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https://www.readbyqxmd.com/read/28437629/design-and-development-of-benzoxazole-derivatives-with-toll-like-receptor-9-antagonism
#1
Swarnali Roy, Ayan Mukherjee, Barnali Paul, Oindrila Rahaman, Shounak Roy, Gundaram Maithri, Bandaru Ramya, Sourav Pal, Dipyaman Ganguly, Arindam Talukdar
Toll-like receptor 9 (TLR9) is a major therapeutic target for numerous inflammatory disorders. Development of small molecule inhibitors for TLR9 remains largely empirical due to lack of structural understanding of potential TLR9 antagonism by small molecules and due to the unusual topology of the ligand binding surface of the receptor. To develop a structural model for rational design of small molecule TLR9 antagonists, an enhanced homology model of human TLR9 (hTLR9) was constructed. Binding mode analysis of a series of molecules having characteristic molecular geometry, flexibility and basicity was conducted based on crystal structure of the inhibitory DNA (iDNA) bound to horse and bovine TLR9...
April 5, 2017: European Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/28437613/evaluating-the-role-of-multidrug-resistance-protein-3-mdr3-inhibition-in-predicting-drug-induced-liver-injury-using-125-pharmaceuticals
#2
Michael D Aleo, Falgun Shah, Kan He, Paul D Bonin, A David Rodrigues
The role of bile salt export protein (BSEP) inhibition in drug-induced liver injury (DILI) has been investigated widely, while inhibition of the canalicular multidrug resistant protein 3 (MDR3) has received less attention. This transporter plays a pivotal role in secretion of phospholipids into bile and functions coordinately with BSEP to mediate the formation of bile acid-containing biliary micelles. Therefore, inhibition of MDR3 in human hepatocytes was examined across 125 drugs (70 of Most- and 55 of No-DILI-concern)...
April 24, 2017: Chemical Research in Toxicology
https://www.readbyqxmd.com/read/28437432/genome-wide-identification-and-expression-analysis-of-calcium%C3%A2-dependent-protein-kinase-and-its-related-kinase-gene-families-in-melon-cucumis-melo-l
#3
Haifei Zhang, Chunhua Wei, Xiaozhen Yang, Hejie Chen, Yongchao Yang, Yanling Mo, Hao Li, Yong Zhang, Jianxiang Ma, Jianqiang Yang, Xian Zhang
The calcium-dependent protein kinase (CDPK) is a ser/thr protein kinase that plays vital roles in plant growth, development, and responses to multiple stresses. Despite an important member of the stress responsive gene family, little is known about the evolutionary history and expression patterns of CDPK genes in melon. Herein, a total of 18 CDPK genes and 7 CDPK-related protein kinases (CRK) genes were identified in the melon genome via bioinformatic analysis, which were unevenly distributed across eleven chromosomes with an apparent exception for chromosome 3...
2017: PloS One
https://www.readbyqxmd.com/read/28436118/enantioselective-potential-of-polysaccharide-based-chiral-stationary-phases-in-supercritical-fluid-chromatography
#4
Gabriela Kucerova, Kveta Kalikova, Eva Tesarova
The enantioselective potential of two polysaccharide-based chiral stationary phases for analysis of chiral structurally diverse biologically active compounds was evaluated in supercritical fluid chromatography using a set of 52 analytes. The chiral selectors immobilized on 2.5 μm silica particles were tris-(3,5-dimethylphenylcarmabate) derivatives of cellulose or amylose. The influence of the polysaccharide backbone, different organic modifiers, and different mobile phase additives on retention and enantioseparation was monitored...
April 24, 2017: Chirality
https://www.readbyqxmd.com/read/28435968/unexpected-proton-mobility-in-the-bulk-phase-of-cholinium-based-ionic-liquids-new-insights-from-theoretical-calculations
#5
Marco Campetella, Maria Montagna, Lorenzo Gontrani, Eleonora Scarpellini, Enrico Bodo
We have explored by means of ab initio molecular dynamics two ionic liquids based on the combination of a choline cation with deprotonated cysteine and aspartic acid anions. While the combination of the strong base choline with various other amino-acids leads to the formation of a highly ionized medium where proton transfer is negligible, the presence of additional protic functions on the SH and COOH groups leads to an unexpected and interesting behavior and to a sizable migration of their acidic protons onto the NH2 basic terminals...
April 24, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28435524/pyrano-2-3-4-cd-indole-as-a-scaffold-for-selective-nonbasic-5-ht6r-ligands
#6
Jakub Staroń, Stefan Mordalski, Dawid Warszycki, Grzegorz Satała, Adam Hogendorf, Andrzej J Bojarski
In this letter, we report the synthesis of a pyrano[2,3,4-cd]indole chemical scaffold designed through a tandem bioisostere generation/virtual screening protocol in search of 5-HT6R ligands. The discovered chemical scaffold resulted in the design of highly active basic and nonbasic 5-HT6R ligands (5-HT6R Ki = 1 nM for basic compound 6b and 5-HT6R Ki = 4 nM for its neutral analog 7b). Additionally, molecular modeling suggested that the hydroxyl group of nonbasic ligands 7a-7d forms hydrogen bonds with aspartic acid D(3×32) or D(7...
April 13, 2017: ACS Medicinal Chemistry Letters
https://www.readbyqxmd.com/read/28435032/clinical-efficacy-of-1-year-intensive-systematic-dietary-manipulation-as-complementary-and-alternative-medicine-therapies-on-female-interstitial-cystitis-bladder-pain-syndrome-patients
#7
Hitoshi Oh-Oka
OBJECTIVE: To evaluate the clinical efficacy of intensive systematic dietary manipulation (ISDM) for female patients with interstitial cystitis (IC)/bladder pain syndrome (BPS) in stable condition who were followed in our hospital. MATERIALS AND METHODS: In cooperation with the nutrition control team, we created a basic IC/BPS diet menu for 1 month. Data regarding daily food intake and food-related symptoms were collected by detailed interview of each patient, we set meal menu to control IC/BPS symptoms and advised the patients to reduce the intake of specific food items to the maximum possible extent...
April 20, 2017: Urology
https://www.readbyqxmd.com/read/28434974/proteomic-approach-to-detect-changes-in-hippocampal-protein-levels-in-an-animal-model-of-type-2-diabetes
#8
Sung Min Nam, Dae Young Yoo, Hyun Jung Kwon, Jong Whi Kim, Hyo Young Jung, Dae Won Kim, Ho Jae Han, Moo-Ho Won, Je Kyung Seong, In Koo Hwang, Yeo Sung Yoon
In our previous study, we demonstrated that type 2 diabetes affects blood-brain barrier integrity and ultrastructural morphology in Zucker diabetic fatty (ZDF) rats at 40 weeks of age. In the present study, we investigated the possible candidates for diabetes-related proteins in the hippocampus of ZDF rats and their control littermates (Zucker lean control, ZLC), by using two-dimensional fluorescence difference gel electrophoresis (2D-DIGE) followed by matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI-TOF)...
April 20, 2017: Neurochemistry International
https://www.readbyqxmd.com/read/28433166/chitosan-graphene-oxide-films-and-co2-dried-porous-aerogel-microspheres-interfacial-interplay-and-stability
#9
Sana Frindy, Ana Primo, Hamid Ennajih, Abou El Kacem Qaiss, Rachid Bouhfid, Mohamed Lahcini, El Mokhtar Essassi, Hermenegildo Garcia, Abdelkrim El Kadib
The intimate interplay of chitosan (CS) and graphene oxide (GO) in aqueous acidic solution has been explored to design upon casting, nanostructured "brick-and-mortar" films (CS-GO-f) and by acidic-to-basic pH inversion, porous CO2-dried aerogel microspheres (CS-GO-m). Owing to the presence of oxygenated functional groups in GO, good-quality crack-free hybrid films were obtained. Mechanical properties were improved independently of the GO content and it was found that a 20wt% loading affords hybrid film characterized with a Young modulus three times superior to that reached with the same loading of layered clay...
July 1, 2017: Carbohydrate Polymers
https://www.readbyqxmd.com/read/28432661/lipid-biomarkers-for-risk-assessment-in-acute-coronary-syndromes
#10
REVIEW
Jeffrey W Meeusen, Leslie J Donato, Allan S Jaffe
PURPOSE OF REVIEW: The objective of this review was to summarize evidence gathered for the prognostic value of routine and novel blood lipids and lipoproteins measured in patients with acute coronary syndromes (ACS). RECENT FINDINGS: Data supports clear association with risk and actionable value for non-high-density lipoprotein (Non-HDL) cholesterol and plasma ceramides in a setting of ACS. The prognostic value and clinical actionability of apolipoprotein B (apoB) and lipoprotein(a) [Lp(a)] in ACS have not been thoroughly tested, while the data for omega-3 fatty acids and oxidized low-density lipoprotein (Ox-LDL) are either untested or more varied...
June 2017: Current Cardiology Reports
https://www.readbyqxmd.com/read/28429270/degradation-of-streptomycin-in-aquatic-environment-kinetics-pathway-and-antibacterial-activity-analysis
#11
Yanru Shen, Wenyan Zhao, Chunling Zhang, Yujie Shan, Junxian Shi
Streptomycin used in human and veterinary medicine is released into the environment mainly through excretions. As such, its elimination in water should be investigated to control pollution. In this study, the degradation of streptomycin in water was studied, and the influence of variables, including light exposure, solution pH, temperature, ionic strength, dissolved organic matter (DOM), and coexisting surfactants, on degradation was investigated. Streptomycin degradation was consistent with the first-order model in aquatic environments...
April 20, 2017: Environmental Science and Pollution Research International
https://www.readbyqxmd.com/read/28426718/effects-of-dietary-beef-pork-chicken-and-salmon-on-intestinal-carcinogenesis-in-a-j-min-mice
#12
Christina Steppeler, Marianne Sødring, Bjørg Egelandsdal, Bente Kirkhus, Marije Oostindjer, Ole Alvseike, Lars Erik Gangsei, Ellen-Margrethe Hovland, Fabrice Pierre, Jan Erik Paulsen
The International Agency for Research on Cancer has classified red meat as "probably carcinogenic to humans" (Group 2A). In mechanistic studies exploring the link between intake of red meat and CRC, heme iron, the pigment of red meat, is proposed to play a central role as a catalyzer of luminal lipid peroxidation and cytotoxicity. In the present work, the novel A/J Min/+ mouse was used to investigate the effects of dietary beef, pork, chicken, or salmon (40% muscle food (dry weight) and 60% powder diet) on Apc-driven intestinal carcinogenesis, from week 3-13 of age...
2017: PloS One
https://www.readbyqxmd.com/read/28426087/a-ph-controlled-recyclable-indolinooxazolidine-tagged-n-heterocyclic-carbene-ru-catalyst-for-olefin-metathesis
#13
Yulian Duan, Tao Wang, Qingxiao Xie, Xiaobo Yu, Weijie Guo, Shutao Wu, Danfeng Li, Jianhui Wang, Guiyan Liu
An indolinooxazolidine tagged N-heterocyclic carbene Ru olefin metathesis catalyst was synthesized and the molecular structure of this new Ru complex was determined by single crystal X-ray diffraction. This complex is a homogeneous catalyst and can be recovered by controlling the polarity of the indolinooxazolidine tag. Under acidic conditions the indolinooxazolidine tag exists as an open protonated form and under basic conditions the tag is in a closed form. The distribution of this catalyst in a two-phase system can be controlled by simply changing the pH, making the recovery of this catalyst easily obtainable...
April 20, 2017: Dalton Transactions: An International Journal of Inorganic Chemistry
https://www.readbyqxmd.com/read/28425719/adsorption-of-nitrate-and-bicarbonate-on-fe-hydr-oxide
#14
Nancy Y Acelas, Cacier Hadad, Albeiro Restrepo, César Ibarguen, Elizabeth Flórez
In this work, we used density functional theory calculations to study the resulting complexes of adsorption and of inner- and outer-sphere adsorption-like of bicarbonate and nitrate over Fe-(hydr)oxide surfaces using acidic, neutral, and basic simulated pH conditions. High-spin states that follow the 5N + 1 (N is the number of Fe atoms, each having five unpaired electrons) rule are preferred. Monodentate mononuclear (MM1) surface complexes are shown to lead to the most favorable thermodynamic adsorption for both bicarbonate and nitrate with -63...
April 20, 2017: Inorganic Chemistry
https://www.readbyqxmd.com/read/28424946/preparation-and-corrosion-resistance-of-magnesium-phytic-acid-hydroxyapatite-composite-coatings-on-biodegradable-az31-magnesium-alloy
#15
Min Zhang, Shu Cai, Feiyang Zhang, Guohua Xu, Fengwu Wang, Nian Yu, Xiaodong Wu
In this work, a magnesium phytic acid/hydroxyapatite composite coating was successfully prepared on AZ31 magnesium alloy substrate by chemical conversion deposition technology with the aim of improving its corrosion resistance and bioactivity. The influence of hydroxyapatite (HA) content on the microstructure and corrosion resistance of the coatings was investigated. The results showed that with the increase of HA content in phytic acid solution, the cracks on the surface of the coatings gradually reduced, which subsequently improved the corrosion resistance of these coated magnesium alloy...
June 2017: Journal of Materials Science. Materials in Medicine
https://www.readbyqxmd.com/read/28423967/identifying-selectively-important-amino-acid-positions-associated-with-alternative-habitat-environments-in-fish-mitochondrial-genomes
#16
Jun Hong Xia, Hong Lian Li, Yong Zhang, Zi Ning Meng, Hao Ran Lin
Fish species inhabitating seawater (SW) or freshwater (FW) habitats have to develop genetic adaptations to alternative environment factors, especially salinity. Functional consequences of the protein variations associated with habitat environments in fish mitochondrial genomes have not yet received much attention. We analyzed 829 complete fish mitochondrial genomes and compared the amino acid differences of 13 mitochondrial protein families between FW and SW fish groups. We identified 47 specificity determining sites (SDS) that associated with FW or SW environments from 12 mitochondrial protein families...
April 19, 2017: Mitochondrial DNA. Part A. DNA Mapping, Sequencing, and Analysis
https://www.readbyqxmd.com/read/28422478/reduction-of-ammineruthenium-iii-by-sulfide-enables-in-vivo-electrochemical-monitoring-of-free-endogenous-hydrogen-sulfide
#17
Shujun Wang, Xiaomeng Liu, Meining Zhang
The discovery of endogenous sulfide in mammalian brain opens up a door to understanding of the physiological function of hydrogen sulfide (H2S). The transformation of different forms of sulfide (i.e., S2-, HS-, H2S, bound sulfane sulfur, et al.) in various physiological conditions hurdles the direct detection of hydrogen sulfide in vivo. Here, we find that ammineruthenium (III) (Ru(NH3)63+) can catalyze the electrochemical oxidation of free sulfide including HS- and H2S in a neutral solution (pH 7.4). This property is used to constitute an electrochemical mechanism for selective detection of hydrogen sulfide...
April 19, 2017: Analytical Chemistry
https://www.readbyqxmd.com/read/28421757/a-bulky-disulfoxide-ligand-for-pd-catalyzed-oxidative-allylic-c-h-amination-with-2-2-2-trichloroethyl-tosyl-carbamate
#18
You-Gui Li, Li Li, Ming-Yue Yang, Gang He, Eric Assen B Kantchev
Challenging substrates and conditions in homogeneous catalysis pose stringent demands on the ligands used. A novel, bulky, 1-adamantyl-substituted disulfoxide ligand designed after a systematic evaluation of the electronic and steric properties of disulfoxide substituents permits the allylic oxidative C-N coupling reaction to proceed at lower catalyst loading while requiring smaller excess of reagents. Additionally, this ligand improves the yields when TsNHCOOCH2CCl3, a novel reagent that permits deprotection of the products under both acidic and basic conditions, is used...
April 19, 2017: Journal of Organic Chemistry
https://www.readbyqxmd.com/read/28421094/cucumber-csbpcs-regulate-the-expression-of-csabi3-during-seed-germination
#19
Ying Mu, Yumei Liu, Longqiang Bai, Shuzhen Li, Chaoxing He, Yan Yan, Xianchang Yu, Yansu Li
Cucumber seeds with shallow dormancy start to germinate in fruit that are harvested late. ABSCISIC ACID INSENSITIVE3 (ABI3), a transcription factor in the abscisic acid (ABA) signaling pathway, is one of the most important regulators in the transition from late embryogenesis to germination. Our analysis found a candidate cis-regulatory motif for cucumber BASIC PENTACYSTEINE (CsBPC) in the promoter of CsABI3. Yeast one-hybrid and chromatin immunoprecipitation (ChIP) assays showed that CsBPCs bound to the promoter of CsABI3...
2017: Frontiers in Plant Science
https://www.readbyqxmd.com/read/28421049/transcriptomic-and-metabolomics-profiling-of-phage-host-interactions-between-phage-pap1-and-pseudomonas-aeruginosa
#20
Xia Zhao, Mengyu Shen, Xingyu Jiang, Wei Shen, Qiu Zhong, Yuhui Yang, Yinling Tan, Melissa Agnello, Xuesong He, Fuquan Hu, Shuai Le
The basic biology of bacteriophage-host interactions has attracted increasing attention due to a renewed interest in the therapeutic potential of bacteriophages. In addition, knowledge of the host pathways inhibited by phage may provide clues to novel drug targets. However, the effect of phage on bacterial gene expression and metabolism is still poorly understood. In this study, we tracked phage-host interactions by combining transcriptomic and metabolomic analyses in Pseudomonas aeruginosa infected with a lytic bacteriophage, PaP1...
2017: Frontiers in Microbiology
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