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Ortho k

Ravindra M Satpute, Pramod K Kushwaha, D P Nagar, P V L Rao
Riot control agents (RCA) are lachrymatory, irritating compounds which temporarily incapacitate the uncontainable crowd. Ortho-Chlorobenzylidene-malononitrile (CS), 2-chloroacetophenone (CN), dibenz[b,f]1:4-oxazepine (CR), and nonivamide (PAVA) are synthetic RCAs, while oleoresin extract of chili known as oleoresin capsicum (OC) a natural irritant has been in use by various law enforcement agencies. Though efficacy of these agents is beyond doubt, they suffer from certain drawbacks including toxicity, production cost, and ecological compatibility...
February 2018: Inhalation Toxicology
R N Prasad Tulichala, Mallepalli Shankar, K C Kumara Swamy
Palladium-catalyzed ortho-amidation of indole-3-carboxylic acids with isothiocyanates by using the deciduous directing group nature of carboxyl functionality to afford indole-2-amides is demonstrated. Both C-H functionalization and decarboxylation took place in a one pot and hence this carboxyl group served as a unique, deciduous (or traceless) directing group. This reaction offers a broad substrate scope as demonstrated for several other heterocyclic carboxylic acids like chromene-3-carboxylic acid, imidazo[1,2-a]pyridine-2-carboxylic acid, benzofuran-2-carboxylic acid, pyrrole-2-carboxylic acid and thiophene-2-carboxylic acid...
March 19, 2018: Journal of Organic Chemistry
Shuang Luo, Lingwei Gao, Zongsu Wei, Richard Spinney, Dionysios D Dionysiou, Wei-Ping Hu, Liyuan Chai, Ruiyang Xiao
Hydroxyl radical (• OH) based advanced oxidation technologies (AOTs) are effective for removing non‒steroidal anti-inflammatory drugs (NSAIDs) during water treatment. In this study, we systematically investigated the degradation kinetics of naproxen (NAP), a representative NSAID, with a combination of experimental and theoretical approaches. The second-order rate constant (k) of• OH oxidation of NAP was measured to be (4.32 ± 0.04) × 109  M-1  s-1 , which was in a reasonable agreement with transition state theory calculated k value (1...
March 5, 2018: Water Research
Prama Pallavi, Marc Pretze, Julio Caballero, Yingchun Li, Björn B Hofmann, Eleni Stamellou, Sarah Klotz, Carmen Wängler, Björn Wängler, Ralf Loesel, Steffen Roth, Bastian Theisinger, Handan Moerz, Uta Binzen, Wolfgang Greffrath, Rolf-Detlef Treede, Martin C Harmsen, Bernhard K Krämer, Mathias Hafner, Benito A Yard, Anna-Isabelle Kälsch
We studied the chemical entities within N-octanoyl dopamine (NOD) responsible for transient receptor potential channels of the vanilloid receptor subtype 1 (TRPV1) activation and inhibition of inflammation. The efficacy of NOD to activate TRPV1 was significantly higher compared to variants in which the ortho-dihydroxy groups were acetylated, one of the hydroxy groups was omitted (N-octanoyl tyramine) or the ester functionality consisted of a bulky fatty acid (N-pivaloyl dopamine). Shortening of the amide linker (ΔNOD) slightly increased its efficacy which further increased by interchanging the carbonyl and amide groups (ΔNODR)...
March 15, 2018: Journal of Medicinal Chemistry
Rajendra H Patil, Firoz A Kalam Khan, Kaivalya Jadhav, Manoj Damale, Siddique Akber Ansari, Hamad M Alkahtani, Azmat Ali Khan, Shantanu D Shinde, Rajesh Patil, Jaiprakash N Sangshetti
We report the synthesis of some new piperazine-sulphonamide linked Schiff bases as fungal biofilm inhibitors with antibacterial and antifungal potential. The biofilm inhibition result of Candida albicans proposed that the compounds 6b (IC50  = 32.1 μM) and 6j (IC50  = 31.4 μM) showed higher inhibitory activity than the standard fluconazole (IC50  = 40 μM). Compound 6d (MIC = 26.1 μg/mL) with a chloro group at the para position was found to be the most active antibacterial agent of the series against Bacillus subtilis when compared with the standard ciprofloxacin (MIC = 50 μg/mL)...
March 15, 2018: Archiv der Pharmazie
Konrad Skotnicki, Julio Ramón De la Fuente, Alvaro Cañete, Eduardo Berrios, Krzysztof Bobrowski
The absorption-spectral and kinetic behavior of radical ions and neutral hydrogenated radicals of seven 3-styryl-quinoxalin-2(1 H)-one (3-SQ) derivatives, one without substituents in styryl moiety, four others with electron donating (R = -CH3 , -OCH3 , -N(CH3 )2) or electron withdrawing (R = -OCF3 ) substituents in para-position in benzene ring, and remaining two with double methoxy substituents (-OCH3 ), however, at different position (meta/para and ortho/meta) have been studied by UV-vis spectrophotometric pulse radiolysis in a neat acetonitrile saturated with argon (Ar) and oxygen (O2 ) and in 2-propanol saturated with Ar, at room temperature...
March 13, 2018: Journal of Physical Chemistry. B
Chiara Perruchon, Sotirios Vasileiadis, Constantina Rousidou, Evangelia S Papadopoulou, Georgia Tanou, Martina Samiotaki, Constantinos Garagounis, Athanasios Molassiotis, Kalliope K Papadopoulou, Dimitrios G Karpouzas
A correction to this article has been published and is linked from the HTML and PDF versions of this paper. The error has been fixed in the paper.
March 12, 2018: Scientific Reports
Miri Na, Aeri Yoo
PURPOSE: To evaluate the effectiveness of the orthokeratology (OK) lens slowing myopic progression compared with no intervention in pediatric eyes METHODS: A retrospective review of medical records was performed on 45 monocular myopic subjects 7 to 13 years of age who were treated with monocular ortho-k lens and followed-up for more than 12 months. The monocular myopia in the subjects' eyes was -0.75 to -4.25 D (diopter), and near emmetropia in the contralateral and with-the-rule astigmatism no greater than -1...
March 9, 2018: Japanese Journal of Ophthalmology
Jonathan T Sockolosky, Eleonora Trotta, Giulia Parisi, Lora Picton, Leon L Su, Alan C Le, Akanksha Chhabra, Stephanie L Silveria, Benson M George, Indigo C King, Matthew R Tiffany, Kevin Jude, Leah V Sibener, David Baker, Judith A Shizuru, Antoni Ribas, Jeffrey A Bluestone, K Christopher Garcia
Interleukin-2 (IL-2) is a cytokine required for effector T cell expansion, survival, and function, especially for engineered T cells in adoptive cell immunotherapy, but its pleiotropy leads to simultaneous stimulation and suppression of immune responses as well as systemic toxicity, limiting its therapeutic use. We engineered IL-2 cytokine-receptor orthogonal ( ortho ) pairs that interact with one another, transmitting native IL-2 signals, but do not interact with their natural cytokine and receptor counterparts...
March 2, 2018: Science
Dongzheng Yang, Xixi Hu, Dong H Zhang, Daiqian Xie
Solving the time-independent close coupling equations of a diatom-diatom inelastic collision system by using the rigorous close-coupling approach is numerically difficult because of its expensive matrix manipulation. The coupled-states approximation decouples the centrifugal matrix by neglecting the important Coriolis couplings completely. In this work, a new approximation method based on the coupled-states approximation is presented and applied to time-independent quantum dynamic calculations. This approach only considers the most important Coriolis coupling with the nearest neighbors and ignores weaker Coriolis couplings with farther K channels...
February 28, 2018: Journal of Chemical Physics
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
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