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Ortho k

Laura Perdisatt, Samar Moqadasi, Luke O'Neill, Gary Hessman, Alessandra Ghion, Muhammad Qasim Mushtaq Warraich, Alan Casey, Christine O'Connor
Regioisomers of the functional group of the main ligand (L) on a series of [Ru(phen) 2 L] 2+ and [Ru(bpy) 2 L] 2+ complexes, where phen is 1,10 phenanthroline and bpy is 2,2'-bipyridine, were synthesised to investigate the interaction with deoxyribonucleic acid (DNA) as potential therapeutics. UV-Vis binding titrations, thermal denaturation and circular dichroism were used to evaluate their interaction with DNA. The conclusions indicated the significance of the auxiliary ligand; especially 1,10-phenanthroline has on the binding constants (K b )...
February 9, 2018: Journal of Inorganic Biochemistry
R K Altmann, L S Dreissen, E J Salumbides, W Ubachs, K S E Eikema
Molecular hydrogen and its isotopic and ionic species are benchmark systems for testing quantum chemical theory. Advances in molecular energy structure calculations enable the experimental verification of quantum electrodynamics and potentially a determination of the proton charge radius from H_{2} spectroscopy. We measure the ground state energy in ortho-H_{2} relative to the first electronically excited state by Ramsey-comb laser spectroscopy on the EF^{1}Σ_{g}^{+}-X^{1}Σ_{g}^{+}(0,0) Q1 transition. The resulting transition frequency of 2 971 234 992 965(73) kHz is 2 orders of magnitude more accurate than previous measurements...
January 26, 2018: Physical Review Letters
Jina Rajkumari, L Paikhomba Singha, Piyush Pandey
This research employs draft genome sequence data of Klebsiella pneumoniae AWD5 to explore genes that contribute to the degradation of polyaromatic hydrocarbon (PAH) and stimulate plant growth, for rhizosphere-mediated bioremediation. Annotation analysis suggests that the strain AWD5 not only possess gene clusters for PAH utilization, but also for utilization of benzoate, fluorobenzoate, phenylacetate (paa), hydroxyphenylacetic acid (hpa), 3-hydroxyphenyl propionate (mhp). A comparative genome analysis revealed that the genome of AWD5 was highly similar with genomes of environmental as well as clinical K...
February 2018: 3 Biotech
Wenjie Xia, Jake Song, Nitin K Hansoge, Frederick R Phelan, Sinan Keten, Jack F Douglas
Coarse-grained modeling achieves the enhanced computational efficiency required to model glass-forming materials by integrating out "unessential" molecular degrees of freedom, but no effective temperature transferable coarse-graining method currently exists to capture dynamics. We address this fundamental problem through an energy-renormalization scheme, in conjunction with the localization model of relaxation relating the Debye-Waller factor ⟨u2⟩ to the structural relaxation time τ. Taking ortho-terphenyl as a model small-molecule glass-forming liquid, we show that preserving ⟨u2⟩ (at picosecond time scale) under coarse-graining by renormalizing the cohesive interaction strength allows for quantitative prediction of both short- and long-time dynamics covering the entire temperature range of glass formation...
February 5, 2018: Journal of Physical Chemistry. B
L A Surin, I V Tarabukin, S Schlemmer, Y N Kalugina, A van der Avoird
Ab initio calculations of the intermolecular potential energy surface (PES) of CO-N2 have been carried out using the closed-shell single- and double-excitation coupled cluster approach with a non-iterative perturbative treatment of triple excitations method and the augmented correlation-consistent quadruple-zeta (aug-cc-pVQZ) basis set supplemented with midbond functions. The global minimum (De = 117.35 cm-1) of the four-dimensional PES corresponds to an approximately T-shaped structure with the N2 subunit forming the leg and CO the top...
January 28, 2018: Journal of Chemical Physics
Vijyesh K Vyas, Richard C Knighton, Bhalchandra M Bhanage, Martin Wills
Tethered ruthenium-TsDPEN complexes have been applied to the catalysis of the asymmetric transfer hydrogenation of a range of aryl/acetylenic ketones. The introduction of an ortho- substituent to the aryl ring of the substrate results in a reversal of the enantioselectivity, while the introduction of two o-fluoro substituents results in an improvement to the reduction enantioselectivity, as does the replacement of a phenyl ring on the alkyne with a trimethylsilyl group. These effects are rationalized as resulting from a change in the steric properties of the aryl ring and the electronic properties of the alkyne which, when matched in the reduction transition state, combine within a "window" of substrate/catalyst matching to generate products of high ee...
January 31, 2018: Organic Letters
Benhui Yang, Peng Zhang, Chen Qu, Xiaohong Wang, Phillip Stancil, Joel M Bowman, Naduvalath Balakrishnan, Brendan M McLaughlin, Robert C Forrey
We report the first full-dimensional potential energy surface (PES) and quantum mechanical close-coupling calculations for scattering of SiO due to H$_2$. The full-dimensional interaction potential surface was computed using the explicitly correlated coupled-cluster (CCSD(T)-F12b) method and fitted using an invariant polynomial approach. Pure rotational quenching cross sections from initial states $v_1=0$, $j_1$=1-5 of SiO in collision with H$_2$ are calculated for collision energies between 1.0 and 5000 cm$^{-1}$...
January 24, 2018: Journal of Physical Chemistry. A
Thea M Edwards, Howard E Morgan, Coralia Balasca, Naveen K Chalasani, Lauren Yam, Alison M Roark
The Yeast Estrogen Screen (YES) is used to detect estrogenic ligands in environmental samples and has been broadly applied in studies of endocrine disruption. Estrogenic ligands include both natural and manmade "Environmental Estrogens" (EEs) found in many consumer goods including Personal Care Products (PCPs), plastics, pesticides, and foods. EEs disrupt hormone signaling in humans and other animals, potentially reducing fertility and increasing disease risk. Despite the importance of EEs and other Endocrine Disrupting Chemicals (EDCs) to public health, endocrine disruption is not typically included in undergraduate curricula...
January 1, 2018: Journal of Visualized Experiments: JoVE
Jianzhi Zhang, Wanshan Li, Yiguo Dai, Li Shen, Jun Wu
Twenty-nine new limonoids-named xylomolins A₁-A₇, B₁-B₂, C₁-C₂, D-F, G₁-G₅, H-I, J₁-J₂, K₁-K₂, L₁-L₂, and M-N, were isolated from the seeds of the mangrove plant, Xylocarpus moluccensis. Compounds 1-13 are mexicanolides with one double bond or two conjugated double bonds, while 14 belongs to a small group of mexicanolides with an oxygen bridge between C1 and C8. Compounds 15-19 are khayanolides containing a Δ8,14 double bond, whereas 20 and 21 are rare khayanolides containing a Δ14,15 double bond and Δ8,9, Δ14,15 conjugated double bonds, respectively...
January 19, 2018: Marine Drugs
Zhi Chen, Jiaqi Zhou, Xiaomei Qu, Xingtao Zhou, Feng Xue
PURPOSE: To investigate the effect of orthokeratology (ortho-k) lens wear on axial length (AL) growth in juvenile myopic anisometropes. METHODS: This retrospective study consisted of two parts. In Part One, 25 anisometropic participants (mean age, 11.2 ± 1.9 years; 11 females and 14 males) were fitted with ortho-k lenses in the more myopic eye only, and the rate of AL growth was compared between the ortho-k lens wearing eye and the untreated contralateral eye over an average period of 23...
January 10, 2018: Contact Lens & Anterior Eye: the Journal of the British Contact Lens Association
Preety Panwar, Simon Law, Andrew Jamroz, Pouya Azizi, Dongwei Zhang, Marco Ciufolini, Dieter Brömme
BACKGROUND AND PURPOSE: Attempts to generate active site-directed cathepsin K (CatK) inhibitors for the treatment of osteoporosis have failed because of side effects. We have previously shown that an ectosteric tanshinone CatK inhibitor isolated from Salvia miltiorrhiza blocked selectively the collagenase activity of CatK without affecting the active site and demonstrated its in-vivo bone-preserving activity. Here, we characterize the antiresorptive potential of tanshinones, which may provide a scaffold for side effect-free CatK inhibitors...
December 26, 2017: British Journal of Pharmacology
Edmund Leary, Cecile Roche, Hua-Wei Jiang, Iain Grace, M Teresa González, Gabino Rubio-Bollinger, Carlos Romero-Muñiz, Yaoyao Xiong, Qusiy Al-Galiby, Mohammed Noori, Maria A Lebedeva, Kyriakos Porfyrakis, Nícolas Agraït, Andrew Hodgson, Simon J Higgins, Colin J Lambert, Harry L Anderson, Richard J Nichols
We have employed the scanning tunneling microscope break-junction technique to investigate the single-molecule conduct-ance of a family of 5,15-diaryl porphyrins bearing thioacetyl (SAc) or methylsulfide (SMe) binding groups at the ortho-position of the phenyl rings (S2 compounds). These ortho substituents lead to two atropisomers, cis and trans, for each compound, which do not interconvert in solution under ambient conditions; even at 140 °C, isomerization takes several hours (∆H‡ = 63 kJ mol-1; ∆S‡ = -200 J mol-1 K-1 for SAc in C2Cl4D2)...
December 20, 2017: Journal of the American Chemical Society
James J Pagano, Andrew J Garner, Daryl McGoldrick, Bernard S Crimmins, Philip K Hopke, Michael S Milligan, Thomas M Holsen
Our research reports lake trout and walleye polychlorinated dibenzo-p-dioxins (PCDDs), polychlorinated dibenzofurans (PCDFs) and co-planar polychlorinated biphenyls (CP-PCBs) concentrations and age-corrected trends in the Great Lakes over the 2004-2014 period. We determined that age-contaminant corrections are required to accurately report contaminant trends due to significant lake trout age structure changes. The age-trend model (ATM) described here uses a lake-specific age-contaminant regression to mitigate the effect of a fluctuating lake trout age structure to directly improve the log-linear regression model...
December 16, 2017: Environmental Science & Technology
Alejandra P Frasch, León A Bouvier, Florencia M Oppenheimer, Maria Aparecida Juliano, Luiz Juliano, Adriana K Carmona, Juan José Cazzulo, Gabriela T Niemirowicz
Metallocarboxypeptidases (MCPs) of the M32 family, while broadly distributed among prokaryotic organisms, have so far been only found in a few eukaryotes including trypanosomatids. Among these organisms are human and animal pathogens of medical relevance such as Trypanosoma brucei and Trypanosoma cruzi, the respective causative agents of sleeping sickness and Chagas disease. The M32 MCP orthologues found in these parasites share 72% protein sequence identity. They also present a cytosolic localization, a similar pattern of expression and a marked preference for Arg/Lys residues at P1'...
December 12, 2017: Molecular and Biochemical Parasitology
Nan Lu, Yaqi Wang, Shiqi Ning, Wenjing Zhao, Min Qian, Ying Ma, Jia Wang, Lingyun Fan, Jiunian Guan, Xing Yuan
A series of plasmonic Ag-TiO2/H3PW12O40 composite films were fabricated and immobilized by validated preparation technique. The chemical composition and phase, optical, SPR effect and pore-structure properties together with the morphology of as-prepared composite film are well-characterized. The multi-synergies of as-prepared composite films were gained by combined action of electron-capture action via H3PW12O40, visible-response induced by Ag, and Schottky-junction formed between TiO2-Ag. Under simulated sunlight, the maximal K app of o-chlorophenol (o-CP) reached 0...
December 11, 2017: Scientific Reports
Hyunsu Do, Eungsu Kang, Byeongseon Yang, Hyung Joon Cha, Yoo Seong Choi
Tyrosinase efficiently catalyzes the ortho-hydroxylation of monophenols and the oxidation of diphenols without any additional cofactors. Although it is of significant interest for the biosynthesis of catechol derivatives, the rapid catechol oxidase activity and inactivation of tyrosinase have hampered its practical utilization as a monophenol monooxygenase. Here, we prepared a functional tyrosinase that exhibited a distinguished monophenolase/diphenolase activity ratio (V max mono/ V max di = 3.83) and enhanced catalytic efficiency against L-tyrosine (k cat  = 3...
December 8, 2017: Scientific Reports
T Chino, Y Nukui, Y Morishita, K Moriya
Background: The bactericidal effect of disinfectants against biofilms is essential to reduce potential endoscopy-related infections caused by contamination. Here, we investigated the bactericidal effect of a high-level disinfectant, peracetic acid (PAA), against Staphylococcus aureus and Pseudomonas aeruginosa biofilm models in vitro. Methods: S. aureus and P. aeruginosa biofilms were cultured at 35 °C for 7 days with catheter tubes. The following high-level disinfectants (HLDs) were tested: 0...
2017: Antimicrobial Resistance and Infection Control
Vellekkatt Jamsheena, Chikkagundagal K Mahesha, M Nibin Joy, Ravi S Lankalapalli
A phenyliodine(III) diacetate mediated umpolung reactivity of the tertiary amines with suitably substituted o-hydroxybenzyl and phenyl groups is exploited to facilitate o-C(sp2)-H functionalization to afford diaryl ethers. The presence of an o-CHO and secondary amine functionalities in the resulting diaryl ether, generated in situ, were utilized for synthesis of dibenzoxazepines and dibenzoxazepinones. Mild conditions and relative broad substrate scope, and potential for further diversification of the diaryl ethers are highlights of this methodology...
December 5, 2017: Organic Letters
T B Ward, E Miliordos, P D Carnegie, S S Xantheas, M A Duncan
Vanadium and niobium cation-water complexes, V(+)(H2O) and Nb(+)(H2O), are produced by laser vaporization in a pulsed supersonic expansion, mass selected in a time-of-flight spectrometer, and studied with infrared photodissociation spectroscopy using rare gas atom (Ar, Ne) complex predissociation. The vibrational bands measured in the O-H stretching region contain K-type rotational sub-band structure, which provides insight into the structures of these complexes. However, rotational sub-bands do not exhibit the simple patterns seen previously for other metal ion-water complexes...
June 14, 2017: Journal of Chemical Physics
Muthulakshmi T, Dhanadeep Dutta, Priya Maheshwari, P K Pujari
We report an experimental evidence for the phase separation of ethanol-water mixture confined in mesoporous silica with different pore size using positron annihilation lifetime spectroscopy (PALS). A bulk-like liquid in the core of the pore and a distinct interfacial region near the pore surface have been identified based on ortho-positronium lifetime components. The lifetime corresponding to the core liquid shows similar behavior as the bulk liquid mixture while the interfacial lifetime shows an abrupt rise within a particular range of ethanol concentration depending on the pore size...
November 21, 2017: Journal of Physics. Condensed Matter: An Institute of Physics Journal
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