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https://www.readbyqxmd.com/read/28926784/synthesis-of-thiobarbituric-acid-derivatives-in-vitro-%C3%AE-glucosidase-inhibition-and-molecular-docking-studies
#1
Assem Barakat, M Ali, Abdullah Mohammed Al-Majid, Sammer Yousuf, M Iqbal Choudhary, Ruqaiya Khalil, Zaheer Ul-Haq
Synthesis, structure, and evaluation of in vitro α-glucosidase enzyme inhibition of a new class of diethylammonium salts of aryl substituted thiobarbituric acid is described. This protocol is straight, environmentally benign and efficient, involving Aldol-Michael addition reaction in one pot fashion. The 3D chemical structures of the synthesized compounds were assigned based on spectroscopic methods and X-ray single crystal diffraction analyses. All synthesized compounds 3a-3n were evaluated for their in vitro α-glucosidase enzyme inhibitory activity, whereas acarbose was used as the standard drug (IC50=840±1...
September 12, 2017: Bioorganic Chemistry
https://www.readbyqxmd.com/read/28926691/cobalt-porphyrin-thiazyl-radical-coordination-polymers-towards-metal-organic-electronics
#2
Delia A Haynes, Laura J van Laeren, Orde Q Munro
Herein we delineate an unusual one-dimensional coordination polymer (CP), 3, prepared from S = ½ Co(TPP), 1, (TPP = 5,10,15,20-tetraphenylporphyrin dianion) and S = ½ 4-(4'-pyridyl)-1,2,3,5-dithiadiazolyl (py-DTDA) radical, 2. The atypically long S-S distance for CP 3 (2.12 Å) reflects fractional electron transfer from the formally Co(II) ion into the antibonding π-SOMO of the metal-bound py-DTDA bridging ligand. The bonding in solid CP 3 involves non-integer redox states in a resonance hybrid repeat unit best formulated as [Co(TPP)](0...
September 19, 2017: Journal of the American Chemical Society
https://www.readbyqxmd.com/read/28926248/short-wave-near-infrared-linear-dichroism-of-two-dimensional-germanium-selenide
#3
Xiaoting Wang, Yongtao Li, Le Huang, Xiang-Wei Jiang, Lang Jiang, Huanli Dong, Zhongming Wei, Jingbo Li, Wenping Hu
Polarized detection has been brought into operation for optics applications in visible band. Although an advanced requirement in short-wave near-infrared (SW-NIR) (700-1100 nm) is proposed, the approaching of this target remains under way. Theoretically, IV-VI chalcogenides two-dimensional (2D) structures, e.g., 2D germanium selenide (GeSe), possess anisotropic layered orthorhombic structure, narrow 1.1-1.2eV bandgap and potentially meet the demand. Here we report the unusual angle dependences of Raman spectra on controllably synthesized high-quality 2D GeSe crystals...
September 19, 2017: Journal of the American Chemical Society
https://www.readbyqxmd.com/read/28926141/working-at-the-membrane-interface-ligand-induced-changes-in-dynamic-conformation-and-oligomeric-structure-in-human-aromatase
#4
Giovanna Di Nardo, Giuseppe Cimicata, Roberta Baravalle, Valentina Dell'Angelo, Alberto Ciaramella, Gianluca Catucci, Piero Ugliengo, Gianfranco Gilardi
Aromatase catalyses the biosynthesis of estrogens from androgens. Due to the physiological importance of this conversion of lipophilic substrates, the interaction with the lipid bilayer for this cytochrome P450 is crucial for its dynamics that must allow an easy access to substrates and inhibitors. Here, aromatase-anastrozole interaction is studied combining computational methods to identify possible access/egress routes with the protein inserted in the membrane and experimental tools aimed at the investigation of the effect of the inhibitor on the protein conformation...
September 19, 2017: Biotechnology and Applied Biochemistry
https://www.readbyqxmd.com/read/28926046/long-range-magnetic-ordering-in-a-metal-organic-framework-based-on-octanuclear-nickel-ii-clusters
#5
Jun-Li Wang, Yan Bai, Hui Pan, Guang-Shui Zheng, Dong-Bin Dang
A novel three-dimensional metal-organic framework [Ni3(BTC)2(bpp)2(H2O)]·3H2O (1) based on mixed ligands H3BTC (1,2,4-benzenetricarboxylic acid) and bpp (1,3-bis(4-pyridyl)propane) was obtained under hydrothermal conditions. Crystal structure analysis reveals that 1 is a framework based on cage-like Ni8(COO)12 units. Furthermore, long-range magnetic ordering is observed at low temperature.
September 19, 2017: Dalton Transactions: An International Journal of Inorganic Chemistry
https://www.readbyqxmd.com/read/28926045/fluorite-type-coordination-compound-as-iodide-ion-conductor-crystal-structure-and-ionic-conductivity
#6
Xin Chen, Chen Xue, Shao-Xian Liu, Jian-Lan Liu, Zhi-Yuan Yao, Xiao-Ming Ren
The solid state electrolytes show a wide range of practical applications in a variety of all-solid-state electrochemical devices, and it is highly in demand to explore new types of solid state electrolyte materials. In this study, we have designed and prepared a fluorite-type coordination compound, [Mn(en)3]I2, which has been characterized by microanalysis for C, H and N elements, infrared spectrum in the wavenumber range of 4000-400 cm(-1), thermogravimetric analysis and differential scanning calorimetry. The single crystal X-ray diffraction revealed that the bigger size [Mn(en)3](2+) cations build three-dimensional network in the crystal of [Mn(en)3]I2 and the smaller size iodide ions occupy the tetrahedral or octahedral cavities surrounded by the [Mn(en)3](2+) cations, featuring as the fluorite-type compound...
September 19, 2017: Dalton Transactions: An International Journal of Inorganic Chemistry
https://www.readbyqxmd.com/read/28926041/single-crystal-uv-vis-spectroscopic-examination-of-a-striking-odd-even-effect-on-structure-and-chromic-behaviour-of-salicylidene-alkylamines
#7
Hirohiko Houjou, Hana Ikedo, Isao Yoshikawa
We have found that a series of N-(5-bromosalicylidene) alkylamines exhibited distinct chromic behaviour depending on the parity of their alkyl chain length. A group with an even number of carbon atoms in the alkyl chain showed photochromism, while another group with odd number showed thermochromism.
September 19, 2017: Chemical Communications: Chem Comm
https://www.readbyqxmd.com/read/28926039/tuning-linkage-isomerism-and-magnetic-properties-of-bi-and-tri-metallic-cage-silsesquioxanes-by-cation-and-solvent-effects
#8
Alexey N Bilyachenko, Alexander A Korlyukov, Anna V Vologzhanina, Victor N Khrustalev, Alena N Kulakova, Jérôme Long, Joulia Larionova, Yannick Guari, Marina S Dronova, Ulyana S Tsareva, Pavel V Dorovatovskii, Elena S Shubina, Mikhail M Levitsky
Herein, the effect of replacement of the surrounding solvent and/or the partial substitution of sodium ions in the cage-like copper, sodium phenylsilsesquioxane [(PhSiO1.5)12(CuO)4(NaO0.5)4(n-BuOH)6] 1 with a globular structure was investigated; the synthesis of ten new derivatives of complex 1 was performed, and their crystal structures were determined. Solvate replacement of n-butanol in 1 with dimethyl sulfoxide, acetonitrile, 1,4-dioxane/EtOH, and 1,4-dioxane/PhCN afforded the complexes [(PhSiO1.5)12(CuO)4(NaO0...
September 19, 2017: Dalton Transactions: An International Journal of Inorganic Chemistry
https://www.readbyqxmd.com/read/28925919/computational-design-of-environmental-sensors-for-the-potent-opioid-fentanyl
#9
Matthew J Bick, Per J Greisen, Kevin J Morey, Mauricio S Antunes, David La, Banumathi Sankaran, Luc Reymond, Kai Johnsson, June I Medford, David Baker
We describe the computational design of proteins that bind the potent analgesic fentanyl. Our approach employs a fast docking algorithm to find shape complementary ligand placement in protein scaffolds, followed by design of the surrounding residues to optimize binding affinity. Co-crystal structures of the highest affinity binder reveal a highly preorganized binding site, and an overall architecture and ligand placement in close agreement with the design model. We use the designs to generate plant sensors for fentanyl by coupling ligand binding to design stability...
September 19, 2017: ELife
https://www.readbyqxmd.com/read/28925696/observation-of-intense-x-ray-scintillation-in-a-family-of-mixed-anion-silicates-cs3resi4o10f2-re-y-eu-lu-obtained-via-an-enhanced-flux-crystal-growth-technique
#10
Gregory Morrison, Allison M Latshaw, Nicholas R Spagnuolo, Hans-Conrad Zur Loye
A new family of mixed anion cesium rare earth silicates exhibiting intense scintillation in several ranges of the visible spectrum are reported. Cs3RESi4O10F2 (RE = Y, Eu-Lu) have been synthesized using an enhanced flux growth method for the targeted growth of mixed anion systems. This is the first example of this method being used for the growth of oxyhalides. The compounds crystallize in the triclinic space group P-1 with the lattice parameters a = 7.0832(2) Å, b = 7.1346(2) Å, c = 16.2121(5) Å, α = 95...
September 19, 2017: Journal of the American Chemical Society
https://www.readbyqxmd.com/read/28925144/-induction-and-analysis-for-nir-features-of-frequently-used-mineral-traditional-chinese-medicines
#11
Long Chen, Ming-Yang Yuan, Ke-Li Chen
In order to provide theoretical basis for the rapid identification of mineral traditional Chinese medicines(TCM) with near infrared (NIR)diffuse reflectance spectroscopy, Characteristic NIR spectra of 51 kinds of mineral TCMs were generalized and compared on the basis of the previous research, and the characteristic spectral bands were determined and analyzed by referring to mineralogical and geological literatures. It turned out that the NIR features of mineral TCMs were mainly at 8 000-4 000 cm ⁻¹ wavebands, which can be assigned as the absorption of water, -OH and[CO3 ²⁻] and so on...
October 2016: Zhongguo Zhong Yao za Zhi, Zhongguo Zhongyao Zazhi, China Journal of Chinese Materia Medica
https://www.readbyqxmd.com/read/28925075/understanding-the-catalytic-mechanism-and-the-nature-of-transition-state-of-an-attractive-drug-target-enzyme-shikimate-kinase-by-qm-mm-studies
#12
Jianzhuang Yao, Xia Wang, Haixia Luo, Pengfei Gu
Shikimate kinase (SK), is the fifth bacterial enzyme involved in the shikimate pathway for biosynthesis of life indispensable components, such as aromatic amino acids. Absence of shikimate pathway in human makes SK an attractive target for rational design of drug toward pathogenesis bacteria, such as Mycobacterium tuberculosis and Helicobacter pylori. However, effective inhibitor of SK (e.g., transition state analogue) is still not available in the market due to (at least partly) the lack of knowledge on the catalytic mechanism and the nature of the rate-limiting transition state...
September 18, 2017: Chemistry: a European Journal
https://www.readbyqxmd.com/read/28924503/biochemical-and-structural-characterization-of-a-novel-arginine-kinase-from-the-spider-polybetes-pythagoricus
#13
Aldana Laino, Alonso A Lopez-Zavala, Karina D Garcia-Orozco, Jesus S Carrasco-Miranda, Marianela Santana, Vivian Stojanoff, Rogerio R Sotelo-Mundo, Carlos Fernando Garcia
Energy buffering systems are key for homeostasis during variations in energy supply. Spiders are the most important predators for insects and therefore key in terrestrial ecosystems. From biomedical interest, spiders are important for their venoms and as a source of potent allergens, such as arginine kinase (AK, EC 2.7.3.3). AK is an enzyme crucial for energy metabolism, keeping the pool of phosphagens in invertebrates, and also an allergen for humans. In this work, we studied AK from the Argentininan spider Polybetes pythagoricus (PpAK), from its complementary DNA to the crystal structure...
2017: PeerJ
https://www.readbyqxmd.com/read/28924250/command-electro-optical-switching-of-photoaligned-liquid-crystal-on-photopatterned-graphene
#14
Andrii Varanytsia, Liang-Chy Chien
We report command electro-optical switching on photolithographically-patterned graphene into a high-density electrode pattern for a high-transmission in-plane-switching (IPS) liquid crystal device. A highly-effective liquid crystal photoalignment method is used to maximize the field-driven optical contrast of a prototyped device. A non-contact and low-temperature photoalignment allows delicate surface treatment required for successful processing of graphene layer into an IPS electrode structure. Electro-optic performance of the graphene-based single pixel laboratory IPS prototype demonstrates the application potential of graphene for liquid crystal electro-optic devices with complex and high-definition electrode patterns...
September 18, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28924213/an-alternate-mode-of-oligomerization-for-e-coli-seca
#15
Aliakbar Khalili Yazdi, Grant C Vezina, Brian H Shilton
SecA is the ATPase of preprotein translocase. SecA is a dimer in solution and changes in its oligomeric state may function in preprotein translocation. The SecA-N68 construct, in which the C-terminal helical domains of SecA are deleted, was used to investigate the mechanism of SecA oligomerization. SecA-N68 is in equilibrium between monomers, dimers, and tetramers. Subunit interactions in the SecA-N68 tetramer are mediated entirely by unstructured regions at its N- and C-termini: when the termini are deleted to yield SecA-N68∆NC, the construct is completely monomeric...
September 18, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28924173/interfacial-origin-of-the-magnetisation-suppression-of-thin-film-yttrium-iron-garnet
#16
A Mitra, O Cespedes, Q Ramasse, M Ali, S Marmion, M Ward, R M D Brydson, C J Kinane, J F K Cooper, S Langridge, B J Hickey
Yttrium iron garnet has a very high Verdet constant, is transparent in the infrared and is an insulating ferrimagnet leading to its use in optical and magneto-optical applications. Its high Q-factor has been exploited to make resonators and filters in microwave devices, but it also has the lowest magnetic damping of any known material. In this article we describe the structural and magnetic properties of single crystal thin-film YIG where the temperature dependence of the magnetisation reveals a decrease in the low temperature region...
September 18, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28923929/exceptionally-tight-membrane-binding-may-explain-the-key-role-of-the-synaptotagmin-7-c2a-domain-in-asynchronous-neurotransmitter-release
#17
Rashmi Voleti, Diana R Tomchick, Thomas C Südhof, Josep Rizo
Synaptotagmins (Syts) act as Ca(2+) sensors in neurotransmitter release by virtue of Ca(2+)-binding to their two C2 domains, but their mechanisms of action remain unclear. Puzzlingly, Ca(2+)-binding to the C2B domain appears to dominate Syt1 function in synchronous release, whereas Ca(2+)-binding to the C2A domain mediates Syt7 function in asynchronous release. Here we show that crystal structures of the Syt7 C2A domain and C2AB region, and analyses of intrinsic Ca(2+)-binding to the Syt7 C2 domains using isothermal titration calorimetry, did not reveal major differences that could explain functional differentiation between Syt7 and Syt1...
September 18, 2017: Proceedings of the National Academy of Sciences of the United States of America
https://www.readbyqxmd.com/read/28923919/multiple-interactions-between-an-arf-gef-complex-and-charged-lipids-determine-activation-kinetics-on-the-membrane
#18
Deepti Karandur, Agata Nawrotek, John Kuriyan, Jacqueline Cherfils
Lipidated small GTPases and their regulators need to bind to membranes to propagate actions in the cell, but an integrated understanding of how the lipid bilayer exerts its effect has remained elusive. Here we focused on ADP ribosylation factor (Arf) GTPases, which orchestrate a variety of regulatory functions in lipid and membrane trafficking, and their activation by the guanine-nucleotide exchange factor (GEF) Brag2, which controls integrin endocytosis and cell adhesion and is impaired in cancer and developmental diseases...
September 18, 2017: Proceedings of the National Academy of Sciences of the United States of America
https://www.readbyqxmd.com/read/28923741/influence-of-molybdenum-doping-on-the-structural-optical-and-electronic-properties-of-wo3-for-improved-solar-water-splitting
#19
Shankara S Kalanur, Hyungtak Seo
Doping WO3 with foreign atoms is a very efficient strategy to modify the structural, optical and electronic properties which could influence its photoelectrochemical (PEC) water splitting activity. In this study, we report a simple and efficient single-step strategy for the fabrication of molybdenum (Mo)-doped WO3 thin films. The characterization results show that doping Mo into WO3 leads to a significant change in the morphology without changing its crystal structure. Elemental mapping and EDS analysis revealed that Mo was homogeneously doped into the crystal lattice of WO3 in the at...
September 8, 2017: Journal of Colloid and Interface Science
https://www.readbyqxmd.com/read/28923714/full-spectroscopic-characterization-of-two-crystal-pseudopolymorphic-forms-of-the-antiandrogen-cortexolone-17%C3%AE-propionate-for-topic-application
#20
Patrizia Ferraboschi, Maria Chiara Sala, Riccardo Stradi, Laura Ragonesi, Clarissa Gagliardi, Paolo Lanzarotti, Enzio M Ragg, Matteo Mori, Fiorella Meneghetti
Cortexolone-17α-propionate (CP) is a topically active antiandrogen useful in the treatment of skin disorders. In the solid state, three anhydrous forms of this drug (CPI, CPII and CPIII) occurr, together with one hydrated crystal (CPW). The single crystal structure of the monohydrated phase, CPW, compared with that of the anhydrous form CPIII, shows a markedly different solid state behavior. These latter pseudopolymorphic forms have also been fully characterized by spectroscopic methods.
September 15, 2017: Steroids
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