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41.
Dongdong Li Luyao Wang Ernesto Yagüe Linlin Dai Xiumei Zhao Zibo Yang Shuang Zhi Yunhui Hu 《应用有机金属化学》2019,33(10)
An innovative ternary copper(II) complex, [Cu(Cl‐PIP)(Tyr)Cl]n, has been synthesized and characterized using infrared spectroscopy, elemental analysis and single‐crystal X‐ray diffraction analysis. X‐ray crystallography indicates that the Cu atom is five‐coordinated in a square‐pyramidal configuration. The unit forms a one‐dimensional chain along the crystallographic c‐axis. The complex was screened for cytotoxicity against a panel of eight human cancer cell lines, namely MDA‐MB‐231, CAL‐51, K562, HeLa, SGC‐7901, A549, MCF‐7 and SMMC‐7721. The best anticancer activity was obtained with triple‐negative breast cancer CAL‐51 and MDA‐MB‐231 cell lines, with IC50 values in the range 0.035–0.10 μM, and this was better than using carboplatin. The complex inhibits proteasomal chymotrypsin‐like activity, and docking studies reveal its interaction with 20S proteasome. In addition, the complex causes accumulation of ubiquitinated proteins, induces apoptosis and inhibits cell proliferation, indicating its great potential as a novel therapy for triple‐negative breast cancer. 相似文献
42.
43.
Alberto García‐Peñas José M. Gómez‐Elvira Ernesto Pérez María L. Cerrada 《Journal of polymer science. Part A, Polymer chemistry》2013,51(15):3251-3259
Terpolymers based on propylene with 1‐pentene and 1‐hexene as comonomeric units are satisfactorily synthesized using a metallocene catalyst. Thus, several terpolymers are prepared with distinct overall compositions in comonomers as well as three different 1‐pentene/1‐hexene ratios at a given composition to evaluate the influence on polymerization activity, intrinsic viscosity, and microstructural details. The new trigonal δ polymorph is observed in those quenched terpolymers with a global content in comonomers of about 14 mol %, independently of the ratio between both comonomers. However, preliminary results indicate a profound influence of that ratio on the crystallization rate. © 2013 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2013, 51, 3251–3259 相似文献
44.
José Luis Castrejon-Flores Oscar Ernesto Guevara-Moreno Raúl Ricardo Díaz-Contreras Atilano Gutiérrez-Carrillo Marco Franco-Pérez 《Phosphorus, sulfur, and silicon and the related elements》2013,188(11):1062-1066
AbstractWe present a multicomponent reaction strategy to synthesize a (dihydro-1H-benzo[d]imidazole)phosphonate family of compounds, using benzimidazoles, diethyl chlorophosphate and aliphatic amines as starting reactants. Giving its simplicity, our procedure involves reaction times of only few hours and avoid the usage of any catalyst agent. All the newly synthesized compounds were characterized by Nuclear Magnetic Resonance spectroscopy (1H, 13C and 31P) and mass spectrometry by the DART method. 相似文献
45.
Francine F. Nachtigall Eduardo Ernesto Castellano Faruk Nome 《Supramolecular chemistry》2013,25(6):453-458
The interactions of calix[6]arene and p-tert-butylcalix[6]arene with aliphatic amines in acetonitrile solution were studied by spectrophotometric titrations in the UV region and 1H NMR spectrometry. Calix[6]arenes can undergo two deprotonations by aliphatic amines and the extent of the second proton transfer is mainly governed by the size of the α-substituent of the amine. 1H NMR spectra show that the macrocycle adopts a 1,2,3-alternate conformation and that the α-hydrogens of the ammonium ions are shielded by the π-clouds of the aromatic rings. The X-ray crystal structure of the dihexylammonium complex of the p-tert-butylcalix[6]arene dianion, reported here, confirms the 1,2,3-alternate conformation and shows one of the two ammonium moieties encapsulated in the inner cavity of the macrocycle. 相似文献
46.
Mostafa Mesgar Dr. Payam Kaghazchi Prof. Dr. Timo Jacob Dr. Ernesto Pichardo‐Pedrero Dr. Margret Giesen Dr. Ernesto Pichardo‐Pedrero Dr. Margret Giesen Prof. Dr. Harald Ibach Dr. Noelia B. Luque Prof. Dr. Wolfgang Schmickler 《Chemphyschem》2013,14(1):233-236
Motivated by experimental studies of two‐dimensional Ostwald ripening on Au(100) electrodes in chlorine‐containing electrolytes, we have studied diffusion processes using density functional theory. We find that chlorine has a propensity to temporary form AuCl complexes, which diffuse significantly faster than gold adatoms. With and without chlorine, the lowest activation energy is found for the exchange mechanism. Chlorine furthermore reduces the activation energy for the detachment from kink sites. Kinetic Monte Carlo simulations were performed on the basis of extensive density functional theory calculations. The island‐decay rate obtained from these Monte Carlo simulations, as well as the decay rate obtained from the theoretical activation energies and frequency factors when inserted into analytical solutions for Ostwald ripening, are in agreement with experimental island‐decay rates in chlorine‐containing electrolytes. 相似文献
47.
Ernesto Mesto Fernando Scordari Maria Lacalamita Luisa De Cola Roberta Ragni Gianluca Maria Farinola 《Acta Crystallographica. Section C, Structural Chemistry》2013,69(5):480-482
The title complex, [Ir2(C18H13FNO2S)4Cl2]·C7H8, was crystallized from dichloromethane solution under a toluene atmosphere. It is a dimeric complex in which each of the two IrIII centres is octahedrally coordinated by two bridging chloride ligands and by two chelating cyclometalated 2‐(4‐benzylsulfonyl‐2‐fluorophenyl)pyridine ligands. The crystal structure analysis unequivocally establishes the trans disposition of the two cyclometalated ligands bound to each IrIII centre, contrary to our previous hypothesis of a cis disposition. The latter was based on the 1H NMR spectra of a series of dimeric benzylsulfonyl‐functionalized dichloride‐bridged iridium complexes, including the compound described in the present work [Ragni et al. (2009). Chem. Eur. J. 15 , 136–148]. The toluene solvent molecules, embedded in cavities in the crystal structure, are highly disordered and could not be modelled successfully; their contribution was removed from the refinement using the SQUEEZE routine in the program PLATON [Spek (2009). Acta Cryst. D 65 , 148–155]. 相似文献
48.
Manoel Carneiro Oliveira‐Junior Aldaíza Salomão Monteiro Ernesto César Pinto Leal‐Junior Egberto Munin Rodrigo Aléxis Lazo Osório Wellington Ribeiro Rodolfo Paula Vieira 《Photochemistry and photobiology》2013,89(1):173-178
This study investigated the effects of low‐level laser therapy (LLLT) in the liver function, structure and inflammation in a experimental model of carbon tetrachloride (CCl4)‐induced liver cirrhosis. Wistar rats were divided into Control, LLLT, CCl4 and CCl4+LLLT groups. CCl4 groups received CCl4 (0.4 g kg?1; i.p.), three times a week, for 12 weeks. A 830 nm LLLT was performed with a continuous wave, 35 mW, 2.5 J cm?2 per point, applied to four points of the liver (right and left upper and lower extremities, in the four lobes of the liver) for 2 weeks. Liver structure and inflammation (cirrhotic areas, collagen deposition, inflammation, density of Kupffer and hepatic stellate cells) and function (aspartate aminotransferase, alkaline phosphatase, gamma glutamyltransferase, lactate dehydrogenase, total proteins and globulins) were evaluated. LLLT significantly reduced CCl4‐increased aspartate aminotransferase (P < 0.001), alkaline phosphatase (P < 0.001), gamma‐glutamyl transferase (P < 0.001) and lactate dehydrogenase (P < 0.01) activity, as well as total proteins (P < 0.05) and globulins (P < 0.01). LLLT also reduced the number of cirrhotic areas, the collagen accumulation and the hepatic inflammatory infiltrate. Of note, LLLT reduced CCl4‐increased number of Kupffer cells (P < 0.05) and hepatic stellate cells (P < 0.05). We conclude that LLLT presents beneficial effects on liver function and structure in an experimental model of CCl4‐induced cirrhosis. 相似文献
49.
Crispín Cristóbal Dr. Yohar A. Hernández Dr. Joaquín López‐Serrano Prof. Dr. Margarita Paneque Dr. Ana Petronilho Prof. Dr. Manuel L. Poveda Dr. Verónica Salazar Florencia Vattier Dr. Eleuterio Álvarez Dr. Celia Maya Prof. Dr. Ernesto Carmona 《Chemistry (Weinheim an der Bergstrasse, Germany)》2013,19(12):4003-4020
The reactivity of a series of iridium? pyridylidene complexes with the formula [TpMe2Ir(C6H5)2(C(CH)3C(R)N H] ( 1 a – 1 c ) towards a variety of substrates, from small molecules, such as H2, O2, carbon oxides, and formaldehyde, to alkenes and alkynes, is described. Most of the observed reactivity is best explained by invoking 16 e? unsaturated [TpMe2Ir(phenyl)(pyridyl)] intermediates, which behave as internal frustrated Lewis pairs (FLPs). H2 is heterolytically split to give hydride? pyridylidene complexes, whilst CO, CO2, and H2C?O provide carbonyl, carbonate, and alkoxide species, respectively. Ethylene and propene form five‐membered metallacycles with an IrCH2CH(R)N (R=H, Me) motif, whereas, in contrast, acetylene affords four‐membered iridacycles with the IrC(?CH2)N moiety. C6H5(C?O)H and C6H5C?CH react with formation of Ir? C6H5 and Ir? C?CPh bonds and the concomitant elimination of a molecule of pyridine and benzene, respectively. Finally the reactivity of compounds 1 a – 1 c against O2 is described. Density functional theory calculations that provide theoretical support for these experimental observations are also reported. 相似文献
50.
Weber Jeffrey K. Morrone Joseph A. Bagchi Sugato Pabon Jan D. Estrada Kang Seung-gu Zhang Leili Cornell Wendy D. 《Journal of computer-aided molecular design》2022,36(5):391-404
Journal of Computer-Aided Molecular Design - We here present a streamlined, explainable graph convolutional neural network (gCNN) architecture for small molecule activity prediction. We first... 相似文献