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101.
An isoform-selective, small-molecule inhibitor targets the autoregulatory mechanism of p21-activated kinase 总被引:1,自引:0,他引:1
Deacon SW Beeser A Fukui JA Rennefahrt UE Myers C Chernoff J Peterson JR 《Chemistry & biology》2008,15(4):322-331
Autoregulatory domains found within kinases may provide more unique targets for chemical inhibitors than the conserved ATP-binding pocket targeted by most inhibitors. The kinase Pak1 contains an autoinhibitory domain that suppresses the catalytic activity of its kinase domain. Pak1 activators relieve this autoinhibition and initiate conformational rearrangements and autophosphorylation events leading to kinase activation. We developed a screen for allosteric inhibitors targeting Pak1 activation and identified the inhibitor IPA-3. Remarkably, preactivated Pak1 is resistant to IPA-3. IPA-3 also inhibits activation of related Pak isoforms regulated by autoinhibition, but not more distantly related Paks, nor >200 other kinases tested. Pak1 inhibition by IPA-3 in live cells supports a critical role for Pak in PDGF-stimulated Erk activation. These studies illustrate an alternative strategy for kinase inhibition and introduce a highly selective, cell-permeable chemical inhibitor of Pak. 相似文献
102.
Electron-hole symmetry upon p- and n-doping of conducting organic polymers is rationalized with Hückel theory by the presence of symmetrically located intragap states. Since density functional theory (DFT) predicts very different geometries and energy level diagrams for conjugated pi-systems than semiempirical methods, it is an interesting question whether DFT confirms the existence of electron-hole symmetry predicted at the Hückel level. To answer this question, geometries of oligothiophene anions with 5-19 rings were optimized and their UV/vis spectra were calculated with time-dependent DFT. Although DFT does not produce symmetrically placed sub-band energy levels, spectra of cations and anions are almost identical. The similarity in transition energies and oscillator strengths of anions and cations can be explained by the fact that the single sub-band energy level of cations lies above the valence band by the same amount of energy as the single sub-band level of anions lies below the conduction band. This and the resemblance of the energy level spacings in valence bands of cations to those in conduction bands of anions give rise to peaks with equal energies and oscillator strengths. 相似文献
103.
Philip M. Keil Ademola Soyemi Kilian Weisser Prof. Tibor Szilvási Prof. Christian Limberg Dr. Terrance J. Hadlington 《Angewandte Chemie (International ed. in English)》2023,62(19):e202381961
The open-shell cationic stannylene-iron(0) complex 4 ( 4 =[PhiPDippSn⋅Fe⋅IPr]+; PhiPDipp={[Ph2PCH2Si(iPr)2](Dipp)N}; Dipp=2,6-iPr2C6H3; IPr=[(Dipp)NC(H)]2C:) cooperatively and reversibly cleaves dihydrogen at the Sn−Fe interface under mild conditions (1.5 bar, 298 K), in forming bridging hydrido-complex 6 . The One-electron oreduction of the related GeII−Fe0 complex 3 leads to oxidative addition of one C−P linkage of the PhiPDipp ligand in an intermediary Fe−I complex, leading to FeI phosphide species 7 . One-electron reduction reaction of 4 gives access to the iron(−I) ferrato-stannylene, 8 , giving evidence for the transient formation of such a species in the reduction of 3 . The covalently bound tin(II)-iron(−I) compound 8 has been characterised through EPR spectroscopy, SQUID magnetometry, and supporting computational analysis, which strongly indicate a high localization of electron spin density at Fe−I in this unique d9-iron complex. 相似文献
104.
Mikolasch A Wurster M Lalk M Witt S Seefeldt S Hammer E Schauer F Jülich WD Lindequist U 《Chemical & pharmaceutical bulletin》2008,56(7):902-907
Novel cephalosporins, penicillins, and carbacephems were synthesized by amination of catechols with amino-beta-lactams like cefadroxil, amoxicillin, ampicillin and the structurally related carbacephem loracarbef using laccase from Trametes sp. All isolated monoaminated products inhibited the growth of several Gram positive bacterial strains in the agar diffusion assay, among them methicillin-resistant Staphylococcus aureus strains and vancomycin-resistant Enterococci. Observed differences in the cytotoxicity and in vivo activity in a "Staphylococcus-infected, immune suppressed mouse" model are discussed. 相似文献
105.
106.
Ulrike Ritzinger Jakob Puchinger Richard F. Hartl 《Annals of Operations Research》2016,236(2):341-358
The organization of a specialized transportation system to perform transports for elderly and handicapped people is usually modeled as dial-a-ride problem. Users place transportation requests with specified pickup and delivery locations and times. The requests have to be completed under user inconvenience considerations by a specified fleet of vehicles. In the dial-a-ride problem, the aim is to minimize the total travel times respecting the given time windows, the maximum user ride times, and the vehicle restrictions. This paper introduces a dynamic programming algorithm for the dial-a-ride problem and demonstrates its effective application in (hybrid) metaheuristic approaches. Compared to most of the works presented in literature, this approach does not make use of any (commercial) solver. We present an exact dynamic programming algorithm and a dynamic programming based metaheuristic, which restricts the considered solution space. Then, we propose a hybrid metaheuristic algorithm which integrates the dynamic programming based algorithms into a large neighborhood framework. The algorithms are tested on a given set of benchmark instances from the literature and compared to a state-of-the-art hybrid large neighborhood search approach. 相似文献
107.
108.
109.
Dehn twists around simple closed curves in oriented surfaces satisfy the braid relations. This gives rise to a group theoretic
map from the braid group to the mapping class group. We prove here that this map is trivial in homology with any trivial coefficients
in degrees less than g/2. In particular this proves an old conjecture of J. Harer. The main tool is categorical delooping in the spirit of (Tillmann
in Invent Math 130:257–175, 1997). By extending the homomorphism to a functor of monoidal 2-categories, is seen to induce a map of double loop spaces on the plus construction of the classifying spaces. Any such map is null-homotopic.
In an appendix we show that geometrically defined homomorphisms from the braid group to the mapping class group behave similarly
in stable homology.
The first author was supported by Inha University research grant. 相似文献
110.
Davidson RJ Weigand JJ Burford N Cameron TS Decken A Werner-Zwanziger U 《Chemical communications (Cambridge, England)》2007,(44):4671-4673
The quantitative displacement of triflate groups in 1,3-ditriflato-2,4-bis(2,6-dimethylphenyl)cyclodiphospha-2,4-diazane by DMAP (4-dimethylaminopyridine) or Me(3)P gives dicationic complexes containing bifunctional diphosphorus Lewis acceptors. 相似文献