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11.
Kawai Y Tsukamoto S Ito J Akimoto K Takahashi M 《Chemical & pharmaceutical bulletin》2011,59(9):1110-1116
The blockade of human ether-a-go-go-related gene (hERG) potassium channels is widely regarded as the predominant cause of drug-induced QT prolongation. The correlation analysis between the inhibition of the hERG channel (hERG inhibition) and physicochemical properties was investigated by use of in-house quinolone antibiotics as model compounds. In order to establish a simple prediction model of hERG inhibition, we focused on the comprehensible physicochemical parameters such as lipophilicity (log P) and basicity (pK(a)). At first, the risk associated with increasing log P and pK(a) was examined by statistical analysis. It was demonstrated that the risk associated with increasing log P and pK(a) by one unit, respectively, almost identically increased. Consequently, equal attention should be paid to both parameters on hERG inhibition. Next, a prediction model of hERG inhibition which was represented by log P and pK(a) was investigated. As a result, we built the stepwise discriminant prediction model which took advantage of the risk judgment by zone classification. In conclusion, the impact of log P and pK(a) on hERG inhibition was clarified relatively and quantitatively. The quantitative risk assessment established based on both parameters, was considered to be a practical and useful tool in avoiding hERG inhibition and in the rational drug design for drug discovery, especially in lead optimization. Moreover, we also carried out a trend analysis using a different derivative and demonstrated that both parameters were equally significant for hERG inhibition. 相似文献
12.
Kishida I Koyama Y Kuwabara A Yamamoto T Oba F Tanaka I 《The journal of physical chemistry. B》2006,110(16):8258-8262
Migration of Li+ ions via the vacancy mechanism in LiX (X = F, Cl, Br, and I) with the rocksalt and hypothetical zinc blende structures and Li2X (X = O, S, Se, and Te) with the antifluorite structure has been investigated using first-principles projector augmented wave calculations with the generalized gradient approximation. The migration paths and energies, determined by the nudged-elastic-band method, are discussed on the basis of two idealized models: the rigid-sphere and charged-sphere models. The trajectories and energy profiles of the migration in these lithium compounds vary between these two models, depending on the anion species and crystal structure. The migration energies in LiX with both the rocksalt and hypothetical zinc blende structures show a tendency to decrease with increasing periodic number of the anion species in the periodic table. This is consistent with the widely accepted view that anion species with large ionic radii and high polarizabilities are favorable for good ionic conduction. In contrast, Li2O exhibits the lowest migration energy among Li2X compounds, although O is the smallest among the chalcogens, indicating that electrostatic attractive interactions play the dominant role in the inter-ion interactions in Li2O and, therefore, in the ion migration. 相似文献
13.
Sudo Y Shirasaki D Harada S Nishida A 《Journal of the American Chemical Society》2008,130(38):12588-12589
1-Methoxy-3-trimethylsiloxy-1,3-butadiene (Danishefsky's diene) is recognized as a synthetically useful diene due to its high reactivity in the Diels-Alder reaction with electron-deficient alkenes to give oxygen-functionalyzed cyclohexenes and substituted cyclohexenones, which are important building blocks for the total synthesis of natural products. However, the development of catalytic enantioselective versions of Diels-Alder reactions using Danishefsky type dienes with electron-deficient alkenes has been difficult because of the instability of the dienes under Lewis acidic conditions. Only highly reactive CO and CN double bonds are employed in a hetero-Diels-Alder reaction which proceeds under catalysis of chiral Lewis acids. We have developed a new chiral ligand, BINAMIDE, which is easily prepared from 1,1'-binaphtyl-2,2'-diamine by acylation. The highly diastereo- and enantioselective Diels-Alder reaction of Danishefsky type dienes with electron-deficient alkenes in the presence of an Yb(III)-BINAMIDE complex has been developed. The reaction proceeded in an exoselective mode and gave chiral highly functionalized cyclohexene derivatives in good yields. 相似文献
14.
Drag reduction in spatially developing turbulent boundary layers by spatially intermittent blowing at constant mass-flux 总被引:1,自引:0,他引:1
Yukinori Kametani Koji Fukagata Ramis Örlü Philipp Schlatter 《Journal of Turbulence》2016,17(10):913-929
A series of large-eddy simulations of spatially developing turbulent boundary layers with uniform blowing at moderate Reynolds numbers (based on free-stream velocity, U∞, and momentum thickness, θ) up to Reθ ≈ 2500 were performed with the special focus on the effect of intermittent (separated in streamwise direction) blowing sections. The number of blowing sections, N, investigated is set to be 3, 6, 20, 30 and compared to N = 1, which constitutes the reference case, while the total wall-mass flux is constrained to be the same for all considered cases, corresponding to a blowing amplitude of 0.1% of U∞ for the reference case. Results indicate that the reference case provides a net-energy saving rate of around 18%, which initially decreases at most 2% points for N = 3 but recovers with increasing N, where the initial reduction of the drag reduction is found to be related to the shorter streamwise length of the intermittent blowing sections. The physical decomposition of the skin friction drag through the Fukagata-Iwamoto-Kasagi (FIK) identity shows that the distribution of all components over each blowing section has similar trends, resulting in similar averaged values over the whole control region. 相似文献
15.
o-Formyl-substituted beta,beta-difluorostyrenes readily react with NH(2)OH.HCl or NH(4)OAc to afford 3-fluoroisoquinoline derivatives in good yield via (i) the formation of the corresponding oximes or imines and (ii) subsequent intramolecular replacement of a vinylic fluorine by the sp(2) nitrogen of the iminomethyl group (HON=CH- or HN=CH-). Beta,beta-Difluorostyrenes bearing an o-diazenyl group (HN=N-), generated by reduction of the corresponding diazonium ions, undergo a similar substitution to afford 3-fluorinated cinnolines. 相似文献
16.
Taniguchi Y Ikehara T Kamo N Watanabe Y Yamasaki H Toyoshima Y 《Photochemistry and photobiology》2007,83(2):311-316
The photoreceptor phoborhodopsin (ppR; also called sensory rhodopsin II) forms a complex with its cognate the Halobacterial transducer II (pHtrII) in the membrane, through which changes in the environmental light conditions are transmitted to the cytoplasm in Natronomonas pharaonis to evoke negative phototaxis. We have applied a fluorescence resonance energy transfer (FRET)-based method for investigation of the light-induced conformational changes of the ppR/pHtrII complex. Several far-red dyes were examined as possible fluorescence donors or acceptors because of the absence of the spectral overlap of these dyes with all the photointermediates of ppR. The flash-induced changes of distances between the donor and an acceptor linked to cysteine residues which were genetically introduced at given positions in pHtrII(1-159) and ppR were determined from FRET efficiency changes. The dye-labeled complex was studied as solubilized in 0.1% n-dodecyl-beta-D-maltoside (DDM). The FRET-derived changes in distances from V78 and A79 in pHtrII to V185 in ppR were consistent with the crystal structure data (Moukhametzianov, R. et al. [2006] Nature, 440, 115-119). The distance from D102 in pHtrII linker region to V185 in ppR increased by 0.33 angstroms upon the flash excitation. These changes arose within 70 ms (the dead time of instrument) and decayed with a rate of 1.1 +/- 0.2 s. Thus, sub-angstrom-scale distance changes in the ppR/pHtrII complex were detected with this FRET-based method using far-red fluorescent dyes; this method should be a valuable tool to investigate conformation changes in the transducer, in particular its dynamics. 相似文献
17.
It is shown that the Dirac equations in general higher dimensional Kerr–NUT–de Sitter spacetimes are separated into ordinary differential equations. 相似文献
18.
Tanaka Kazuya Tani Yukinori Kozai Naofumi Ohnuki Toshihiko 《Journal of Radioanalytical and Nuclear Chemistry》2022,331(2):1109-1114
Journal of Radioanalytical and Nuclear Chemistry - We investigated the sorption of Pu(IV) on biogenic Mn oxide, composed of Mn(IV) oxide and hyphae, produced by Mn(II)-oxidizing fungus. The... 相似文献
19.
Sampreeth Thayyil Yukinori Nishigami Md. Jahirul Islam P. K. Hashim Ken'ya Furuta Kazuhiro Oiwa Jian Yu Min Yao Toshiyuki Nakagaki Nobuyuki Tamaoki 《Chemistry (Weinheim an der Bergstrasse, Germany)》2022,28(30):e202200807
Adenosine triphosphate (ATP) is the energy source for various biochemical processes and biomolecular motors in living things. Development of ATP antagonists and their stimuli-controlled actions offer a novel approach to regulate biological processes. Herein, we developed azobenzene-based photoswitchable ATP antagonists for controlling the activity of motor proteins; cytoplasmic and axonemal dyneins. The new ATP antagonists showed reversible photoswitching of cytoplasmic dynein activity in an in vitro dynein-microtubule system due to the trans and cis photoisomerization of their azobenzene segment. Importantly, our ATP antagonists reversibly regulated the axonemal dynein motor activity for the force generation in a demembranated model of Chlamydomonas reinhardtii. We found that the trans and cis isomers of ATP antagonists significantly differ in their affinity to the ATP binding site. 相似文献
20.
Guuske F. Busscher Laurent Lefort Jozef G.O. Cremers Marco Mottinelli Roel W. Wiertz Ben de Lange Yutaka Okamura Yukinori Yusa Kazuhiko Matsumura Hideo Shimizu Johannes G. de Vries André H.M. de Vries 《Tetrahedron: Asymmetry》2010,21(13-14):1709-1714
Two routes for the preparation of an N-aryl β-amino acid, an important precursor for the cholesterol-lowering drug Ezetimibe, were investigated. The first pathway proceeds via an Rh- or Ir-catalyzed asymmetric hydrogenation of N-aryl enamine giving the desired product with up to 82% ee. The other pathway involves a direct asymmetric reductive amination (DARA) of the β-keto ester which yielded the β-amino ester in high yield and 97% ee. Subsequent copper-catalyzed N-arylation gave the target compound. 相似文献