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https://www.readbyqxmd.com/read/28742349/exploring-the-sponge-consortium-plakortis-symbiotica-xestospongia-deweerdtae-as-a-potential-source-of-antimicrobial-compounds-and-probing-the-pharmacophore-for-antituberculosis-activity-of-smenothiazole-a-by-diverted-total-synthesis
#1
Carlos Jiménez-Romero, Joanna E Rode, Yeiry M Pérez, Scott G Franzblau, Abimael D Rodríguez
Fractionation of the bioactive CHCl3-MeOH (1:1) extracts obtained from two collections of the sponge consortium Plakortis symbiotica-Xestospongia deweerdtae from Puerto Rico provided two new plakinidone analogues, designated as plakinidone B (2) and plakinidone C (3), as well as the known plakinidone (1), plakortolide F (4), and smenothiazole A (5). The structures of 1-5 were characterized on the basis of 1D and 2D NMR spectroscopic, IR, UV, and HRMS analysis. The absolute configurations of plakinidones 2 and 3 were established through chemical correlation methods, VCD/ECD experiments, and spectroscopic data comparisons...
July 25, 2017: Journal of Natural Products
https://www.readbyqxmd.com/read/28742347/cationic-and-anionic-impact-on-the-electronic-structure-of-liquid-water
#2
Zhong Yin, Ludger Inhester, Sreevidya Thekku Veedu, Wilson Quevedo, Annette Pietzsch, Philippe Wernet, Gerrit Groenhof, Alexander Foehlisch, Helmut Grubmüller, Simone Agnes Techert
Hydration shells around ions are crucial for many fundamental biological and chemical processes. Their local physico-chemical properties are quite different from bulk water, and hard to probe experimentally. We address this problem by combining soft X-ray spectroscopy using a liquid jet and molecular dynamics (MD) simulations together with ab initio electronic structure calculations to elucidate the water-ion interaction in an MgCl2 solution at the molecular level. Our results reveal that salt ions mainly affect the electronic properties of water molecules in close vicinity and that the oxygen K-edge X-ray emission spectrum of water molecules in the first solvation shell differs significantly from bulk water...
July 25, 2017: Journal of Physical Chemistry Letters
https://www.readbyqxmd.com/read/28742329/selecting-dna-encoded-chemical-library-against-non-immobilized-proteins-using-a-ligate-crosslink-purify-strategy
#3
Bingbing Shi, Yuqing Deng, Peng Zhao, Xiaoyu Li
DNA-encoded chemical library (DEL) has recently emerged and become an important technology platform in biomedical research and drug discovery. DELs containing large numbers of compounds can be prepared and selected against biological targets to discover novel ligands and inhibitors. In practice, DELs are usually selected against purified and immobilized proteins using the typical "bind-wash-elute" protocol; however, selection methods compatible with non-immobilized proteins would be able to greatly expand the target scope of DELs beyond purified proteins to more complex and biologically relevant targets...
July 25, 2017: Bioconjugate Chemistry
https://www.readbyqxmd.com/read/28742140/short-16-mer-locked-nucleic-acid-splice-switching-oligonucleotides-restore-dystrophin-production-in-duchenne-muscular-dystrophy-myotubes
#4
Vanessa Borges Pires, Ricardo Simões, Kamel Mamchaoui, Célia Carvalho, Maria Carmo-Fonseca
Splice-switching antisense oligonucleotides (SSOs) offer great potential for RNA-targeting therapies, and two SSO drugs have been recently approved for treating Duchenne Muscular Dystrophy (DMD) and Spinal Muscular Atrophy (SMA). Despite promising results, new developments are still needed for more efficient chemistries and delivery systems. Locked nucleic acid (LNA) is a chemically modified nucleic acid that presents several attractive properties, such as high melting temperature when bound to RNA, potent biological activity, high stability and low toxicity in vivo...
2017: PloS One
https://www.readbyqxmd.com/read/28741949/ph-dependence-of-%C3%AE-aminobutyric-acid-iontronic-transport
#5
Maria Seitanidou, Juan Felipe Franco-Gonzalez, Theresia Arbring Sjöström, Igor Zozoulenko, Magnus Berggren, Daniel T Simon
The organic electronic ion pump (OEIP) has been developed as an "iontronic" tool for delivery of biological signaling compounds. OEIPs rely on electrophoretically "pumping" charged compounds, either at neutral or shifted pH, through an ion-selective channel. Significant shifts in pH lead to an abundance of H(+) or OH(-), which are delivered along with the intended substance. While this method has been used to transport various neurotransmitters, the role of pH has not been explored. Here we present an investigation of the role of pH on OEIP transport efficiency using the neurotransmitter γ-aminobutyric acid (GABA) as the model cationic delivery substance...
July 25, 2017: Journal of Physical Chemistry. B
https://www.readbyqxmd.com/read/28741853/application-of-nir-spectroscopy-coupled-with-pls-regression-for-quantification-of-total-polyphenol-contents-from-the-fruit-and-aerial-parts-of-citrullus-colocynthis
#6
Tania S Rizvi, Fazal Mabood, Liaqat Ali, Mohammed Al-Broumi, Hamida K M Al Rabani, Javid Hussain, Farah Jabeen, Suryyia Manzoor, Ahmed Al-Harrasi
INTRODUCTION: Citrullus colocynthis (L.) Schrad is extensively used to treat diabetes, obesity, fever, cancer, amenorrhea, jaundice, leukemia, rheumatism, and respiratory diseases. Chemical studies have indicated the presence of several cucurbitacins, flavones, and other polyphenols in this plant. These phytochemical constituents are responsible for the interesting antioxidant and other biological activities of C. colocynthis. OBJECTIVE: In the present study, for the first time, near infrared (NIR) spectroscopy coupled with partial least square (PLS) regression analysis was used to quantify the polyphenolic phytochemicals of C...
July 25, 2017: Phytochemical Analysis: PCA
https://www.readbyqxmd.com/read/28741223/citrulline-metabolism-in-plants
#7
REVIEW
Vijay Joshi, Alisdair R Fernie
Citrulline was chemically isolated more than 100 years ago and is ubiquitous in animals, plants, bacteria, and fungi. Most of the research on plant citrulline metabolism and transport has been carried out in Arabidopsis thaliana and the Cucurbitaceae family, particularly in watermelon which accumulates this non-proteinogenic amino acid to very high levels. Industrially, citrulline is produced via specially optimized microbial strains; however, the amounts present in watermelon render it an economically viable source providing that other high-value compounds can be co-extracted...
July 25, 2017: Amino Acids
https://www.readbyqxmd.com/read/28741213/geochemical-fractionation-and-pollution-assessment-of-zn-cu-and-fe-in-surface-sediments-from-shadegan-wildlife-refuge-southwest-of-iran
#8
Behnam Heidari Chaharlang, Alireza Riyahi Bakhtiari, Jahangard Mohammadi, Parvin Farshchi
This research focuses on the fractionation and distribution patterns of heavy metals (Zn, Cu, and Fe) in surficial sediments collected from Shadegan Wildlife Refuge, the biggest wetland in southern part of Iran, to provide an overall classification for the sources of metals in the study area using a sequential extraction method. For this purpose, a four-step sequential extraction technique was applied to define the partitioning of the metals into different geochemical phases of the sediment. The results illustrated that the average total level of Zn, Cu, and Fe in surface sediments were 55...
July 25, 2017: Environmental Science and Pollution Research International
https://www.readbyqxmd.com/read/28740975/tyrosol-and-its-metabolites-as-antioxidative-and-anti-inflammatory-molecules-in-human-endothelial-cells
#9
Francisco J G Muriana, Sergio Montserrat-de la Paz, Ricardo Lucas, Beatriz Bermudez, Sara Jaramillo, Juan C Morales, Rocio Abia, Sergio Lopez
Tyrosol (Tyr) is a phenolic compound found in virgin olive oil. After ingestion, Tyr undergoes extensive first pass intestinal/hepatic metabolism. However, knowledge about the biological effects of Tyr metabolites is scarce. We chemically synthesized Tyr glucuronate (Tyr-GLU) and sulphate (Tyr-SUL) metabolites and explored their properties against oxidative stress and inflammation in TNF-α-treated human umbilical vein endothelial cells (hECs). Tyr and Tyr-SUL prevented the rise of reactive oxygen species, the depletion of glutathione, and the down-regulation of glutathione peroxidase 1, glutamate-cysteine ligase catalytic subunit, and heme oxygenase-1 genes...
July 25, 2017: Food & Function
https://www.readbyqxmd.com/read/28740608/gne-886-a-potent-and-selective-inhibitor-of-the-cat-eye-syndrome-chromosome-region-candidate-2-bromodomain-cecr2
#10
Terry D Crawford, James E Audia, Steve Bellon, Daniel J Burdick, Archana Bommi-Reddy, Alexandre Côté, Richard T Cummings, Martin Duplessis, E Megan Flynn, Michael Hewitt, Hon-Ren Huang, Hariharan Jayaram, Ying Jiang, Shivangi Joshi, James R Kiefer, Jeremy Murray, Christopher G Nasveschuk, Arianne Neiss, Eneida Pardo, F Anthony Romero, Peter Sandy, Robert J Sims, Yong Tang, Alexander M Taylor, Vickie Tsui, Jian Wang, Shumei Wang, Yongyun Wang, Zhaowu Xu, Laura Zawadzke, Xiaoqin Zhu, Brian K Albrecht, Steven R Magnuson, Andrea G Cochran
The biological function of bromodomains, epigenetic readers of acetylated lysine residues, remains largely unknown. Herein we report our efforts to discover a potent and selective inhibitor of the bromodomain of cat eye syndrome chromosome region candidate 2 (CECR2). Screening of our internal medicinal chemistry collection led to the identification of a pyrrolopyridone chemical lead, and subsequent structure-based drug design led to a potent and selective CECR2 bromodomain inhibitor (GNE-886) suitable for use as an in vitro tool compound...
July 13, 2017: ACS Medicinal Chemistry Letters
https://www.readbyqxmd.com/read/28740497/the-role-of-multiscale-protein-dynamics-in-antigen-presentation-and-t-lymphocyte-recognition
#11
R Charlotte Eccleston, Shunzhou Wan, Neil Dalchau, Peter V Coveney
T lymphocytes are stimulated when they recognize short peptides bound to class I proteins of the major histocompatibility complex (MHC) protein, as peptide-MHC complexes. Due to the diversity in T-cell receptor (TCR) molecules together with both the peptides and MHC proteins they bind to, it has been difficult to design vaccines and treatments based on these interactions. Machine learning has made some progress in trying to predict the immunogenicity of peptide sequences in the context of specific MHC class I alleles but, as such approaches cannot integrate temporal information and lack explanatory power, their scope will always be limited...
2017: Frontiers in Immunology
https://www.readbyqxmd.com/read/28740469/neuroligins-nlg2-and-nlg4-affect-social-behavior-in-drosophila-melanogaster
#12
Kristina Corthals, Alina Sophia Heukamp, Robert Kossen, Isabel Großhennig, Nina Hahn, Heribert Gras, Martin C Göpfert, Ralf Heinrich, Bart R H Geurten
The genome of Drosophila melanogaster includes homologs to approximately one-third of the currently known human disease genes. Flies and humans share many biological processes, including the principles of information processing by excitable neurons, synaptic transmission, and the chemical signals involved in intercellular communication. Studies on the molecular and behavioral impact of genetic risk factors of human neuro-developmental disorders [autism spectrum disorders (ASDs), schizophrenia, attention deficit hyperactivity disorders, and Tourette syndrome] increasingly use the well-studied social behavior of D...
2017: Frontiers in Psychiatry
https://www.readbyqxmd.com/read/28739544/in-vitro-degradation-of-calcium-phosphates-effect-of-multiscale-porosity-textural-properties-and-composition
#13
A Díez-Escudero, M Espanol, S Beats, M P Ginebra
The capacity of calcium phosphates to be replaced by bone is tightly linked to their resorbability. However, the relative importance of some textural parameters on their degradation behaviour is still unclear. The present study aims to quantify the effect of composition, specific surface area (SSA), and porosity at various length scales (nano-, micro- and macroporosity) on the in vitro degradation of different calcium phosphates. Degradation studies were performed in an acidic medium to mimic the osteoclastic environment...
July 21, 2017: Acta Biomaterialia
https://www.readbyqxmd.com/read/28738755/qsar-dft-and-molecular-modeling-studies-of-peptides-from-hiv-1-to-describe-their-recognition-properties-by-mhc-i
#14
S Andrade-Ochoa, J García-Machorro, Martiniano Bello, L M Rodríguez-Valdez, C A Flores-Sandoval, J Correa-Basurto
Human immunodeficiency virus type-1 (HIV-1) has infected more than 40 million people around the world. HIV-1 treatment still has several side effects, and the development of a vaccine, which is another potential option for decreasing human infections, has faced challenges. This work presents a computational study that includes a quantitative structure activity relationship (QSAR) using density functional theory for reported peptides to identify the principal quantum mechanics descriptors related to peptide activity...
July 25, 2017: Journal of Biomolecular Structure & Dynamics
https://www.readbyqxmd.com/read/28738633/application-of-raman-spectroscopy-for-direct-analysis-of-carlina-acanthifolia-subsp-utzka-root-essential-oil
#15
Maciej Strzemski, Magdalena Wójciak-Kosior, Ireneusz Sowa, Monika Agacka-Mołdoch, Piotr Drączkowski, Dariusz Matosiuk, Łukasz Kurach, Ryszard Kocjan, Sławomir Dresler
Carlina genus plants e.g. Carlina acanthifolia subsp. utzka have been still used in folk medicine of many European countries and its biological activity is mostly associated with root essential oils. In the present paper, Raman spectroscopy (RS) was applied for the first time for evaluation of essential oil distribution in root of C. acnthifolia subsp. utzka and identification of root structures containing the essential oil. Furthermore, RS technique was applied to assess chemical stability of oil during drying of plant material or distillation process...
November 1, 2017: Talanta
https://www.readbyqxmd.com/read/28738232/molecular-tools-and-emerging-strategies-for-deep-genetic-genomic-refactoring-of-pseudomonas
#16
REVIEW
Esteban Martínez-García, Víctor de Lorenzo
The interest of the genus Pseudomonas largely relies on the virulence of some of its species for plants and animals (including humans). Yet, pathogenic features of some isolates coexist with others often present in environmental variants that promote plant growth and degrade chemical pollutants. Many of these traits can be traced to the intrinsic properties of the genomic chassis of this genus along with distinct genetic parts and devices. With the tools of Synthetic Biology these can be enhanced and/or repurposed for the sake of biological control, environmental remediation and whole-cell biocatalysis...
July 21, 2017: Current Opinion in Biotechnology
https://www.readbyqxmd.com/read/28738197/tracking-changes-in-composition-and-amount-of-dissolved-organic-matter-throughout-drinking-water-treatment-plants-by-comprehensive-two-dimensional-gas-chromatography-quadrupole-mass-spectrometry
#17
Chunmei Li, Donghong Wang, Xiong Xu, Meijia Xu, Zijian Wang, Ruiyang Xiao
Dissolved organic matter (DOM) can affect the performance of water treatment processes and produce undesirable disinfection by-products during disinfection. Several studies have been undertaken on the structural characterization of DOM, but its fate during drinking water treatment processes is still not fully understood. In this work, the nontargeted screening method of comprehensive two-dimensional gas chromatography-quadrupole mass spectrometry (GC×GC-qMS) was used to reveal the detailed changes of different chemical classes of compounds in DOM during conventional and advanced drinking water treatment processes at three drinking water treatment plants in China...
July 21, 2017: Science of the Total Environment
https://www.readbyqxmd.com/read/28738141/quantification-of-chemical-and-mechanical-effects-on-the-formation-of-g-quadruplex-and-i-motif-in-duplex-dna
#18
Sangeetha Selvam, Shankar Mandal, Hanbin Mao
Formation of biologically significant tetraplex DNA species, such as G-quadruplexes and i-motifs, is affected by chemical (ions and pH) and mechanical (superhelicity [σ] and molecular crowding) factors. Due to the extremely challenging experimental conditions, relative im-portance of these factors on tetraplex folding is unknown. In this work, we quantitatively evalu-ated the chemical and mechanical effects on the population dynamics of DNA tetraplexes in In-sulin Linked Polymorphic Region using magneto-optical tweezers...
July 24, 2017: Biochemistry
https://www.readbyqxmd.com/read/28737897/biogenic-hydroxyapatite-a-new-material-for-the-preservation-and-restoration-of-the-built-environment
#19
Ronald Joseph Turner, Joanna C Renshaw, Andrea Hamilton
Ordinary Portland Cement (OPC) is by weight the world's most produced man-made material, and consequently is used in a variety of applications in environments ranging from buildings, to nuclear wasteforms, and within the human body. In this paper, we present for the first time the direct deposition of biogenic hydroxyapatite onto the surface of OPC, in a synergistic process which relies upon the unique properties of the cement substrate. The synthesised hydroxyapatite is very similar to that found in nature; having a crystallite size, iron and carbonate substitution, and a semi-crystalline structure which identify that this biogenic hydroxyapatite is akin to that found in natural bone and tooth enamel...
July 24, 2017: ACS Applied Materials & Interfaces
https://www.readbyqxmd.com/read/28737831/royal-jelly-lipophilic-fraction-induces-antiproliferative-effects-on-sh-sy5y-human-neuroblastoma-cells
#20
Angelo Gismondi, Eleonora Trionfera, Lorena Canuti, Gabriele Di Marco, Antonella Canini
Royal jelly (RJ) is one the most important bee product because it strongly influences the larval development in the hive, including the queen bee. In literature, RJ is known for its antioxidant, immunoregulatory, antifungal, antibiotical, erythropoietic, hypoglycemic, anticholesteremic, antithyroidic, anti-osteoporotic and estrogenic properties. However, it is surprising how rare the scientific evidence about RJ antineoplastic capacity are. That being said, we investigated, for the first time, the in vitro bioactivity of six different RJs on the growth of three different mammalian cell lines: immortalized murine myoblasts (C2C12), human prostate cancer (PC3) and human neuroblastoma (SH-SY5Y)...
July 24, 2017: Oncology Reports
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