selection platform based on synthetic single domain antibodies named sybodies. To target the limited hydrophilic surfaces of membrane proteins, we designed three sybody libraries that exhibit different shapes and moderate hydrophobicity of the randomized surface...
May 24, 2018: ELife
https://www.readbyqxmd.com/read/29792328/transforming-nanofibers-to-woven-nanotextiles-for-vascular-application
#10
John Joseph, Aarya G Krishnan, Aleena M Cherian, Balasubramoniam K Rajagopalan, Rajesh Jose, Praveen Varma, Vijayakumar Maniyal, Sivanarayanan Balakrishnan, Shantikumar V Nair, Deepthy Menon
This study investigated the unique properties, fabrication technique and vascular applications of woven nanotextiles made from low strength nanoyarns, which are bundles of thousands of nanofibers. An innovative robotic system was developed to meticulously interweave nanoyarns in longitudinal and transverse directions, resulting in a flexible, but strong woven product. This is the only technique for producing seamless nanotextiles in tubular form from nanofibers. The porosity and mechanical properties of nanotextiles could be substantially tuned by altering the number of nanoyarns per unit area...
May 24, 2018: ACS Applied Materials & Interfaces
https://www.readbyqxmd.com/read/29792147/crystal-structure-of-mistletoe-lectin-i-ml-i-from-viscum-album-in-complex-with-4-n-furfurylcytosine-at-2-85-%C3%A3-resolution
#11
Malik Shoaib Ahmad, Saima Rasheed, Sven Falke, Binish Khaliq, Markus Perbandt, M Iqbal Choudhary, Wojciech T Markiewicz, Jan Barciszewski, Christian Betzel
BACKGROUND: Viscum album (the European mistletoe) is a semi-parasitic plant, which is of high medical interest. It is widely found in Europe, Asia and North America. It contains at least three distinct lectins (i.e. ML-I, II, and III), varying in molecular mass and specificity. Among them ML-I is in focus of medical research for various activities, including anti-cancer activities. To understand the molecular basis for such medical applications a few studies have already addressed the structural and functional analysis of ML-I in complex with ligands...
May 23, 2018: Medicinal Chemistry
https://www.readbyqxmd.com/read/29791766/protein-regulation-by-intrinsically-disordered-regions-a-role-for-subdomains-in-the-idr-of-the-hiv-1-rev-protein
#12
Ofrah Faust, Dana Grunhaus, Odelia Shimshon, Eylon Yavin, Assaf Friedler
Intrinsically disordered regions (IDRs) in proteins are highly abundant, but they are still commonly viewed as long stretches of polar, solvent accessible residues. Here we show that the disordered C-terminal domain of HIV-1 Rev has two sub-regions that carry out two distinct complementary roles of regulating oligomerization and contributing to stability. We propose this is carried out by a delicate balance between charged and hydrophobic residues within the IDR. We suggest that intrinsically disordered regions in proteins should be divided to sub domains similarly to structured regions, rather than being viewed as a long flexible stretches...
May 23, 2018: Chembiochem: a European Journal of Chemical Biology
https://www.readbyqxmd.com/read/29791150/elastin-like-polypeptide-elp-charge-influences-self-assembly-of-elp-mcherry-fusion-proteins
#13
Carolyn E Mills, Zachary Michaud, Bradley D Olsen
Self-assembly of protein-polymer bioconjugates presents an elegant strategy for controlling nanostructure and orientation of globular proteins in functional materials. Recent work has shown that genetic fusion of globular protein mCherry to an elastin-like polypeptide (ELP) yields similar self-assembly behavior to these protein-polymer bioconjugates. In the context of studying protein-polymer bioconjugate self-assembly, the mutability of the ELP sequence allows several different properties of the ELP block to be tuned orthogonally while maintaining consistent polypeptide backbone chemistry...
May 23, 2018: Biomacromolecules
https://www.readbyqxmd.com/read/29791134/identification-of-yth-domain-containing-proteins-as-the-readers-for-n1-methyladenosine-in-rna
#14
Xiaoxia Dai, Tianlu Wang, Gwendolyn Gonzalez, Yinsheng Wang
N1-methyladenosine (m1 A) is an important post-transcriptional modification in RNA; however, the exact biological role of m1 A remains to be determined. By employing a quantitative proteomics method, we identified multiple putative protein readers of m1 A in RNA, including several YTH domain family proteins. We showed that YTHDF1-3 and YTHDC1, but not YTHDC2, could bind directly to m1 A in RNA. We also found that Trp432 in YTHDF2, a conserved residue in the hydrophobic pocket of the YTH domain that is necessary for its binding to N6 -methyladenosine (m6 A), is required for its recognition of m1 A...
May 25, 2018: Analytical Chemistry
https://www.readbyqxmd.com/read/29790739/universal-coatings-based-on-zwitterionic-dopamine-copolymer-microgels
#15
Mohammad Vatankhah-Varnoosfaderani, Xiaobo Hu, Qiaoxi Li, Hossein Adelnia, Maria Ina, Sergei S Sheiko
Multifunctional coatings that adhere to chemically-distinct substrates are vital in many industries, including automotive, aerospace, shipbuilding, construction, petrochemical, biomedical and pharmaceutical. We design well-defined, nearly monodisperse microgels that integrate hydrophobic dopamine methacrylamide (Dopamine-MA) monomers and hydrophilic zwitterionic monomers. The dopamine functionalities operate as both intra-particle crosslinkers and interfacial binders, respectively providing mechanical strength of the coatings and their strong adhesion to different substrates...
May 23, 2018: ACS Applied Materials & Interfaces
https://www.readbyqxmd.com/read/29790733/mechanically-robust-gels-formed-from-hydrophobized-cellulose-nanocrystals
#16
Rinat Nigmatullin, Robert L Harniman, Valeria Gabrielli, Juan C Muñoz-Garcia, Yaroslav Z Khimyak, Jesús Angulo, Stephen J Eichhorn
Cellulose nanocrystals (CNCs) that bind to each other through associative hydrophobic interactions have been synthesized by modifying sulfated CNCs (sCNCs) with hydrophobic moieties. These octyl-CNCs form gels at significantly lower concentrations than parent sCNCs, producing extremely strong hydrogels. Unlike sCNCs, these octyl-CNCs do not form ordered liquid crystalline phases indicating a random association into a robust network driven by hydrophobic interactions. Furthermore, involvement of the octyl-CNCs into multicomponent supramolecular assembly was demonstrated in combination with starch...
May 23, 2018: ACS Applied Materials & Interfaces
https://www.readbyqxmd.com/read/29790554/construction-of-dual-functional-polymer-nanomaterials-with-near-infrared-fluorescence-imaging-and-polymer-prodrug-by-raft-mediated-aqueous-dispersion-polymerization
#17
Chun Tian, Jinyun Niu, Xuerui Wei, Yujie Xu, Lifen Zhang, Zhenping Cheng, Xiulin Zhu
The performance of functional polymer nanomaterials is a vigorously discussed topic in polymer science. We devoted ourselves to investigating polymer nanomaterials based on near-infrared (NIR) fluorescence imaging and polymer prodrug in this study. Aza-boron dipyrromethene (BODIPY) is an important organic dye, having characteristics such as environmental resistance, light resistance, high molar extinction coefficient, and fluorescence quantum yield. We incorporated it into our target monomer, which can be polymerized without changing its parent structure in a polar solvent and copolymerized with water-soluble monomer to improve the solubility of the dye in an aqueous solution...
May 23, 2018: Nanoscale
https://www.readbyqxmd.com/read/29790541/supramolecular-arrays-by-the-self-assembly-of-terpyridine-based-monomers-with-transition-metal-ions
#18
Ting-Zheng Xie, Yuchen Yao, Xinyu Sun, Kevin J Endres, Shiying Zhu, Xiaolei Wu, Hui Li, James M Ludlow Iii, Tianbo Liu, Min Gao, Charles N Moorefield, Mary Jane Saunders, Chrys Wesdemiotis, George R Newkome
Hierarchical construction of a highly ordered supramolecular array has been, in general, a challenge due to the complexation of building blocks and the hard-to-control weak interactions. Herein, we present a type of well-ordered nanoribbon, which was self-assembled via shape complimentary and hydrophobic effects from the bowl-shaped supramolecular components, which were synthesized by combining designer terpyridine-based monomers and two different metal ions (Ru2+, Zn2+). Interestingly, switching counter ions or changing monomer concentrations, a transformation between a uniform nanosphere and nanoribbon occurred...
May 23, 2018: Dalton Transactions: An International Journal of Inorganic Chemistry
https://www.readbyqxmd.com/read/29790525/dna-decorated-cu-9-s-5-nanoparticles-as-nir-light-responsive-drug-carriers-for-tumor-chemo-phototherapy
#19
Shuang Liang, Zhongxi Xie, Yi Wei, Ziyong Cheng, Yanqiu Han, Jun Lin
Recently, near-infrared (NIR) light responsive drug delivery systems have attracted much attention for tumor therapy. Herein, we have successfully constructed a smart nanocarrier system Cu9S5-PEI-DNA-DOX (labelled as CPD-DOX) based on the self-assembly of hydrophobic Cu9S5 nanoparticles (NPs), poly(ethylene imine) (PEI), double-stranded DNA (dsDNA) segments and the anti-cancer drug doxorubicin (DOX). Among them, Cu9S5 NPs can serve as a nano-transducer for absorbing and converting near-infrared light to heat...
May 23, 2018: Dalton Transactions: An International Journal of Inorganic Chemistry
https://www.readbyqxmd.com/read/29790482/a-study-of-enterocyte-membranes-during-activation-of-apoptotic-processes-in-chronic-carrageenan-induced-gastroenterocolitis
#20
Anton Tkachenko, Dmytro Marakushyn, Iuliia Kalashnyk, Yevgen Korniyenko, Anatolii Onishchenko, Tatyana Gorbach, Oksana Nakonechna, Yevgen Posokhov, Alexander Tsygankov
Aim To investigate the lipid membranes of rat enterocytes in chronic carrageenan-induced gastroenterocolitis accompanied by the activation of apoptotic processes. Methods Steady-state fluorescence spectroscopy: a study by fluorescent probes - by ortho-hydroxy derivatives of 2,5-diaryl-1,3- oxazole. Activity of apoptosis signal-regulating kinase 1 and poly (ADP-ribose) polymerase in small intestinal homogenates, blood serum levels of matrix metalloproteinase-2 and caspase-3 and the level of DNA fragmentation in small intestinal homogenates were determined...
August 1, 2018: Medicinski Glasnik
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