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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/29793208/enhanced-phosphate-removal-from-wastewater-by-using-in-situ-generated-fresh-trivalent-fe-composition-through-the-interaction-of-fe-ii-on-caco-3
#2
Yujie Li, Xiaoman He, Huimin Hu, Tingting Zhang, Jun Qu, Qiwu Zhang
Excessive existences of nutrients such as phosphate in the aqueous environment remain as a heavy concern although many researches have been reported for dealing with their removal. Based on the understanding toward the interactions of Fe compounds with phosphate and carbonate from many available researches, we designed a very simple and efficient approach for phosphate removal by using in situ generated fresh trivalent Fe composition through the interaction of Fe(II) as FeSO4 on CaCO3 . Addition and agitation of Fe(II) and CaCO3 simultaneously to phosphate solution allowed an amorphous Fe(III)-P or Ca-Fe(III)-P precipitation, with a phosphate removal rate close to 100%, to reduce the residual phosphorus concentration less than 0...
May 21, 2018: Journal of Environmental Management
https://www.readbyqxmd.com/read/29793200/influence-of-auxochrome-group-in-disperse-dyes-bearing-azo-groups-as-chromophore-center-in-the-biotransformation-and-molecular-docking-prediction-by-reductase-enzyme-implications-and-assessment-for-environmental-toxicity-of-xenobiotics
#3
Jefferson Honorio Franco, Bianca F da Silva, Elisangela Franciscon G Dias, Alexandre A de Castro, Teodorico C Ramalho, Maria Valnice Boldrin Zanoni
Synthetic azo dyes have increasingly become a matter of great concern as a result of the genotoxic and mutagenic potential of the products derived from azo dye biotransformation. This work evaluates the manner in which reducing enzymes produced by Escherichia coli (E. coli) act on three disperse dyes bearing azo groups, namely Disperse Red 73 (DR 73), Disperse Red 78 (DR 78), and Disperse Red 167 (DR 167). UV-Vis spectrophotometry, high-performance liquid chromatography with diode array detector (HPLC-DAD), and liquid chromatography mass spectrometry (LC-MS/MS) were applied towards the identification of the main products...
May 21, 2018: Ecotoxicology and Environmental Safety
https://www.readbyqxmd.com/read/29793174/effect-of-ca-2-ion-concentration-on-adsorption-of-poly-carboxylate-ether-based-pce-superplasticizer-on-mica
#4
Bo Wu, Byong-Wa Chun, Le Gu, Tonya L Kuhl
HYPOTHESIS: Poly(carboxylate ether)-based (PCE) superplasticizers consist of a carboxylic acid backbone and grafted poly(ethylene glycol) (PEG) side chains. Ca2+ ion bridging mechanism is commonly purported to control PCE's adsorption on negatively charged cement particle surfaces in cement suspension, thus PCE was expected to adsorb on negatively charged surfaces in synthetic pore solutions via Ca2+ /COO- interactions. EXPERIMENTS: Adsorption behaviors of a commercial PCE on negatively charged mica were studied in aqueous electrolyte solutions by a surface forces apparatus...
May 9, 2018: Journal of Colloid and Interface Science
https://www.readbyqxmd.com/read/29793164/childhood-socioeconomic-status-and-longitudinal-patterns-of-alcohol-problems-variation-across-etiological-pathways-in-genetic-risk
#5
Peter B Barr, Judy Silberg, Danielle M Dick, Hermine H Maes
Childhood socioeconomic status (SES) is an important aspect of early life environment associated with later life health/health behaviors, including alcohol misuse. However, alcohol misuse is modestly heritable and involves differing etiological pathways. Externalizing disorders show significant genetic overlap with substance use, suggesting an impulsivity pathway to alcohol misuse. Alcohol misuse also overlaps with internalizing disorders, suggesting alcohol is used to cope. These differing pathways could lead to different patterns over time and/or differential susceptibility to environmental conditions, such as childhood SES...
May 14, 2018: Social Science & Medicine
https://www.readbyqxmd.com/read/29793150/exploring-the-victimization%C3%A2-early-substance-misuse-relationship-in-search-of-moderating-and-mediating-effects
#6
Glenn D Walters, Dorothy L Espelage
This study was designed to address two research questions. The first research question asked whether physical abuse victimization at the hands of parents/guardians, bullying victimization at the hands of peers, and the abuse x bullying interaction encouraged early involvement in substance misuse. The second research question inquired as to whether the victimization‒substance misuse relationship was mediated by variables proposed by various theories and research studies-specifically, cognitive impulsivity, negative affect, and low self-esteem...
May 21, 2018: Child Abuse & Neglect
https://www.readbyqxmd.com/read/29793147/study-on-the-interactions-between-toxic-nitroanilines-and-lysozyme-by-spectroscopic-approaches-and-molecular-modeling
#7
Yunlan Gu, Yanqing Wang, Hongmei Zhang
Being exogenous environmental pollutants, nitroanilines (NAs) are highly toxic and have mutagenic and carcinogenic activity. Being lack of studies on interactions between NAs and lysozyme at molecular level, the binding interactions of lysozyme with o-nitroaniline (oNA), m-nitroaniline (mNA) and p-nitroaniline (pNA) were investigated by means of steady-state fluorescence, synchronous fluorescence, UV-vis absorption spectroscopy, as well as molecular modeling. The experimental results revealed that the fluorescence of lysozyme is quenched by oNA and mNA through a static quenching, while the fluorescence quenching triggered by pNA is a combined dynamic and static quenching...
May 5, 2018: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/29793145/mechanistic-approach-to-study-conjugation-of-nanoparticles-for-biomedical-applications
#8
Imran Uddin
Interaction of nanoparticles with biological systems turns out to be vibrant for their efficient application in biomedical field. Here, we have shown antibiotic amakicin loaded nanoparticles are responsible for the dual role as reducing and stabilizing the silver nanoparticles without the use of any undesired chemicals. Synthesized nanoparticles are well-dispersed having quasi spherical morphology with an average particle size around 10-11 nm. Crystallinity of nanoparticles was measured using selected area electron diffraction (SAED) and powder XRD analysis which show that particles are perfectly crystalline with cubic phase of geometry...
May 16, 2018: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/29793143/oxidation-at-c-16-enhances-butyrylcholinesterase-inhibition-in-lupane-triterpenoids
#9
María Julia Castro, Victoria Richmond, María Belén Faraoni, Ana Paula Murray
A set of triterpenoids with different grades of oxidation in the lupane skeleton were prepared and evaluated as cholinesterase inhibitors. Allylic oxidation with selenium oxide and Jones's oxidation were employed to obtain mono-, di- and tri-oxolupanes, starting from calenduladiol (1) and lupeol (3). All the derivatives showed a selective inhibition of butyrylcholinesterase over acetylcholinesterase (BChE vs. AChE). A kinetic study proved that compounds 2 and 9, the more potent inhibitors of the series, act as competitive inhibitors...
May 17, 2018: Bioorganic Chemistry
https://www.readbyqxmd.com/read/29793142/synthesis-of-aryl-pyrazole-via-suzuki-coupling-reaction-in-vitro-mushroom-tyrosinase-enzyme-inhibition-assay-and-in-silico-comparative-molecular-docking-analysis-with-kojic-acid
#10
Pervaiz Ali Channar, Aamer Saeed, Fayaz Ali Larik, Bakhtawar Batool, Saima Kalsoom, M M Hasan, Mauricio F Erben, Hesham R El-Seedi, Musrat Ali, Zaman Ashraf
Aryl pyrazoles are well recognized class of heterocyclic compounds found in several commercially available drugs. Owing to their significance in medicinal chemistry, in this current account we have synthesized a series of suitably substituted aryl pyrazole by employing Suzuki cross-coupling reaction. All compounds were evaluated for inhibition of mushroom tyrosinase enzyme both in vitro and in silico. Compound 3f (IC50  = 1.568 ± 0.01 µM) showed relatively better potential compared to reference kojic acid (IC50  = 16...
April 30, 2018: Bioorganic Chemistry
https://www.readbyqxmd.com/read/29793128/convolutional-neural-networks-for-seizure-prediction-using-intracranial-and-scalp-electroencephalogram
#11
Nhan Duy Truong, Anh Duy Nguyen, Levin Kuhlmann, Mohammad Reza Bonyadi, Jiawei Yang, Samuel Ippolito, Omid Kavehei
Seizure prediction has attracted growing attention as one of the most challenging predictive data analysis efforts to improve the life of patients with drug-resistant epilepsy and tonic seizures. Many outstanding studies have reported great results in providing sensible indirect (warning systems) or direct (interactive neural stimulation) control over refractory seizures, some of which achieved high performance. However, to achieve high sensitivity and a low false prediction rate, many of these studies relied on handcraft feature extraction and/or tailored feature extraction, which is performed for each patient independently...
May 7, 2018: Neural Networks: the Official Journal of the International Neural Network Society
https://www.readbyqxmd.com/read/29793093/graphene-oxide-assisted-au-nanoparticle-strip-biosensor-based-on-gr-5-dnazyme-for-rapid-lead-ion-detection
#12
Hai-Bo Wang, Li-Hong Ma, Bi-Yun Fang, Yuan-Di Zhao, Xue-Bin Hu
This study has reported that a GR-5 DNAzyme based lead ion strip biosensor could exhibit an enhanced specificity with the assistance of graphene oxide (GO). This enhancement results from the specific π-stacking interaction between the ribose rings of the nucleobases and the carbon hexagons in GO which can reduce the false positive interference by removing unhybridized ssDNA during the annealing of GR-5 DNAzyme. Meanwhile, conjugate pad was sprayed with two kinds of AuNP-DNA probes, and nitrocellulose membrane test zone and control zone were immobilized with two kinds of biotin-DNA probes, respectively...
May 21, 2018: Colloids and Surfaces. B, Biointerfaces
https://www.readbyqxmd.com/read/29793092/a-combined-ftir-and-dsc-study-on-the-bilayer-stabilising-effect-of-electrostatic-interactions-in-ion-paired-lipids
#13
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/29793089/gold-and-gold-silver-alloy-nanoparticles-enhance-the-myogenic-differentiation-of-myoblasts-through-p38-mapk-signaling-pathway-and-promote-in-vivo-skeletal-muscle-regeneration
#14
Juan Ge, Kai Liu, Wen Niu, Mi Chen, Min Wang, Yumeng Xue, Chuanbo Gao, Peter X Ma, Bo Lei
Under the severe trauma condition, the skeletal muscles regeneration process is inhibited by forming fibrous scar tissues. Understanding the interaction between bioactive nanomaterials and myoblasts perhaps has important effect on the enhanced skeletal muscle tissue regeneration. Herein, we investigate the effect of monodispersed gold and gold-silver nanoparticles (AuNPs and Au-AgNPs) on the proliferation, myogenic differentiation and associated molecular mechanism of myoblasts (C2C12), as well as the in vivo skeletal muscle tissue regeneration...
May 18, 2018: Biomaterials
https://www.readbyqxmd.com/read/29793083/optimization-adsorption-of-norfloxacin-onto-polydopamine-microspheres-from-aqueous-solution-kinetic-equilibrium-and-adsorption-mechanism-studies
#15
Yibei Wan, Xiao Liu, Penglei Liu, Lei Zhao, Weihua Zou
Polydopamine microspheres (PDMPs) synthesized by a facile solution oxidation method were adopted as a potential adsorbent for the removal of Norfloxacin (NOR) from aqueous solution. The morphologies and properties of PDMPs were characterized using TEM, SEM, FTIR and pHPZC . Parameters effects such as contact time, initial pH, initial concentration and ionic strength on the adsorption capacity of NOR onto PDMPs were studied. To maximize NOR removal from liquid phase, Box-Behnken experimental design (BBD) combined with response surface modeling (RSM) was employed based on the 17 preliminary experiments at 308 K...
May 21, 2018: Science of the Total Environment
https://www.readbyqxmd.com/read/29793076/porcine-circovirus-type-2-inhibits-inter-%C3%AE-expression-by-targeting-karyopherin-alpha-3-in-pk-15-cells
#16
Jiansheng Li, Mingqing Lu, Bei Huang, Yingjun Lv
Interferon (IFN)-mediated antiviral response is an important part of host defense. Previous studies reported that porcine circovirus type 2 (PCV2) inhibits interferon production, but the mechanism is still poorly understood. In this study, PCV2 suppresses IFN-β and IRF3 promoters and mRNA level of IFN-β induced by ISD or Poly(I:C), but has no effect on the activation of AP-1 and NF-κB. Furthermore, PCV2 decreases the mRNA level of IFN-β and IFN-β promoter activity driven by STING, TBK1, IRF3, and IRF3/5D, and causes a reduction in the protein level of nuclear p-IRF3...
May 21, 2018: Virology
https://www.readbyqxmd.com/read/29793052/title-lhp1-interacts-with-atrx-through-plant-specific-domains-at-specific-loci-targeted-by-prc2
#17
Haifeng Wang, Danhua Jiang, Elin Axelsson, Zdravko J Lorković, Sean Montgomery, Sarah Holec, Bas J G E Pieters, Abbas H K Al Temimi, Jasmin Mecinović, Frédéric Berger
Heterochromatin Protein 1 (HP1) is a major regulator of chromatin structure and function. In animals, the network of proteins interacting with HP1 is mainly associated with constitutive heterochromatin marked by H3K9me3. HP1 physically interacts with the putative orthologue of the SNF2 chromatin remodeler ATRX, which controls deposition of the histone variant H3.3 in mammals. In Arabidopsis thaliana, we show that the orthologue of ATRX participates in H3.3 deposition and characterize the function of conserved domains of plant ATRX...
May 21, 2018: Molecular Plant
https://www.readbyqxmd.com/read/29793051/promising-antileishmanial-activity-of-novel-imidazole-antifungal-drug-luliconazole-against-leishmania-major-in-vitro-and-in-silico-studies
#18
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/29793044/isolation-of-ferritin-and-its-interaction-with-bmnpv-in-the-silkworm-bombyx-mori
#19
Dong-Qiong Fei, Hai-Zhong Yu, Jia-Ping Xu, Shang-Zhi Zhang, Jie Wang, Bing Li, Li-Ang Yang, Pei Hu, Xin Xu, Kang Zhao, Toufeeq Shahzad
Ferritin is a ubiquitous iron storage protein that plays an important role in host defence against pathogen infections. In the present study, native ferritin was isolated from the hemolymph of Bombyx mori using native-polyacrylamide gel electrophoresis (native-PAGE) and sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE). The results revealed that ferritin consisted of two subunits, designated as BmFerHCH and BmFerLCH. Previously integrated previous transcriptome and iTRAQ data showed that the two subunits were down-regulated in resistant silkworm strain BC9 and there was no obvious change in the expression levels of the subunits in susceptible silkworm strain P50 after BmNPV infection...
May 9, 2018: Developmental and Comparative Immunology
https://www.readbyqxmd.com/read/29793032/phosphorylated-and-non-phosphorylated-hck-kinase-domains-produced-by-cell-free-protein-expression
#20
Kazushige Katsura, Yuri Tomabechi, Takayoshi Matsuda, Mayumi Yonemochi, Junko Mikuni, Noboru Ohsawa, Takaho Terada, Shigeyuki Yokoyama, Mutsuko Kukimoto-Niino, Chie Takemoto, Mikako Shirouzu
Since phosphorylation is involved in various physiological events, kinases and interacting factors can be potential targets for drug discovery. For the development and improvement of inhibitors from the point of view of mechanistic enzymology, a cell-free protein synthesis system would be advantageous, since it could prepare mutant proteins easily. However, especially in the case of protein kinase, product solubility remains one of the major challenges. To overcome this problem, we prepared a chaperone-supplemented extract from Escherichia coli BL21 cells harboring a plasmid encoding a set of chaperone genes, dnaK, dnaJ, and grpE...
May 21, 2018: Protein Expression and Purification
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