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https://www.readbyqxmd.com/read/28534839/exploring-the-pivotal-role-of-the-ck2-hinge-region-sub-pocket-in-binding-with-tricyclic-quinolone-analogues-by-computational-analysis
#1
Yue Zhou, Na Zhang, Shan Tang, Xiaoqian Qi, Lijiao Zhao, Rugang Zhong, Yongzhen Peng
Protein kinase CK2 has been considered as an attractive therapeutic target of cancer therapy. The tricyclic quinoline compound CX-4945 is the first representative of CK2 inhibitors used in human clinical trials. The binding of non-2,6-naphtyridine substituted compounds 27e (IC50 > 500 nM) and 27h (IC50 > 1000 nM) to CK2 is abolished. However, the unbinding mechanisms due to the key pharmacophore group replacement of compounds 27e and 27h are unveiled. In the present work, combined computational analysis was performed to investigate the underlying structural basis of the low-affinity of two systems...
May 19, 2017: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
https://www.readbyqxmd.com/read/28534826/atp-driven-contraction-of-phage-t3-capsids-with-dna-incompletely-packaged-in-vivo
#2
Philip Serwer, Elena T Wright
Adenosine triphosphate (ATP) cleavage powers packaging of a double-stranded DNA (dsDNA) molecule in a pre-assembled capsid of phages that include T3. Several observations constitute a challenge to the conventional view that the shell of the capsid is energetically inert during packaging. Here, we test this challenge by analyzing the in vitro effects of ATP on the shells of capsids generated by DNA packaging in vivo. These capsids retain incompletely packaged DNA (ipDNA) and are called ipDNA-capsids; the ipDNA-capsids are assumed to be products of premature genome maturation-cleavage...
May 19, 2017: Viruses
https://www.readbyqxmd.com/read/28534587/light-induced-relaxation-dynamics-of-the-ferricyanide-ion-revisited-by-ultrafast-xuv-photoelectron-spectroscopy
#3
Nicholas Engel, Sergey I Bokarev, Alexandre Moguilevski, Azhr A Raheem, Ruba Al-Obaidi, Tobias Möhle, Gilbert Grell, Katrin R Siefermann, Bernd Abel, Saadullah G Aziz, Oliver Kühn, Mario Borgwardt, Igor Yu Kiyan, Emad F Aziz
Photoinduced charge transfer in transition-metal coordination complexes plays a prominent role in photosynthesis and is fundamental for light-harvesting processes in catalytic materials. However, revealing the relaxation pathways of charge separation remains a very challenging task because of the complexity of relaxation channels and ultrashort time scales. Here, we employ ultrafast XUV photoemission spectroscopy to monitor fine mechanistic details of the electron dynamics following optical ligand-to-metal charge-transfer excitation of ferricyanide in aqueous solution...
May 23, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28534408/modulation-of-the-conformational-dynamics-of-apo-adenylate-kinase-through-a-%C3%AF-cation-interaction
#4
Ritaban Halder, Rabindra Nath Manna, Sandipan Chakraborty, Biman Jana
Large scale conformational transition from open to closed state of adenylate kinase (ADK) is essential for its catalytic cycle. Apo-ADK undergoes conformational transition in such a way that closely resembles open to closed conformational transition. Here, equilibrium simulations, free energy simulations, QM/MM calculations in combination with several bioinformatics approaches have been used to explore the molecular origin of this conformational transition in apo-ADK. Apart from its conventional open state, E...
May 23, 2017: Journal of Physical Chemistry. B
https://www.readbyqxmd.com/read/28534095/qspr-modeling-of-detonation-parameters-and-sensitivity-of-some-energetic-materials-dft-vs-pm3-calculations
#5
Jianying Zhang, Gangling Chen, Xuedong Gong
The quantitative structure-property relationship (QSPR) methodology was applied to describe and seek the relationship between the structures and energetic properties (and sensitivity) for some common energy compounds. An extended series of structural and energetic descriptors was obtained with density functional theory (DFT) B3LYP and semi-empirical PM3 approaches. Results indicate that QSPR model constructed using quantum descriptors can be applied to verify the confidence of calculation results compared with experimental data...
June 2017: Journal of Molecular Modeling
https://www.readbyqxmd.com/read/28533987/exoskeleton-may-influence-the-internal-body-temperatures-of-neotropical-dung-beetles-col-scarabaeinae
#6
Valentina Amore, Malva I M Hernández, Luis M Carrascal, Jorge M Lobo
The insect exoskeleton is a multifunctional coat with a continuum of mechanical and structural properties constituting the barrier between electromagnetic waves and the internal body parts. This paper examines the ability of beetle exoskeleton to regulate internal body temperature considering its thermal permeability or isolation to simulated solar irradiance and infrared radiation. Seven Neotropical species of dung beetles (Coleoptera, Scarabaeinae) differing in colour, surface sculptures, size, sexual dimorphism, period of activity, guild category and altitudinal distribution were studied...
2017: PeerJ
https://www.readbyqxmd.com/read/28533386/metabolic-basis-to-sherpa-altitude-adaptation
#7
James A Horscroft, Aleksandra O Kotwica, Verena Laner, James A West, Philip J Hennis, Denny Z H Levett, David J Howard, Bernadette O Fernandez, Sarah L Burgess, Zsuzsanna Ament, Edward T Gilbert-Kawai, André Vercueil, Blaine D Landis, Kay Mitchell, Monty G Mythen, Cristina Branco, Randall S Johnson, Martin Feelisch, Hugh E Montgomery, Julian L Griffin, Michael P W Grocott, Erich Gnaiger, Daniel S Martin, Andrew J Murray
The Himalayan Sherpas, a human population of Tibetan descent, are highly adapted to life in the hypobaric hypoxia of high altitude. Mechanisms involving enhanced tissue oxygen delivery in comparison to Lowlander populations have been postulated to play a role in such adaptation. Whether differences in tissue oxygen utilization (i.e., metabolic adaptation) underpin this adaptation is not known, however. We sought to address this issue, applying parallel molecular, biochemical, physiological, and genetic approaches to the study of Sherpas and native Lowlanders, studied before and during exposure to hypobaric hypoxia on a gradual ascent to Mount Everest Base Camp (5,300 m)...
May 22, 2017: Proceedings of the National Academy of Sciences of the United States of America
https://www.readbyqxmd.com/read/28533339/structure-based-prediction-of-wnt-binding-affinities-for-frizzled-type-cysteine-rich-domain
#8
Mark Agostino, Sebastian Öther-Gee Pohl, Arunasalam Dharmarajan
Wnt signaling pathways are of significant interest in development and oncogenesis. The first step in these pathways typically involves the binding of a Wnt protein to the cysteine-rich domain (CRD) of a Frizzled receptor; Wnt-Frizzled interactions can be antagonized by secreted Frizzled-related proteins (sFRPs), which also contain a Frizzled-like CRD. The large number of Wnts, Frizzleds and sFRPs, as well as the hydrophobic nature of Wnt, pose challenges to laboratory-based investigations of interactions involving Wnt...
May 22, 2017: Journal of Biological Chemistry
https://www.readbyqxmd.com/read/28533217/transcriptional-control-of-the-lateral-flagellar-genes-of-bradyrhizobium-diazoefficiens
#9
Elías J Mongiardini, J Ignacio Quelas, Carolina Dardis, M Julia Althabegoiti, Aníbal R Lodeiro
Bradyrhizobium diazoefficiens, the soybean N2-fixing symbiont, possesses a dual flagellar system comprising a constitutive subpolar flagellum and inducible lateral flagella. Here, we analyzed the genomic organization and biosynthetic regulation of the lateral-flagellar genes. We found that those genes are located in a single genomic cluster, organized in two monocistronic transcriptional units and three operons, one possibly containing an internal transcription start site. Among the monocistronic units is blr6846, homologous to the Class-IB master regulators of flagella synthesis in Brucella melitensis and Ensifer meliloti, and required for the expression of all the lateral-flagellar genes except lafA2, which locus encodes a single lateral flagellin...
May 22, 2017: Journal of Bacteriology
https://www.readbyqxmd.com/read/28532898/toughening-of-fibrous-scaffolds-by-mobile-mineral-deposits
#10
Justin Lipner, John J Boyle, Younan Xia, Victor Birman, Guy M Genin, Stavros Thomopoulos
Partially mineralized fibrous tissue situated between tendon and bone is believed to be tougher than either tendon or bone, possibly serving as a compliant, energy absorptive, protective barrier between the two. This tissue does not reform following surgical repair (e.g., rotator cuff tendon-to-bone re-attachment) and might be a factor in the poor outcomes following such surgeries. Towards our long-term goal of tissue engineered solutions to functional tendon-to-bone re-attachment, we tested the hypotheses that partially mineralized fibrous matrices can derive toughness from mobility of mineral along their fibers, and that in such cases toughness is maximized at levels of mineralization sufficiently low to allow substantial mobility...
May 19, 2017: Acta Biomaterialia
https://www.readbyqxmd.com/read/28532466/baseline-and-stress-induced-levels-of-corticosterone-in-male-and-female-afrotropical-and-european-temperate-stonechats-during-breeding
#11
Beate Apfelbeck, Barbara Helm, Juan Carlos Illera, Kim G Mortega, Patrick Smiddy, Neil P Evans
BACKGROUND: Latitudinal variation in avian life histories falls along a slow-fast pace of life continuum: tropical species produce small clutches, but have a high survival probability, while in temperate species the opposite pattern is found. This study investigated whether differential investment into reproduction and survival of tropical and temperate species is paralleled by differences in the secretion of the vertebrate hormone corticosterone (CORT). Depending on circulating concentrations, CORT can both act as a metabolic (low to medium levels) and a stress hormone (high levels) and, thereby, influence reproductive decisions...
May 22, 2017: BMC Evolutionary Biology
https://www.readbyqxmd.com/read/28531815/chicken-interleukin-1%C3%AE-mutants-are-effective-single-dose-vaccine-adjuvants-that-enhance-mucosal-immune-response
#12
Wen-Ting Chen, Hao-Kai Chang, Cheng-Chung Lin, Shan-Min Yang, Hsien-Sheng Yin
The use of cytokines as adjuvants in poultry is promising because they may enhance immune responses to antigens. In this study, we created two mutants, chicken interleukin-1 beta (ChIL-1β) Q19A and R140A, which exhibited significantly increased in vivo biological activity compared with wild-type ChIL-1β. The potential mucosal adjuvant activity of the mutants Q19A and R140A was evaluated in chickens through the intranasal coadministration of a single dose of the Newcastle disease virus (NDV) vaccine with Q19A or R140A...
May 19, 2017: Molecular Immunology
https://www.readbyqxmd.com/read/28531353/comprehensive-thermodynamic-profiling-for-the-binding-of-a-g-quadruplex-selective-indoloquinoline
#13
Andrea Funke, Klaus Weisz
Binding of a positively charged indoloquinoline derivative to a G-quadruplex formed by the G-rich promoter element of the c-MYC oncogene was subjected to a rigorous isothermal calorimetric analysis. Binding of the indoloquinoline is primarily enthalpy-driven but is also promoted by a favorable entropy term. Both binding enthalpy ΔH° and binding entropy ΔS° exhibit a noticeable temperature dependence with almost complete enthalpy-entropy compensation as a result of a negative change in heat capacity ΔCp°...
May 22, 2017: Journal of Physical Chemistry. B
https://www.readbyqxmd.com/read/28531299/pain-energy-model-of-mobility-limitation-in-the-older-adult
#14
Peter C Coyle, Jennifer A Schrack, Gregory E Hicks
Background. : Chronic pain is prevalent, costly, and disabling among older adults. Although mobility decline is inevitable with aging, it is clear, from current evidence, that older adults with chronic pain experience a greater rate of functional mobility decline than their pain-free peers. Past studies suggest that pain expedites the age-related decline in functional mobility; however, the pathways through which pain affects mobility remain unclear. Gerontological experts hypothesize that the age-related decline in mobility may be driven by alterations in energy expenditure; these concepts are outlined in a model known as the Energetic Pathway of Mobility Loss...
May 22, 2017: Pain Medicine: the Official Journal of the American Academy of Pain Medicine
https://www.readbyqxmd.com/read/28530461/increase-in-leg-stiffness-reduces-joint-work-during-backpack-carriage-running-at-slow-velocities
#15
Bernard Liew, Kevin Netto, Susan Morris
Optimal tuning of leg stiffness has been associated with better running economy. Running with load is energetically expensive, which could have a significant impact on athletic performance where backpack carriage is involved. The purpose of this study was to investigate the impact of load magnitude and velocity on leg stiffness. We also explored the relationship between leg stiffness and running joint work. Thirty-one healthy participants ran overground at three velocities (3.0, 4.0, 5.0 m.s(-1)), whilst carrying three load magnitude (0%, 10%, 20% weight)...
May 22, 2017: Journal of Applied Biomechanics
https://www.readbyqxmd.com/read/28530425/review-of-hermann-lotze-an-intellectual-biography
#16
Horst Gundlach
Reviews the book, Hermann Lotze: An Intellectual Biography by William R. Woodward (see record 2015-31971-000). Lotze (1817-1881), the once-renowned physician, philosopher, and psychologist, as well as professor in Leipzig, Göttingen, and Berlin, was one of the last philosophers who actually planned a system of philosophy. In this book, Woodward has presented the results of his decades-long engagement with Lotze and his personal, intellectual, and political environment. The reviewer believes that any problems with the book, small or not so small, should not divert the attention from the merits Woodward has earned with this energetically researched, insightful work that deserves its place as an excellent stepping stone for reconsidering Lotze's place in the historiography of philosophy and psychology of the 19th century...
May 2017: History of Psychology
https://www.readbyqxmd.com/read/28529177/senecio-brasiliensis-impairs-eclosion-rate-and-induces-apoptotic-cell-death-in-larvae-of-drosophila-melanogaster
#17
Giulianna Echeverria Macedo, Karen Kich Gomes, Nathane Rosa Rodrigues, Illana Kemmerich Martins, Gabriel da Luz Wallau, Nélson Rodrigues de Carvalho, Litiele Cezar da Cruz, Dennis Guilherme da Costa Silva, Aline Augusti Boligon, Jeferson Luis Franco, Thaís Posser
Senecio brasilienis (Spreng) Less., is a species native from Brazil, popularly known as "maria mole", and known to induce hepatotoxicity due to its high content of Pyrrolizidine alkaloids. Despite its toxicity, this plant is widely used in Brazilian folk medicine. Considering the antagonizing effects described for S. brasiliensis, we describe here molecular markers involved in the toxicity of hydroalcoholic extract from leaves of S. brasiliensis (HESB) in Drosophila melanogaster. Phytochemical analysis of HESB revealed the presence of phenolic acids and flavonoids...
May 18, 2017: Comparative Biochemistry and Physiology. Toxicology & Pharmacology: CBP
https://www.readbyqxmd.com/read/28527441/an-assessment-of-low-lying-excitation-energies-and-triplet-instabilities-of-organic-molecules-with-an-ab-initio-bethe-salpeter-equation-approach-and-the-tamm-dancoff-approximation
#18
Tonatiuh Rangel, Samia M Hamed, Fabien Bruneval, Jeffrey B Neaton
The accurate prediction of singlet and triplet excitation energies is an area of intense research of significant fundamental interest and critical for many applications. Most calculations of singlet and triplet energies use time-dependent density functional theory (TDDFT) in conjunction with an approximate exchange-correlation functional. In this work, we examine and critically assess an alternative method for predicting low-lying neutral excitations with similar computational cost, the ab initio Bethe-Salpeter equation (BSE) approach, and compare results against high-accuracy wavefunction-based methods...
May 21, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/28527438/the-fate-of-the-tert-butyl-radical-in-low-temperature-autoignition-reactions
#19
Kevin B Moore, Justin M Turney, Henry F Schaefer
Alkyl combustion models depend on kinetic parameters derived from reliable experimental or theoretical energetics that are often unavailable for larger species. To this end, we have performed a comprehensive investigation of the tert-butyl radical (R(•) in this paper) autoignition pathways. CCSD(T)/ANO0 geometries and harmonic vibrational frequencies were obtained for key stationary points for the R(•) + O2 and QOOH + O2 mechanisms. Relative energies were computed to chemical accuracy (±1 kcal mol(-1)) via extrapolation of RCCSD(T) energies to the complete basis-set limit, or usage of RCCSD(T)-F12 methods...
May 21, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/28527437/ab-initio-study-of-the-neutral-and-anionic-alkali-and-alkaline-earth-hydroxides-electronic-structure-and-prospects-for-sympathetic-cooling-of-oh
#20
Milaim Kas, Jérôme Loreau, Jacques Liévin, Nathalie Vaeck
We have performed a systematic ab initio study on alkali and alkaline earth hydroxide neutral (MOH) and anionic (MOH(-)) species where M = Li, Na, K, Rb, Cs or Be, Mg, Ca, Sr, Ba. The CCSD(T) method with extended basis sets and Dirac-Fock relativistic effective core potentials for the heavier atoms has been used to study their equilibrium geometries, interaction energies, electron affinities, electric dipole moment, and potential energy surfaces. All neutral and anionic species exhibit a linear shape with the exception of BeOH, BeOH(-), and MgOH(-), for which the equilibrium structure is found to be bent...
May 21, 2017: Journal of Chemical Physics
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