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71.
C. A. De Simone E. E. Castellano C. A. Fantin L. B. Zinner G. Vicentini 《Phosphorus, sulfur, and silicon and the related elements》2013,188(3-4)
Abstract The crystal structure of the complex of formula {|Nd(NCS)3 (HMPA)3‖ |Nd(NCS)3 (HMPA)4|} was determined by three-dimensional X-ray diffraction methods and refined anisotropically to a R=0.040. The compound crystallizes in the trigonal system, space group R3 (No 146), with a=19.947(3), b=19.947(3), c=20.106(3) Å, α=β=90, γ=120°, V=6928(4) Å3, M=1891.4, Z=3, Dc=1.360 g cm?3, λ(MoKα)=0.71073 Å, μ=1.4 cm?1, F (000)=2922.01. There are two independent Nd3+ ions located in the three fold axis. One of them, located at the origin (000) is coordinated to nitrogen atoms of three symmetry related NCS? anions which are below the (x y) plane (negative z) and also to the oxygen atoms of three symmetry related HMPA groups above that plane. The coordination polyhedron is a slightly distorted octahedron. The other Nd3+ ion is located at (00,0.5025(1)). It is coordinated to the nitrogen atoms of three symmetry related NCS? anions above the (xy 1/2) plane and to oxygen atoms of three symmetry related HMPA groups below that plane. Another HMPA group has the O and P atoms located on the three-fold axis, above the (xy 1/2) plane. The coordination number is in this case 7 and the polyhedron is a capped trigonal antiprism. The mean distances are: Nd-N=2.44 Å, Nd-0=2.35 Å and Nd-N=2.52 Å, Nd-0=2.36 Å for the octahedron and antiprism configurations, respectively. (CNPq, FAPESP, FINEP) 相似文献
72.
73.
Paulo Herbert Simone Morais Paula Paíga Arminda Alves Lúcia Santos 《International journal of environmental analytical chemistry》2013,93(6):391-400
A procedure for the determination of seven indicator PCBs in soils and sediments using microwave-assisted extraction (MAE) and headspace solid-phase microextraction (HS-SPME) prior to GC-MS/MS is described. Optimization of the HS-SPME was carried out for the most important parameters such as extraction time, sample volume and temperature. The adopted methodology has reduced consumption of organic solvents and analysis runtime. Under the optimized conditions, the method detection limit ranged from 0.6 to 1?ng/g when 5?g of sample was extracted, the precision on real samples ranged from 4 to 21% and the recovery from 69 to 104%. The proposed method, which included the analysis of a certified reference material in its validation procedure, can be extended to several other PCBs and used in the monitoring of soil or sediments for the presence of PCBs. 相似文献
74.
We categorify the notion of an infinitesimal braiding in a linear strict symmetric monoidal category, leading to the notion of a (strict) infinitesimal 2-braiding in a linear symmetric strict monoidal 2-category. We describe the associated categorification of the 4-term relations, leading to six categorified relations. We prove that any infinitesimal 2-braiding gives rise to a flat and fake flat 2-connection in the configuration space of n particles in the complex plane, hence to a categorification of the Knizhnik–Zamolodchikov connection. We discuss infinitesimal 2-braidings in a certain monoidal 2-category naturally assigned to every differential crossed module, leading to the notion of a symmetric quasi-invariant tensor in a differential crossed module. Finally, we prove that symmetric quasi-invariant tensors exist in the differential crossed module associated to Wagemann's version of the String Lie-2-algebra. As a corollary, we obtain a more conceptual proof of the flatness of a previously constructed categorified Knizhnik–Zamolodchikov connection with values in the String Lie-2-algebra. 相似文献
75.
76.
It is shown in the literature that Tollmien−Schlichting waves can be damped and transition delayed by a proper modulation of the streamwise velocity in a boundary layer (BL), which can be obtained using miniature vortex generators (MVGs). Experiments show that the amplitude of TS waves is not always monotonically damped past the MVGs. In this study, direct numerical simulations and local stability analysis have been performed in order to provide an interpretation of the experiments and to characterize further the stabilization mechanism induced by this type of control. (© 2015 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim) 相似文献
77.
Simone Madama Ermelinda Falletta Amir Mohammad Malvandi Kevin Arzoni Carlo Brogna Marco Varelli Matteo Bertelli Matteo Conti Martina Larini Federico Guidugli Pietro Traldi Simone Cristoni 《Journal of mass spectrometry : JMS》2022,57(8):e4876
In this work, the isolation step in the linear ion trap was performed using different “q values” conditions at a low collision-induced dissociation (CID) energy leading to the parent ion resolution improvements, reasonably due to better ion energy distribution. According to the results, we obtained a greater resolution and mass accuracy operating in both traditional electrospray and low voltage ionization near the q value = 0.778 and with a CID energy of 10%. This effect was evaluated with low-molecular-mass compounds (skatole and arginine). The proposed optimization yielded a superior instrument performance without adding technological complexity to mass spectrometry analyses. 相似文献
78.
Francesca Sisto Simone Carradori Paolo Guglielmi Mattia Spano Daniela Secci Arianna Granese Anatoly P. Sobolev Rossella Grande Cristina Campestre Maria Carmela Di Marcantonio Gabriella Mincione 《Molecules (Basel, Switzerland)》2021,26(7)
Following a similar approach on carvacrol-based derivatives, we investigated the synthesis and the microbiological screening against eight strains of H. pylori, and the cytotoxic activity against human gastric adenocarcinoma (AGS) cells of a new series of ether compounds based on the structure of thymol. Structural analysis comprehended elemental analysis and 1H/13C/19F NMR spectra. The analysis of structure–activity relationships within this molecular library of 38 structurally-related compounds reported that some chemical modifications of the OH group of thymol led to broad-spectrum growth inhibition on all isolates. Preferred substitutions were benzyl groups compared to alkyl chains, and the specific presence of functional groups at para position of the benzyl moiety such as 4-CN and 4-Ph endowed the most anti-H. pylori activity toward all the strains with minimum inhibitory concentration (MIC) values up to 4 µg/mL. Poly-substitution on the benzyl ring was not essential. Moreover, several compounds characterized by the lowest minimum inhibitory concentration/minimum bactericidal concentration (MIC/MBC) values against H. pylori were also tested in order to verify a cytotoxic effect against AGS cells with respect to 5-fluorouracil and carvacrol. Three derivatives can be considered as new lead compounds alternative to current therapy to manage H. pylori infection, preventing the occurrence of severe gastric diseases. The present work confirms the possibility to use natural compounds as templates for the medicinal semi-synthesis. 相似文献
79.
Tiziana Forleo Alessandro Zappi Dora Melucci Martina Ciriaci Francesco Griffoni Simone Bacchiocchi Melania Siracusa Tamara Tavoloni Arianna Piersanti 《Molecules (Basel, Switzerland)》2021,26(9)
The international seafood trade is based on food safety, quality, sustainability, and traceability. Mussels are bio-accumulative sessile organisms that need regular control to guarantee their safe consumption. However, no well-established and validated methods exist to trace mussel origin, even if several attempts have been made over the years. Recently, an inorganic multi-elemental fingerprint coupled to multivariate statistics has increasingly been applied in food quality control. The mussel shell can be an excellent reservoir of foreign inorganic chemical species, allowing recording long-term environmental changes. The present work investigates the multi-elemental composition of mussel shells, including Al, Cu, Cr, Zn, Mn, Cd, Co, U, Ba, Ni, Pb, Mg, Sr, and Ca, determined by inductively-coupled plasma mass-spectrometry in Mytilus galloprovincialis collected along the Central Adriatic Coast (Marche Region, Italy) at 25 different sampling sites (18 farms and 7 natural banks) located in seven areas. The experimental data, coupled with chemometric approaches (principal components analysis and linear discriminant analysis), were used to create a statistical model able to discriminate samples as a function of their production site. The LDA model is suitable for achieving a correct assignment of >90% of individuals sampled to their respective harvesting locations and for being applied to counteract fraud. 相似文献
80.
Candida Manelfi Jonas Gossen Silvia Gervasoni Carmine Talarico Simone Albani Benjamin Joseph Philipp Francesco Musiani Giulio Vistoli Giulia Rossetti Andrea Rosario Beccari Alessandro Pedretti 《Molecules (Basel, Switzerland)》2021,26(4)
The 3CL-Protease appears to be a very promising medicinal target to develop anti-SARS-CoV-2 agents. The availability of resolved structures allows structure-based computational approaches to be carried out even though the lack of known inhibitors prevents a proper validation of the performed simulations. The innovative idea of the study is to exploit known inhibitors of SARS-CoV 3CL-Pro as a training set to perform and validate multiple virtual screening campaigns. Docking simulations using four different programs (Fred, Glide, LiGen, and PLANTS) were performed investigating the role of both multiple binding modes (by binding space) and multiple isomers/states (by developing the corresponding isomeric space). The computed docking scores were used to develop consensus models, which allow an in-depth comparison of the resulting performances. On average, the reached performances revealed the different sensitivity to isomeric differences and multiple binding modes between the four docking engines. In detail, Glide and LiGen are the tools that best benefit from isomeric and binding space, respectively, while Fred is the most insensitive program. The obtained results emphasize the fruitful role of combining various docking tools to optimize the predictive performances. Taken together, the performed simulations allowed the rational development of highly performing virtual screening workflows, which could be further optimized by considering different 3CL-Pro structures and, more importantly, by including true SARS-CoV-2 3CL-Pro inhibitors (as learning set) when available. 相似文献