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排序方式: 共有429条查询结果,搜索用时 15 毫秒
41.
Philipp Bader Arieh Iserles Karolina Kropielnicka Pranav Singh 《Foundations of Computational Mathematics》2014,14(4):689-720
The computation of the semiclassical Schrödinger equation presents major challenges because of the presence of a small parameter. Assuming periodic boundary conditions, the standard approach consists of semi-discretisation with a spectral method, followed by an exponential splitting. In this paper we sketch an alternative strategy. Our analysis commences with the investigation of the free Lie algebra generated by differentiation and by multiplication with the interaction potential: it turns out that this algebra possesses a structure which renders it amenable to a very effective form of asymptotic splitting: exponential splitting where consecutive terms are scaled by increasing powers of the small parameter. This leads to methods which attain high spatial and temporal accuracy and whose cost scales as \({\mathcal {O}}\!\left( M\log M\right) \) , where \(M\) is the number of degrees of freedom in the discretisation. 相似文献
42.
Karolina Hyz Robert Kawȩcki Elżbieta Bednarek Wojciech Bocian Jerzy Sitkowski Lech Kozerski 《Magnetic resonance in chemistry : MRC》2010,48(8):575-584
Topotecan (TPT) is in clinical use as an antitumor agent, hycamtin?. Because of this, it requires both biologically and chemically useful information to be available. TPT acts by binding to the covalent complex formed by nicked DNA and topoisomerase I. This has a poisonous effect since inserted into the single‐strand nick and TPT inhibits its religation. We used NMR to trace TPT dynamics, tautomerism and solvolysis products in various solvents and conditions. Chemical stability was assessed in methanol and DMSO as compared to water, and the regioselectivity of the N‐ and O‐methylation was studied using various alkylating agents. The reaction products of quaternization of the nitrogen atom and methylation of the oxygen atom were characterized by means of ESI MS, 1H/13C‐HMBC and ‐HSQCAD NMR. We have focused on the NMR characterization of TPT with an anticipation that its aggregation, tumbling properties and the intramolecular dipolar interactions will be a common feature for other compounds described in this article. These features can also be useful in tracing the interactions of this class of topoisomerase I (TopoI) poisons with DNA. Moreover, the results explained shed light on the recently disclosed problem of lack of stability of TPT in the heart tissue homogenate samples using the analytical assays developed for this class of compounds carried out in the presence of methanol. Copyright © 2010 John Wiley & Sons, Ltd. 相似文献
43.
Marcin Kubisiak Karolina Zelga Wojciech Bury Iwona Justyniak Krzysztof Budny-Godlewski Zbigniew Ochal Janusz Lewiński 《Chemical science》2015,6(5):3102-3108
This paper reports a series of comparative experiments on the activity of carbon- and oxygen-centred radical species in a model reaction of the radical addition of THF to imines mediated by a series of zinc alkyl/air reaction systems. The study strongly contradicts the notion that generally R˙ radicals are the initiating species in organic reactions mediated by RnM/air systems, and simultaneously demonstrates that oxygen-centred radical species are the key intermediates responsible for the initiation process. In addition, a new efficient RZn(L)/air initiating system for radical organic reactions exampled by a model reaction of radical addition of THF to imines is developed. Moreover, the isolation and structural characterization of the first zinc alkylperoxide supported by a carboxylate ligand, [Zn4(μ3-OOtBu)3(μ4-O)(O2CEt)3]2, as well as the novel octanuclear zinc oxo(alkoxide) aggregate with entrapped O–THF species, [Zn4(μ4-O)(μ3-2-O–THF)(O2CEt)5]2, provide clear mechanistic signatures for the mode of function of the RZn(O2CR′)/air system. 相似文献
44.
Karolina Graczyk Tobias Haven Prof. Dr. Lutz Ackermann 《Chemistry (Weinheim an der Bergstrasse, Germany)》2015,21(24):8812-8815
The so‐called magic methyl effect significantly boosts the bioactivities and physical properties of pharmacologically active drugs. Direct introduction of the methyl group by C?H activation was accomplished with a versatile iron catalyst, which enabled the C?H methylation of (hetero)benzamides, anilides, alkenes, and even alkanes by triazole assistance in a chemo‐, site‐ and diastereo‐selective fashion. 相似文献
45.
Agata Górska Karolina Szulc Ewa Ostrowska-Ligęza Joanna Bryś Magdalena Wirkowska-Wojdyła 《Journal of Thermal Analysis and Calorimetry》2017,128(1):177-183
Epoxy-based nanocomposites containing different concentrations (0–3%) of surface-modified graphene nanosheets (GNS) with 3-aminopropyltriethoxysilane were prepared and their thermal and mechanical properties including dynamic mechanical analysis, tensile strength, hardness, and abrasion tests were evaluated in order to have a database for thermo-mechanical properties of epoxy nanocomposites. The main aim of this study was to understand the optimum percentage of GNS which would perform the best reinforcing influence on mechanical and physical performance of an epoxy nanocomposite. The results explain how applying the analysis of variance (ANOVA) method as a useful tool in optimization of GNS concentration in preparation of high-performance epoxy-based nanocomposites. 相似文献
46.
Virender K. Sharma Karolina M. Siskova Radek Zboril Jorge L. Gardea-Torresdey 《Advances in colloid and interface science》2014
This review paper presents the overview of processes involved in transformation of organic-coated silver nanoparticles (AgNPs) in biological systems and in the aquatic environment. The coating on AgNPs greatly influences the fate, stability, and toxicity of AgNPs in aqueous solutions, biological systems, and the environment. Several organic-coated AgNP systems are discussed to understand their stability and toxicity in biological media and natural water. Examples are presented to demonstrate how a transformation of organic-coated AgNPs in an aqueous solution is affected by the type of coating, pH, kind of electrolyte (mono- or divalent), ionic strength, organic ligands (inorganic and organic), organic matter (fulvic and humic acids), redox conditions (oxic and anoxic), and light. Results of cytotoxicity, genotoxicity, and ecotoxicity of coated AgNPs to food chain members (plants, bacteria, and aquatic and terrestrial organisms) are reviewed. Key factors contributing to toxicity are the size, shape, surface coating, surface charge, and conditions of silver ion release. AgNPs may directly damage the cell membranes, disrupt ATP production and DNA replication, alternate gene expressions, release toxic Ag+ ion, and produce reactive oxygen species to oxidize biological components of the cell. A progress made on understanding the mechanism of organic-coated AgNP toxicity using different analytical techniques is presented. 相似文献
47.
Tian F Cziferszky M Jiao D Wahlström K Geng J Scherman OA 《Langmuir : the ACS journal of surfaces and colloids》2011,27(4):1387-1390
We demonstrate a supramolecular peptide separation approach by the selective immobilization of peptides bearing an N-terminal tryptophan onto a CB[8]-modified gold substrate, followed by electrochemical release. The CB[8]-stabilized heteroternary complexes were characterized by (1)H NMR, ESI-MS, UV/vis, and fluorescence spectroscopy and cyclic voltammetry. Micropatterned CB[8]-modified gold substrates were found to trap only the recognizable N-tryptophan-containing peptides from a peptide mixture that could be visualized as green peptide arrays under fluorescence microscopy. Subsequently, the bound peptides were released from the modified substrates by the controlled single-electron reduction of viologen. The fully reversible trap-and-release process was repeated for 13 cycles, and the cumulative release profile of the dye-peptide conjugate was monitored by fluorescence spectroscopy, indicating that no degradation occurred. 相似文献
48.
Jarosaw Widelski Katarzyna Gawe-Bben Karolina Czech Emil Paluch Olga Bortkiewicz Solomiia Kozachok Tomasz Mroczek Piotr Okiczyc 《Molecules (Basel, Switzerland)》2023,28(1)
Tyrosinase is a key enzyme in the melanogenesis pathway. Melanin, the product of this process, is the main pigment of the human skin and a major protection factor against harmful ultraviolet radiation (UVR). Increased melanin synthesis due to tyrosinase hyperactivity can cause hyperpigmentation disorders, which in consequence causes freckles, age spots, melasma, or postinflammatory hyperpigmentation. Tyrosinase overproduction and hyperactivity are triggered by the ageing processes and skin inflammation as a result of oxidative stress. Therefore, the control of tyrosinase activity is the main goal of the prevention and treatment of pigmentation disorders. Natural products, especially propolis, according to their phytochemical profile abundant in polyphenols, is a very rich resource of new potential tyrosinase inhibitors. Therefore, this study focused on the assessment of the tyrosinase inhibitory potential of six extracts obtained from the European propolis samples of various origins. The results showed the potent inhibitory activity of all tested propolis extracts towards commercially available mushroom tyrosinase. The four most active propolis extracts showed inhibitory activity in the range of 86.66–93.25%. Apart from the evaluation of the tyrosinase inhibition, the performed research included UHPLC–DAD–MS/MS (ultra high performance liquid chromatography coupled with diode array detection and tandem mass spectrometry) phytochemical profiling as well as antioxidant activity assessment using the 2,2-diphenyl-1-picrylhydrazyl (DPPH) and the 2,2”-azino-bis(3-ethylbenzothiazoline-6-sulfuric acid (ABTS) radical scavenging tests. Moreover, statistical analysis was used to correlate the tyrosinase inhibitory and antioxidant activities of propolis extracts with their phytochemical composition. To summarise, the results of our research showed that tested propolis extracts could be used for skin cosmeceutical and medical applications. 相似文献
49.
Dr. Łukasz Mąkolski Vadim Szejko Dr. Karolina Zelga Dr. Adam Tulewicz Dr. Piotr Bernatowicz Dr. Iwona Justyniak Prof. Janusz Lewiński 《Chemistry (Weinheim an der Bergstrasse, Germany)》2021,27(18):5666-5674
Simple RZnOR’ alkoxides are among the first known organozinc compounds, and widespread interest in their multifaced chemistry has been driven by their fundamental significance and potential applications including various catalytic reactions. Nevertheless, their chemistry in solution and in the solid state remains both relatively poorly understood and a subject of constant debate. Herein, the synthesis and structural characterization of long-sought structural forms, a roof-like trimer [(tBuZn)3(μ-OC(H)Ph2)2(μ3-OC(H)Ph2)] and a ladder-type tetramer [(PhZn)4(μ-OC(H)Ph2)2(μ3-OC(H)Ph2)2], incorporating diphenylmethanolate as a model alkoxide ligand, are reported. Both novel aggregates are robust in the solid state and resistant towards mechanical force. By using 1H NMR and diffusion-order spectroscopy, it is demonstrated that new RZnOR’ alkoxides are kinetically labile in solution and readily undergo ligand scrambling, such as in the case of Schlenk equilibrium. The elucidated key structural issues, which have remained undiscovered for decades, significantly advance the chemistry of RZnOR’ alkoxides and should support the rational design of zinc alkoxide-based applications. 相似文献
50.
Karolina Chrabąszcz Dr. Andrzej Błauż Martyna Gruchała Marcin Wachulec Dr. Błażej Rychlik Prof. Damian Plażuk 《Chemistry (Weinheim an der Bergstrasse, Germany)》2021,27(20):6254-6262
Two series of the ferrocenyl and ruthenocenyl analogues of etoposide bearing 1,2,3-triazolyl or aminoalkyl linker were synthesized and evaluated for their cytotoxic properties, influence on the cell cycle, ability to induce tubulin polymerization, and inhibition of topoisomerase II activity. We found that the replacement of the etoposide carbohydrate moiety with a metallocenyl group led to organometallic conjugates exhibiting differentiated antiproliferative activity. Biological studies demonstrated that two ferrocenylalkylamino conjugates were notably more active than etoposide, with submicromolar or low-micromolar IC50 values towards SW620, etoposide-resistant SW620E, and methotrexate-resistant SW620M cancer cell lines. Moreover, the simplest ferrocenylmethylamino conjugate exerted dual inhibitory action against tubulin polymerization and topoisomerase II activity while other studied compounds affected only topoisomerase II activity. 相似文献